From 2154ba256c6cbaa554c1f508ce68286dfc8ddeaa Mon Sep 17 00:00:00 2001 From: Teodoro Laino Date: Tue, 25 Nov 2008 10:57:52 +0000 Subject: [PATCH] clening cell type (removing everything connected with units), removing UNIT keyword from CELL and defining instead units for A,B,C and ABC keywords. Added two more keywords in COORD sections to have an additional and disentangled control of the units for coordinates (UNIT and SCALEDi, in &COORD). Updating the whole bunch of regtests and resetting 9 for numerics (due to the new conversion tools). Several cosmetics. Moreover, this commit introduces the possibility to have units also for output quantities. At the moment this keyword is supported only for a minor set of print_keys (essentially the ones that were depending on the unit_of_length of cell). More work to do on this topic in the future. svn-origin-rev: 7967 --- src/atoms_input.F | 43 +- src/cell_types.F | 152 ++-- src/cp_output_handling.F | 16 +- src/fist_environment.F | 2 +- src/fist_neighbor_lists.F | 33 +- src/input_constants.F | 5 - src/input_cp2k_dft.F | 35 +- src/input_cp2k_mm.F | 2 +- src/input_cp2k_motion.F | 2 +- src/input_cp2k_restarts.F | 115 +-- src/input_cp2k_subsys.F | 104 ++- src/kg_core.F | 127 ++- src/kg_gpw_pw_env_methods.F | 3 - src/kg_neighbor_lists.F | 84 +- src/mixed_environment.F | 2 +- src/particle_types.F | 72 +- src/paw_proj_set_types.F | 4 +- src/qs_core_energies.F | 138 ++-- src/qs_interactions.F | 114 ++- src/qs_linres_nmr_utils.F | 6 +- src/qs_neighbor_lists.F | 732 +++++------------- src/qs_rho0_methods.F | 15 +- src/qs_rho0_types.F | 25 +- tests/DFTB/regtest-nonscc/MoS.inp | 1 - tests/DFTB/regtest-nonscc/ch2o-1.inp | 1 - tests/DFTB/regtest-nonscc/ch2o-2.inp | 1 - tests/DFTB/regtest-nonscc/ch2o-3.inp | 1 - tests/DFTB/regtest-nonscc/ch2o-r.inp | 1 - tests/DFTB/regtest-nonscc/h2-1.inp | 1 - tests/DFTB/regtest-nonscc/h2-2.inp | 1 - tests/DFTB/regtest-nonscc/h2-3.inp | 1 - tests/DFTB/regtest-nonscc/h2-4.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_1.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_2.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_3.inp | 1 - tests/DFTB/regtest-nonscc/h2o-32_4.inp | 1 - tests/DFTB/regtest-nonscc/n2.inp | 1 - tests/DFTB/regtest-nonscc/s2.inp | 1 - tests/DFTB/regtest-scc/H+.inp | 1 - tests/DFTB/regtest-scc/ch2o-1.inp | 1 - tests/DFTB/regtest-scc/ch2o-2.inp | 1 - tests/DFTB/regtest-scc/ch2o-3.inp | 1 - tests/DFTB/regtest-scc/ch2o-4.inp | 1 - tests/DFTB/regtest-scc/ch2o-5.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot1.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot2.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot3.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot4.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot5.inp | 1 - tests/DFTB/regtest-scc/ch2o-ot6.inp | 1 - tests/DFTB/regtest-scc/ch2o-p.inp | 1 - tests/DFTB/regtest-scc/ch2o-r.inp | 1 - 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tests/Fist/regtest-8/G96.inp | 1 - tests/Fist/regtest-8/G96_ei_scale.inp | 1 - tests/Fist/regtest-8/water.inp | 1 - tests/Fist/regtest-8/water_2.inp | 1 - tests/Fist/regtest-8/water_vel.inp | 1 - tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp | 1 - tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp | 1 - .../Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp | 1 - tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp | 1 - tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp | 1 - .../Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp | 1 - .../Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp | 1 - tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp | 1 - .../Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp | 1 - .../Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp | 1 - tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp | 1 - tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp | 1 - tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp | 1 - tests/Fist/regtest/1atom_multipole.inp | 1 - tests/Fist/regtest/H+.inp | 1 - tests/Fist/regtest/Si_1000.inp | 1 - tests/Fist/regtest/TNF2.inp | 1 - tests/Fist/regtest/argon.inp | 1 - tests/Fist/regtest/argon_msst.inp | 1 - tests/Fist/regtest/argon_msst_damped.inp | 1 - tests/Fist/regtest/argon_npt.inp | 1 - tests/Fist/regtest/butane.inp | 1 - tests/Fist/regtest/deca_ala.inp | 1 - tests/Fist/regtest/deca_ala2.inp | 1 - tests/Fist/regtest/deca_ala2_xyz.inp | 1 - tests/Fist/regtest/deca_ala2_xyz_pdb.inp | 1 - tests/Fist/regtest/deca_ala3.inp | 1 - tests/Fist/regtest/deca_ala4.inp | 1 - tests/Fist/regtest/deca_ala5.inp | 1 - tests/Fist/regtest/deca_ala_avg2.inp | 1 - tests/Fist/regtest/deca_ala_intern.inp | 1 - tests/Fist/regtest/deca_ala_noavg.inp | 1 - tests/Fist/regtest/deca_ala_reftraj.inp | 1 - tests/Fist/regtest/deca_ala_reftraj2.inp | 1 - tests/Fist/regtest/deca_ala_reftraj3.inp | 1 - .../Fist/regtest/deca_ala_subsys_section.txt | 1 - tests/Fist/regtest/ef.inp | 1 - tests/Fist/regtest/ethene.inp | 1 - tests/Fist/regtest/gmax.inp | 1 - tests/Fist/regtest/h2.inp | 1 - tests/Fist/regtest/h2_parse.inp | 3 +- tests/Fist/regtest/h2o-32-g3x3-mult.inp | 1 - tests/Fist/regtest/h2po4.inp | 1 - tests/Fist/regtest/multi_frag.inp | 1 - tests/Fist/regtest/multi_frag_check.inp | 1 - tests/Fist/regtest/multi_psf.inp | 1 - tests/Fist/regtest/multipole_ch_dip.dbg_f.inp | 1 - .../regtest/multipole_ch_dip.dbg_f_real.inp | 1 - .../regtest/multipole_ch_dip.dbg_f_rec.inp | 1 - .../regtest/multipole_ch_dip_qu.dbg_f.inp | 1 - tests/Fist/regtest/multipole_ch_qu.dbg_f.inp | 1 - .../regtest/multipole_ch_qu.dbg_f_real.inp | 1 - .../regtest/multipole_ch_qu.dbg_f_rec.inp | 1 - tests/Fist/regtest/multipole_charge.dbg_f.inp | 1 - .../regtest/multipole_charge.dbg_f_real.inp | 1 - .../regtest/multipole_charge.dbg_f_rec.inp | 1 - tests/Fist/regtest/multipole_charge.inp | 1 - tests/Fist/regtest/multipole_charge2.inp | 1 - tests/Fist/regtest/multipole_charge3.inp | 1 - tests/Fist/regtest/multipole_charge_check.inp | 1 - .../Fist/regtest/multipole_charge_dipole.inp | 1 - .../regtest/multipole_charge_quadrupole.inp | 1 - tests/Fist/regtest/multipole_dip_qu.dbg_f.inp | 1 - .../regtest/multipole_dip_qu.dbg_f_real.inp | 1 - .../regtest/multipole_dip_qu.dbg_f_rec.inp | 1 - tests/Fist/regtest/multipole_dipole.dbg_f.inp | 1 - .../regtest/multipole_dipole.dbg_f_real.inp | 1 - .../regtest/multipole_dipole.dbg_f_rec.inp | 1 - tests/Fist/regtest/multipole_dipole.inp | 1 - .../regtest/multipole_dipole_quadrupole.inp | 1 - .../regtest/multipole_quadrupole.dbg_f.inp | 1 - .../multipole_quadrupole.dbg_f_real.inp | 1 - .../multipole_quadrupole.dbg_f_rec.inp | 1 - tests/Fist/regtest/multipole_quadrupole.inp | 1 - tests/Fist/regtest/multipole_zero.inp | 1 - tests/Fist/regtest/pot_bend.inp | 1 - tests/Fist/regtest/pot_bond.inp | 1 - tests/Fist/regtest/pot_input.inp | 1 - tests/Fist/regtest/pot_onfo.inp | 1 - tests/Fist/regtest/pot_onfo_elec.inp | 1 - tests/Fist/regtest/pot_tor.inp | 1 - tests/Fist/regtest/pot_ub.inp | 1 - tests/Fist/regtest/water32_hbonds_2.inp | 1 - tests/Fist/regtest/water_1.inp | 1 - tests/Fist/regtest/water_1_res_1.inp | 1 - tests/Fist/regtest/water_1_res_2.inp | 1 - tests/Fist/regtest/water_1_res_3.inp | 1 - tests/Fist/regtest/water_2.inp | 1 - tests/Fist/regtest/water_2_rescaleF.inp | 1 - tests/Fist/regtest/water_3.inp | 1 - tests/Fist/regtest/water_3_dist.inp | 1 - tests/Fist/regtest/water_3_g3x3.inp | 1 - tests/Fist/regtest/water_hbonds_dist.inp | 1 - tests/Fist/regtest/water_intern.inp | 1 - tests/Fist/water.inp | 1 - tests/Fist/water3.inp | 1 - tests/Fist/water512.inp | 1 - tests/Fist/water8192.inp | 1 - tests/Fist/water_1.inp | 1 - tests/Fist/water_2.inp | 1 - tests/Fist/water_IPBV.inp | 1 - tests/KG/regtest/h2o-2.inp | 1 - tests/KG/regtest/h2o.inp | 1 - tests/KG/regtest/h2o_energy.inp | 1 - tests/KG/regtest/kg_gpw_1H2O_TF.inp | 1 - tests/KG/regtest/kg_gpw_2H2O_llp.inp | 1 - tests/KG/regtest/kg_gpw_2H2O_md.inp | 1 - tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp | 1 - tests/KG/regtest/kg_gpw_2H2O_ppot.inp | 1 - tests/KG/regtest/nai-0.inp | 1 - tests/KG/regtest/nai-1.inp | 1 - tests/KG/regtest/nai-2.inp | 1 - tests/KG/regtest/nai-3.inp | 1 - tests/KG/regtest/nai-4.inp | 1 - tests/KG/regtest/nai-5.inp | 1 - tests/MC/regtest/GEMC_NVT_box1.inp | 1 - tests/MC/regtest/GEMC_NVT_box2.inp | 1 - tests/MC/regtest/GEMC_NpT_box1.inp | 1 - tests/MC/regtest/GEMC_NpT_box2.inp | 1 - tests/MC/regtest/GEMC_swap_box1.inp | 1 - tests/MC/regtest/MC_Fist_box1.inp | 1 - tests/MC/regtest/MC_Fist_box2.inp | 1 - tests/MC/regtest/MC_KG.inp | 1 - tests/MC/regtest/MC_QS.inp | 2 - tests/MC/regtest/bias_template.inp | 1 - tests/MC/regtest/canonical.inp | 1 - tests/MC/regtest/canonical_bias.inp | 1 - tests/MC/regtest/virial.inp | 1 - tests/NEB/regtest-1/2gly_B-NEB.inp | 1 - tests/NEB/regtest-1/2gly_CI-NEB.inp | 1 - tests/NEB/regtest-1/2gly_EB-NEB.inp | 1 - tests/NEB/regtest-1/2gly_IT-NEB.inp | 1 - tests/NEB/regtest-1/TEST_FILES_RESET | 3 + tests/NEB/regtest-2/2gly_DIIS-DNEB.inp | 1 - tests/NEB/regtest-2/2gly_DIIS-NEB.inp | 1 - 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.../H2O-qmmm-gauss-14-geep-8.inp | 2 - .../H2O-qmmm-gauss-14-geep-9.inp | 2 - .../QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 1 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 2 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | 2 - tests/QMMM/QS/regtest-3/constr.inp | 2 - tests/QMMM/QS/regtest-3/constr_hb_mm.inp | 2 - tests/QMMM/QS/regtest-3/constr_hb_qm.inp | 2 - tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 2 - tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 2 - 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| 2 +- tests/QS/regtest-sym/c_24_CoSn.inp | 2 +- tests/QS/regtest-sym/c_24_Ctb.inp | 2 +- tests/QS/regtest-sym/c_24_Cu2Te.inp | 2 +- tests/QS/regtest-sym/c_24_CuS.inp | 2 +- tests/QS/regtest-sym/c_24_InNi2.inp | 2 +- tests/QS/regtest-sym/c_24_Li3N.inp | 2 +- tests/QS/regtest-sym/c_24_LiBC.inp | 2 +- tests/QS/regtest-sym/c_24_MoS2.inp | 2 +- tests/QS/regtest-sym/c_24_Na3As.inp | 2 +- tests/QS/regtest-sym/c_24_Ni3Sn.inp | 2 +- tests/QS/regtest-sym/c_24_NiAs.inp | 2 +- tests/QS/regtest-sym/c_24_W2B5.inp | 2 +- tests/QS/regtest-sym/c_24_aLa.inp | 2 +- tests/QS/regtest-sym/c_24_graphite.inp | 2 +- tests/QS/regtest-sym/c_24_hcpA3.inp | 2 +- tests/QS/regtest-sym/c_24_idealo.inp | 2 +- tests/QS/regtest-sym/c_24_lavesC14.inp | 2 +- tests/QS/regtest-sym/c_24_lavesC36.inp | 2 +- tests/QS/regtest-sym/c_24_londsalite.inp | 2 +- tests/QS/regtest-sym/c_24_sHex.inp | 2 +- tests/QS/regtest-sym/c_24_tridymite.inp | 2 +- tests/QS/regtest-sym/c_25_AgAuSe.inp | 2 +- tests/QS/regtest-sym/c_25_AlPS4.inp | 2 +- tests/QS/regtest-sym/c_25_BaS3.inp | 2 +- tests/QS/regtest-sym/c_27_C3Cr7.inp | 2 +- tests/QS/regtest-sym/c_27_CNCl.inp | 2 +- tests/QS/regtest-sym/c_27_CaCl2.inp | 2 +- tests/QS/regtest-sym/c_27_CaTiO3.inp | 2 +- tests/QS/regtest-sym/c_27_CdPt3.inp | 2 +- tests/QS/regtest-sym/c_27_CdSb.inp | 2 +- tests/QS/regtest-sym/c_27_Cementite.inp | 2 +- tests/QS/regtest-sym/c_27_Co2Si.inp | 2 +- tests/QS/regtest-sym/c_27_CrB.inp | 2 +- tests/QS/regtest-sym/c_27_Cu3Sb.inp | 2 +- tests/QS/regtest-sym/c_27_CuSbS2.inp | 2 +- tests/QS/regtest-sym/c_27_CuTe.inp | 2 +- tests/QS/regtest-sym/c_27_Fe2C.inp | 2 +- tests/QS/regtest-sym/c_27_FeB.inp | 2 +- tests/QS/regtest-sym/c_27_FeS2.inp | 2 +- tests/QS/regtest-sym/c_27_Ga3Pt5.inp | 2 +- tests/QS/regtest-sym/c_27_GeS.inp | 2 +- tests/QS/regtest-sym/c_27_HgCl2.inp | 2 +- tests/QS/regtest-sym/c_27_I2.inp | 2 +- tests/QS/regtest-sym/c_27_KCNS.inp | 2 +- tests/QS/regtest-sym/c_27_MgB2C2.inp | 2 +- tests/QS/regtest-sym/c_27_MgB4.inp | 2 +- tests/QS/regtest-sym/c_27_MnP.inp | 2 +- tests/QS/regtest-sym/c_27_MoPt2.inp | 2 +- tests/QS/regtest-sym/c_27_PbCl2.inp | 2 +- tests/QS/regtest-sym/c_27_PtSn4.inp | 2 +- tests/QS/regtest-sym/c_27_ReSi2.inp | 2 +- tests/QS/regtest-sym/c_27_SSi2.inp | 2 +- tests/QS/regtest-sym/c_27_Sb2O3.inp | 2 +- tests/QS/regtest-sym/c_27_Sb2S3.inp | 2 +- tests/QS/regtest-sym/c_27_SnS.inp | 2 +- tests/QS/regtest-sym/c_27_TiO2.inp | 2 +- tests/QS/regtest-sym/c_27_TiS2.inp | 2 +- tests/QS/regtest-sym/c_27_TlF.inp | 2 +- tests/QS/regtest-sym/c_27_aIrV.inp | 2 +- tests/QS/regtest-sym/c_27_aNp.inp | 2 +- tests/QS/regtest-sym/c_27_aS.inp | 2 +- tests/QS/regtest-sym/c_27_aU.inp | 2 +- tests/QS/regtest-sym/c_27_bP.inp | 2 +- tests/QS/regtest-sym/c_27_gPu.inp | 2 +- tests/QS/regtest-sym/c_27_sGa.inp | 2 +- tests/QS/regtest-sym/c_28_CO.inp | 2 +- tests/QS/regtest-sym/c_28_CoU.inp | 2 +- tests/QS/regtest-sym/c_28_CuPt.inp | 2 +- tests/QS/regtest-sym/c_28_Ga4Ni.inp | 2 +- tests/QS/regtest-sym/c_28_NH3.inp | 2 +- tests/QS/regtest-sym/c_28_NiSSb.inp | 2 +- tests/QS/regtest-sym/c_28_aHg.inp | 2 +- tests/QS/regtest-sym/c_28_arsenic.inp | 2 +- tests/QS/regtest-sym/c_28_bPo.inp | 2 +- tests/QS/regtest-sym/c_28_corundum.inp | 2 +- tests/QS/regtest-sym/c_29_Al12W.inp | 2 +- tests/QS/regtest-sym/c_29_BC8.inp | 2 +- tests/QS/regtest-sym/c_29_SC16.inp | 2 +- tests/QS/regtest-sym/c_29_aN2.inp | 2 +- tests/QS/regtest-sym/c_29_bixbyite.inp | 2 +- tests/QS/regtest-sym/c_29_skutterudite.inp | 2 +- tests/QS/regtest-sym/c_2_Cf.inp | 2 +- tests/QS/regtest-sym/c_2_P2I4.inp | 2 +- tests/QS/regtest-sym/c_2_aPu.inp | 2 +- tests/QS/regtest-sym/c_31_AsCu3S4.inp | 2 +- tests/QS/regtest-sym/c_31_C3Pu2.inp | 2 +- tests/QS/regtest-sym/c_31_Cu5Zn8.inp | 2 +- tests/QS/regtest-sym/c_31_Fe4C.inp | 2 +- tests/QS/regtest-sym/c_31_MgAgAs.inp | 2 +- tests/QS/regtest-sym/c_31_MgSnCu4.inp | 2 +- tests/QS/regtest-sym/c_31_SiF4.inp | 2 +- tests/QS/regtest-sym/c_31_aMn.inp | 2 +- tests/QS/regtest-sym/c_31_cl16.inp | 2 +- tests/QS/regtest-sym/c_31_sulvanite.inp | 2 +- tests/QS/regtest-sym/c_31_zincblende.inp | 2 +- tests/QS/regtest-sym/c_32_Ag2O.inp | 2 +- tests/QS/regtest-sym/c_32_B6Cu.inp | 2 +- tests/QS/regtest-sym/c_32_BaHg11.inp | 2 +- tests/QS/regtest-sym/c_32_Ca33Ge.inp | 2 +- tests/QS/regtest-sym/c_32_Ca7Ge.inp | 2 +- tests/QS/regtest-sym/c_32_Cr23C6.inp | 2 +- tests/QS/regtest-sym/c_32_Cr3Si.inp | 2 +- tests/QS/regtest-sym/c_32_CsCl.inp | 2 +- tests/QS/regtest-sym/c_32_Cu2Mg.inp | 2 +- tests/QS/regtest-sym/c_32_Cu3Au.inp | 2 +- tests/QS/regtest-sym/c_32_F3W3C.inp | 2 +- tests/QS/regtest-sym/c_32_Ga4Ni3.inp | 2 +- tests/QS/regtest-sym/c_32_Heusler.inp | 2 +- tests/QS/regtest-sym/c_32_La2O3.inp | 2 +- tests/QS/regtest-sym/c_32_NaCl.inp | 2 +- tests/QS/regtest-sym/c_32_NbO.inp | 2 +- tests/QS/regtest-sym/c_32_NiTi2.inp | 2 +- tests/QS/regtest-sym/c_32_Pt3O4.inp | 2 +- tests/QS/regtest-sym/c_32_Sb2Tl7.inp | 2 +- tests/QS/regtest-sym/c_32_Si34.inp | 2 +- tests/QS/regtest-sym/c_32_Si46.inp | 2 +- tests/QS/regtest-sym/c_32_UB12.inp | 2 +- tests/QS/regtest-sym/c_32_aPo.inp | 2 +- tests/QS/regtest-sym/c_32_aReO3.inp | 2 +- tests/QS/regtest-sym/c_32_austerite.inp | 2 +- tests/QS/regtest-sym/c_32_bcc.inp | 2 +- tests/QS/regtest-sym/c_32_bcristobalite.inp | 2 +- tests/QS/regtest-sym/c_32_causterite.inp | 2 +- tests/QS/regtest-sym/c_32_cferrite.inp | 2 +- tests/QS/regtest-sym/c_32_diamond.inp | 2 +- tests/QS/regtest-sym/c_32_fcc.inp | 2 +- tests/QS/regtest-sym/c_32_ferrite.inp | 2 +- tests/QS/regtest-sym/c_32_fluorite.inp | 2 +- tests/QS/regtest-sym/c_32_hausterite.inp | 2 +- tests/QS/regtest-sym/c_32_hferrite16.inp | 2 +- tests/QS/regtest-sym/c_32_hferrite54.inp | 2 +- tests/QS/regtest-sym/c_32_spinel.inp | 2 +- tests/QS/regtest-sym/c_3_Te.inp | 2 +- tests/QS/regtest-sym/c_4_PbZrO3.inp | 2 +- tests/QS/regtest-sym/c_5_AgAuTe4.inp | 2 +- tests/QS/regtest-sym/c_5_AlCl3.inp | 2 +- tests/QS/regtest-sym/c_5_AsCu3S4.inp | 2 +- tests/QS/regtest-sym/c_5_AsGa.inp | 2 +- tests/QS/regtest-sym/c_5_AsK3S4.inp | 2 +- tests/QS/regtest-sym/c_5_Au5Mn2.inp | 2 +- tests/QS/regtest-sym/c_5_AuTe2.inp | 2 +- tests/QS/regtest-sym/c_5_B2Pd5.inp | 2 +- tests/QS/regtest-sym/c_5_CdTe.inp | 2 +- tests/QS/regtest-sym/c_5_CeNiC2.inp | 2 +- tests/QS/regtest-sym/c_5_CuO.inp | 2 +- tests/QS/regtest-sym/c_5_FeCaSi2O6.inp | 2 +- tests/QS/regtest-sym/c_5_GeS2.inp | 2 +- tests/QS/regtest-sym/c_5_HgBr2.inp | 2 +- tests/QS/regtest-sym/c_5_KClO3.inp | 2 +- tests/QS/regtest-sym/c_5_NiTi.inp | 2 +- tests/QS/regtest-sym/c_5_O2.inp | 2 +- tests/QS/regtest-sym/c_5_P84.inp | 2 +- tests/QS/regtest-sym/c_5_PdSn2.inp | 2 +- tests/QS/regtest-sym/c_5_Pu.inp | 2 +- tests/QS/regtest-sym/c_5_ZrO2.inp | 2 +- tests/QS/regtest-sym/c_5_aSe.inp | 2 +- tests/QS/regtest-sym/c_5_bSe.inp | 2 +- tests/QS/regtest-sym/c_7_AgZn.inp | 2 +- tests/QS/regtest-sym/c_7_BiI3.inp | 2 +- tests/QS/regtest-sym/c_7_FeTiO3.inp | 2 +- tests/QS/regtest-sym/c_7_PdAl.inp | 2 +- tests/QS/regtest-sym/c_7_cubane.inp | 2 +- tests/QS/regtest-sym/c_8_AlF3.inp | 2 +- tests/QS/regtest-sym/c_8_Fe2P.inp | 2 +- tests/QS/regtest-sym/c_8_Ni3S2.inp | 2 +- tests/QS/regtest-sym/c_8_aquartz.inp | 2 +- tests/QS/regtest-sym/c_8_gSe.inp | 2 +- tests/QS/regtest-sym/c_9_LiNbO3.inp | 2 +- tests/QS/regtest-sym/c_9_NiS.inp | 2 +- tests/QS/regtest-sym/c_9_moissanite.inp | 2 +- tests/QS/regtest-sym/c_s24_CrCl3.inp | 2 +- tests/SCP/regtest-scp/monomer-r2.inp | 1 - tests/SCP/regtest-scp/monomer-r3.inp | 1 - tests/SCP/regtest-scp/monomer-r4.inp | 1 - tests/SCP/regtest-scp/monomer.inp | 1 - tests/SCP/regtest-scp/w2-r1.inp | 1 - tests/SCP/regtest-scp/w2-r2.inp | 1 - tests/SCP/regtest-scp/w2.inp | 1 - tests/SCP/w3.inp | 1 - tests/SE/regtest-2/CH3Cl2.inp | 1 - tests/SE/regtest-2/Fe2.inp | 1 - tests/SE/regtest-2/FeC.inp | 1 - tests/SE/regtest-2/FeH_1cat.inp | 1 - tests/SE/regtest-2/FeH_7cat.inp | 1 - tests/SE/regtest-2/FeH_8cat.inp | 1 - tests/SE/regtest-2/FeH_9cat.inp | 1 - tests/SE/regtest-2/H2O-MNDO.inp | 1 - tests/SE/regtest-2/H2O-PDDG.inp | 1 - tests/SE/regtest-2/Hg_cat.inp | 1 - tests/SE/regtest-2/Hg_dicat.inp | 1 - tests/SE/regtest-2/Hg_dicat2.inp | 1 - tests/SE/regtest-2/Hg_dicat3.inp | 1 - tests/SE/regtest-2/NO2-ROKS.inp | 1 - tests/SE/regtest-2/O-ROKS.inp | 1 - tests/SE/regtest-2/O2-ROKS-PM6.inp | 1 - tests/SE/regtest-2/O2-ROKS.inp | 1 - .../SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp | 1 - tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp | 1 - tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp | 1 - tests/SE/regtest-2/ZrF2-PM6.inp | 1 - tests/SE/regtest-2/b2h6_pm6.inp | 1 - tests/SE/regtest-2/c2h4.inp | 1 - tests/SE/regtest-2/c2h5cl.inp | 1 - tests/SE/regtest-2/ch2o.inp | 1 - tests/SE/regtest-2/ch2o_pm6.inp | 1 - tests/SE/regtest-2/ch4-ot.inp | 1 - tests/SE/regtest-2/ch4-restart.inp | 1 - tests/SE/regtest-2/ch4.inp | 1 - tests/SE/regtest-2/h2o.inp | 1 - tests/SE/regtest-2/h2o_lsd-ot.inp | 1 - tests/SE/regtest-2/h2o_lsd.inp | 1 - tests/SE/regtest-2/h2o_meta.inp | 1 - tests/SE/regtest-2/h2op.inp | 1 - tests/SE/regtest-2/hcl.inp | 1 - tests/SE/regtest-2/hcl_ot.inp | 1 - tests/SE/regtest-2/hcl_z.inp | 1 - tests/SE/regtest-2/hcn.inp | 1 - tests/SE/regtest-2/hcn_pm6.inp | 1 - tests/SE/regtest-2/hf.inp | 1 - tests/SE/regtest-2/hf_z.inp | 1 - tests/SE/regtest-2/md.inp | 1 - tests/SE/regtest-2/nh4.inp | 1 - tests/SE/regtest-2/scan_zn_1w_cp2k.inp | 1 - tests/SE/regtest-2/sio2.inp | 1 - tests/SE/regtest-2/st.inp | 1 - tests/SE/regtest-2/stp1.inp | 1 - tests/SE/regtest-2/stp2.inp | 1 - tests/SE/regtest-2/stp3.inp | 1 - tests/SE/regtest-2/stp4.inp | 1 - tests/SE/regtest-2/stp5.inp | 1 - tests/SE/regtest-2/stp6.inp | 1 - tests/SE/regtest-2/zn_1w_debug.inp | 1 - tests/SE/regtest-3/H-0.inp | 1 - tests/SE/regtest-3/H2-0.inp | 1 - tests/SE/regtest-3/H2.inp | 1 - tests/SE/regtest-3/H2O-3.inp | 1 - tests/SE/regtest-3/H2O-MNDO-2.inp | 1 - tests/SE/regtest-3/H2O-MNDO.inp | 1 - tests/SE/regtest-3/H2_check.inp | 1 - tests/SE/regtest-3/O2.inp | 1 - tests/SE/regtest/H2O-MNDO-si-nc.inp | 1 - tests/SE/regtest/H2O-MNDO-si.inp | 1 - tests/SE/regtest/H2O-MNDO.inp | 1 - tests/SE/regtest/H2O-MNDOD.inp | 1 - tests/SE/regtest/NO2-ROKS.inp | 1 - tests/SE/regtest/O-ROKS.inp | 1 - tests/SE/regtest/O2-ROKS.inp | 1 - tests/SE/regtest/b2h6_pm6.inp | 1 - tests/SE/regtest/brcl.inp | 1 - tests/SE/regtest/c2h4.inp | 1 - tests/SE/regtest/c2h4_rm1.inp | 1 - tests/SE/regtest/ch2o.inp | 1 - tests/SE/regtest/ch2o_pm6.inp | 1 - tests/SE/regtest/ch4-ot.inp | 1 - tests/SE/regtest/ch4-restart.inp | 1 - tests/SE/regtest/ch4.inp | 1 - tests/SE/regtest/geom.inp | 1 - tests/SE/regtest/h2o.inp | 1 - tests/SE/regtest/h2o_lsd-ot.inp | 1 - tests/SE/regtest/h2o_lsd.inp | 1 - tests/SE/regtest/h2op.inp | 1 - tests/SE/regtest/h2op_2.inp | 1 - tests/SE/regtest/h2po4.inp | 1 - tests/SE/regtest/hcl.inp | 1 - tests/SE/regtest/hcn.inp | 1 - tests/SE/regtest/hcn_pm6.inp | 1 - tests/SE/regtest/hf.inp | 1 - tests/SE/regtest/nh4.inp | 1 - tests/SE/regtest/sih_x.inp | 1 - tests/SE/regtest/sih_y.inp | 1 - tests/SE/regtest/st.inp | 1 - tests/SE/regtest/tio.inp | 1 - 1507 files changed, 1003 insertions(+), 2770 deletions(-) diff --git a/src/atoms_input.F b/src/atoms_input.F index 591cbc85e4..15db0ad46a 100644 --- a/src/atoms_input.F +++ b/src/atoms_input.F @@ -20,11 +20,11 @@ MODULE atoms_input USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind USE cell_types, ONLY: cell_type,& - get_cell,& pbc,& scaled_to_real USE cp_linked_list_val, ONLY: cp_sll_val_next,& cp_sll_val_type + USE cp_units, ONLY: cp_unit_to_cp2k USE f77_blas USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& @@ -70,7 +70,7 @@ CONTAINS INTEGER, PARAMETER :: nblock_atom = 10000 CHARACTER(len=2*default_string_length) :: line_att - CHARACTER(len=default_string_length) :: my_default_index + CHARACTER(len=default_string_length) :: my_default_index, unit_str INTEGER :: end_c, handle, iatom, ILEN, & j, natom, output_unit, & start_c, wrd @@ -78,7 +78,7 @@ CONTAINS is_ok, my_overwrite, & my_save_mem, & scaled_coordinates - REAL(KIND=dp) :: r0(3), unit_of_length + REAL(KIND=dp) :: r0(3), unit_conv TYPE(atom_info_type), POINTER :: atom_info TYPE(cell_type), POINTER :: cell TYPE(cp_logger_type), POINTER :: logger @@ -111,9 +111,10 @@ CONTAINS !----------------------------------------------------------------------------- atom_info => topology%atom_info cell => topology%cell - CALL get_cell(cell=cell,& - scaled_coordinates=scaled_coordinates,& - unit_of_length=unit_of_length) + CALL section_vals_val_get(coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(coord_section,"SCALED",l_val=scaled_coordinates,error=error) + unit_conv = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) + !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! 2. Read in the coordinates from &COORD section in the input file @@ -233,7 +234,7 @@ CPSourceFileRef,& r0 = atom_info%r(:,iatom) CALL scaled_to_real(atom_info%r(:,iatom),r0,cell) ELSE - atom_info%r(:,iatom) = atom_info%r(:,iatom)*unit_of_length + atom_info%r(:,iatom) = atom_info%r(:,iatom)*unit_conv END IF END DO IF(my_save_mem) CALL section_vals_remove_values(coord_section, error) @@ -262,18 +263,18 @@ CPSourceFileRef,& INTEGER, PARAMETER :: nblock_atom = 10000 CHARACTER(len=2*default_string_length) :: line_att - CHARACTER(len=default_string_length) :: name_kind + CHARACTER(len=default_string_length) :: name_kind, unit_str CHARACTER(len=default_string_length), & ALLOCATABLE, DIMENSION(:) :: at_name, at_name_c INTEGER :: end_c, handle, ishell, istat, & j, nshell, output_unit, & sh_index, start_c, wrd INTEGER, ALLOCATABLE, DIMENSION(:) :: at_index, at_index_c - LOGICAL :: explicit, failure, ionode, & - is_ok, is_shell, my_save_mem, & - scaled_coordinates + LOGICAL :: core_scaled_coordinates, explicit, failure, ionode, is_ok, & + is_shell, my_save_mem, shell_scaled_coordinates REAL(KIND=dp) :: dab, mass_com, rab(3), & - unit_of_length + unit_conv_core, & + unit_conv_shell REAL(KIND=dp), ALLOCATABLE, & DIMENSION(:, :) :: r, rc TYPE(atomic_kind_type), POINTER :: atomic_kind @@ -301,14 +302,13 @@ CPSourceFileRef,& IF (.NOT.explicit) RETURN CALL timeset(routineN,handle) - CALL get_cell(cell=cell,& - scaled_coordinates=scaled_coordinates,& - unit_of_length=unit_of_length) !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! 2. Read in the coordinates from &SHELL_COORD section in the input file !----------------------------------------------------------------------------- - + CALL section_vals_val_get(shell_coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(shell_coord_section,"SCALED",l_val=shell_scaled_coordinates,error=error) + unit_conv_shell = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_vals_val_get(shell_coord_section,"_DEFAULT_KEYWORD_",& n_rep_val=nshell,error=error) @@ -361,6 +361,9 @@ CPSourceFileRef,& core_coord_section => section_vals_get_subs_vals(subsys_section,"core_COORD",error=error) CALL section_vals_get(core_coord_section, explicit=explicit, error=error) IF(explicit) THEN + CALL section_vals_val_get(core_coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(core_coord_section,"SCALED",l_val=core_scaled_coordinates,error=error) + unit_conv_core = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_vals_val_get(core_coord_section,"_DEFAULT_KEYWORD_",& n_rep_val=nshell,error=error) @@ -421,10 +424,10 @@ CPSourceFileRef,& CALL uppercase(name_kind) IF((TRIM(at_name(ishell))==TRIM(name_kind)).AND. is_shell) THEN sh_index = particle_set(at_index(ishell))%shell_index - IF (scaled_coordinates) THEN + IF (shell_scaled_coordinates) THEN CALL scaled_to_real(r(:,ishell),shell_particle_set(sh_index)%r(:),cell) ELSE - shell_particle_set(sh_index)%r(:) = r(:,ishell)*unit_of_length + shell_particle_set(sh_index)%r(:) = r(:,ishell)*unit_conv_shell END IF shell_particle_set(sh_index)%atom_index=at_index(ishell) @@ -438,10 +441,10 @@ CPSourceFileRef,& core_particle_set(sh_index)%atom_index=at_index(ishell) rab = pbc(shell_particle_set(sh_index)%r,core_particle_set(sh_index)%r,cell) ELSE IF(explicit) THEN - IF (scaled_coordinates) THEN + IF (core_scaled_coordinates) THEN CALL scaled_to_real(rc(:,ishell),core_particle_set(sh_index)%r(:),cell) ELSE - core_particle_set(sh_index)%r(:) = rc(:,ishell)*unit_of_length + core_particle_set(sh_index)%r(:) = rc(:,ishell)*unit_conv_core END IF core_particle_set(sh_index)%atom_index=at_index_c(ishell) rab = pbc(shell_particle_set(sh_index)%r,core_particle_set(sh_index)%r,cell) diff --git a/src/cell_types.F b/src/cell_types.F index 6edf197868..e879603924 100644 --- a/src/cell_types.F +++ b/src/cell_types.F @@ -5,7 +5,7 @@ ! ***************************************************************************** !> \par History -!> none +!> 11.2008 Teodoro Laino [tlaino] - deeply cleaning cell_type from units !> \author MK (16.01.2002, based on a earlier version of CJM and JGH) ! ***************************************************************************** MODULE cell_types @@ -16,14 +16,13 @@ MODULE cell_types USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE cp_units, ONLY: cp_unit_to_cp2k,& + USE cp_units, ONLY: cp_unit_from_cp2k,& + cp_unit_to_cp2k,& cp_units_rad USE f77_blas USE input_constants, ONLY: & do_cell_cp2k, do_cell_xsc, use_perd_none, use_perd_x, use_perd_xy, & - use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z, & - use_unit_angstrom, use_unit_bohr, use_unit_scaled_angstrom, & - use_unit_scaled_bohr + use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z USE input_cp2k, ONLY: parsed_cp2k_input USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& @@ -31,12 +30,12 @@ MODULE cell_types section_vals_val_set,& section_vals_val_unset USE kinds, ONLY: default_path_length,& + default_string_length,& dp USE mathconstants, ONLY: degree USE mathlib, ONLY: angle,& det_3x3,& inv_3x3 - USE physcon, ONLY: bohr USE termination, ONLY: stop_program #include "cp_common_uses.h" @@ -53,11 +52,6 @@ MODULE cell_types !> \version 1.0 ! ***************************************************************************** TYPE cell_type - !FM to rm - CHARACTER(LEN=8) :: unit_of_length_name - REAL(KIND = dp) :: unit_of_length - LOGICAL :: scaled_coordinates - !FM probably to rm REAL(KIND = dp) :: subcells @@ -107,17 +101,13 @@ CONTAINS CPPrecondition(ASSOCIATED(cell_2),cp_failure_level,routineP,error,failure) compare = (& - (cell_2%unit_of_length_name == cell_1%unit_of_length_name).AND.& (cell_2%deth == cell_1%deth).AND.& (cell_2%subcells == cell_1%subcells).AND.& - (cell_2%unit_of_length == cell_1%unit_of_length).AND.& (ALL(cell_2%perd == cell_1%perd)).AND.& (ALL(cell_2%hmat == cell_1%hmat)).AND.& (ALL(cell_2%h_inv == cell_1%h_inv)).AND.& (((.NOT.cell_2%orthorhombic) .OR. cell_1%orthorhombic).AND.& - (cell_2%orthorhombic .OR. (.NOT.cell_1%orthorhombic))).AND.& - (((.NOT.cell_2%scaled_coordinates) .OR. cell_1%scaled_coordinates).AND.& - (cell_2%scaled_coordinates .OR. (.NOT.cell_1%scaled_coordinates)))) + (cell_2%orthorhombic .OR. (.NOT.cell_1%orthorhombic)))) END FUNCTION compare_cells @@ -135,15 +125,12 @@ CONTAINS CPPrecondition(ASSOCIATED(cell_in),cp_failure_level,routineP,error,failure) CPPrecondition(ASSOCIATED(cell_out),cp_failure_level,routineP,error,failure) - cell_out%unit_of_length_name = cell_in%unit_of_length_name cell_out%deth = cell_in%deth cell_out%subcells = cell_in%subcells - cell_out%unit_of_length = cell_in%unit_of_length cell_out%perd = cell_in%perd cell_out%hmat = cell_in%hmat cell_out%h_inv = cell_in%h_inv cell_out%orthorhombic = cell_in%orthorhombic - cell_out%scaled_coordinates= cell_in%scaled_coordinates cell_out%ref_count = 1 last_cell_id = last_cell_id + 1 cell_out%id_nr = last_cell_id @@ -186,14 +173,12 @@ CONTAINS !> \date 16.01.2002 !> \version 1.0 ! ***************************************************************************** - SUBROUTINE get_cell(cell,unit_of_length_name,alpha,beta,gamma,deth,subcells,& - unit_of_length,orthorhombic,scaled_coordinates,abc,periodic,h,h_inv,id_nr) + SUBROUTINE get_cell(cell,alpha,beta,gamma,deth,subcells,orthorhombic,abc,& + periodic,h,h_inv,id_nr) TYPE(cell_type), POINTER :: cell - CHARACTER(LEN=8), INTENT(OUT), OPTIONAL :: unit_of_length_name REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha, beta, gamma, deth, & - subcells, unit_of_length - LOGICAL, INTENT(OUT), OPTIONAL :: orthorhombic, & - scaled_coordinates + subcells + LOGICAL, INTENT(OUT), OPTIONAL :: orthorhombic REAL(KIND=dp), DIMENSION(3), & INTENT(OUT), OPTIONAL :: abc INTEGER, DIMENSION(3), INTENT(OUT), & @@ -202,13 +187,8 @@ CONTAINS INTENT(OUT), OPTIONAL :: h, h_inv INTEGER, INTENT(out), OPTIONAL :: id_nr - IF (PRESENT(unit_of_length_name))& - unit_of_length_name = cell%unit_of_length_name - IF (PRESENT(unit_of_length)) unit_of_length = cell%unit_of_length IF (PRESENT(deth)) deth = cell%deth IF (PRESENT(orthorhombic)) orthorhombic = cell%orthorhombic - IF (PRESENT(scaled_coordinates))& - scaled_coordinates = cell%scaled_coordinates IF (PRESENT(periodic)) periodic(:) = cell%perd(:) IF (PRESENT(subcells)) subcells = cell%subcells IF (PRESENT(h)) h(:,:) = cell%hmat(:,:) @@ -533,7 +513,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'read_cell', & routineP = moduleN//':'//routineN - INTEGER :: my_per, my_val, n_rep + INTEGER :: my_per, n_rep LOGICAL :: failure, my_check REAL(KIND=dp), DIMENSION(:), POINTER :: cell_par TYPE(section_vals_type), POINTER :: cell_ref_section @@ -546,11 +526,8 @@ CONTAINS IF (.NOT.ASSOCIATED(cell_ref)) CALL cell_create(cell_ref,error=error) IF (PRESENT(check_for_ref)) my_check = check_for_ref - cell%unit_of_length_name = "BOHR" cell%deth = 0.0_dp - cell%unit_of_length = 1.0_dp cell%orthorhombic = .TRUE. - cell%scaled_coordinates = .FALSE. cell%perd(:) = 1 cell%hmat(:,:) = 0.0_dp cell%h_inv(:,:) = 0.0_dp @@ -603,28 +580,6 @@ CONTAINS CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) END SELECT - CALL section_vals_val_get(cell_section,"UNITS",i_val=my_val,error=error) - SELECT CASE (my_val) - CASE (use_unit_angstrom) - cell%unit_of_length = bohr - cell%unit_of_length_name = "ANGSTROM" - cell%scaled_coordinates = .FALSE. - CASE (use_unit_bohr) - cell%unit_of_length = 1.0_dp - cell%unit_of_length_name = "BOHR" - cell%scaled_coordinates = .FALSE. - CASE (use_unit_scaled_angstrom) - cell%unit_of_length = bohr - cell%unit_of_length_name = "ANGSTROM" - cell%scaled_coordinates = .TRUE. - CASE (use_unit_scaled_bohr) - cell%unit_of_length = 1.0_dp - cell%unit_of_length_name = "BOHR" - cell%scaled_coordinates = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT - cell%hmat(:,:) = cell%hmat(:,:)*cell%unit_of_length CALL init_cell(cell) IF (.NOT.my_check) RETURN @@ -657,7 +612,8 @@ CONTAINS routineP = moduleN//':'//routineN CHARACTER(LEN=default_path_length) :: cell_file_name - INTEGER :: idum, my_format, n_rep, stat + INTEGER :: i, idum, j, my_format, n_rep, & + stat LOGICAL :: explicit, failure, my_end REAL(KIND=dp) :: xdum REAL(KIND=dp), DIMENSION(3, 3) :: hmat @@ -684,6 +640,12 @@ CONTAINS CALL parser_release(parser,error=error) CALL section_vals_val_unset(cell_section,"CELL_FILE_NAME",error=error) CALL section_vals_val_unset(cell_section,"CELL_FILE_FORMAT",error=error) + ! Conver to CP2K units + DO i = 1, 3 + DO j = 1, 3 + hmat(j,i) = cp_unit_to_cp2k(hmat(j,i), "angstrom", error=error) + END DO + END DO ! Check if the cell was already defined explicit = .FALSE. CALL section_vals_val_get(cell_section,"A",n_rep_val=n_rep,error=error) @@ -769,76 +731,60 @@ CPSourceFileRef,& !> \author MK !> \date 02.06.2000 !> \version 1.0 +!> \par History +!> - 11.2008 Teodoro Laino [tlaino] - rewrite and enabling user driven units ! ***************************************************************************** - SUBROUTINE write_cell(cell,subsys_section,cell_ref,error) + RECURSIVE SUBROUTINE write_cell(cell,subsys_section,cell_ref,label,error) TYPE(cell_type), POINTER :: cell TYPE(section_vals_type), POINTER :: subsys_section TYPE(cell_type), OPTIONAL, POINTER :: cell_ref + CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: label TYPE(cp_error_type), INTENT(inout) :: error + CHARACTER(len=*), PARAMETER :: routineN = 'write_cell', & + routineP = moduleN//':'//routineN + + CHARACTER(LEN=default_string_length) :: my_label, unit_str INTEGER :: output_unit - REAL(KIND=dp) :: alpha, beta, gamma + REAL(KIND=dp) :: alpha, beta, gamma, val REAL(KIND=dp), DIMENSION(3) :: abc TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) logger => cp_error_get_logger(error) - + my_label = "CELL|" + IF (PRESENT(label)) my_label = TRIM(label) output_unit = cp_print_key_unit_nr(logger,subsys_section,"PRINT%CELL",& extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%CELL%UNIT",c_val=unit_str,error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,abc=abc,alpha=alpha,beta=beta,gamma=gamma) - WRITE (UNIT=output_unit, FMT='( )') + val = cp_unit_from_cp2k(cell%deth,TRIM(unit_str)//"^3",error=error) WRITE (UNIT=output_unit,FMT="(T2,A,T61,F20.3)")& - "CELL| Volume ["//TRIM(cell%unit_of_length_name)//"**3]:",& - cell%deth/cell%unit_of_length**3 + TRIM(my_label)//" Volume ["//TRIM(unit_str)//"^3]:",val + val = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) WRITE (UNIT=output_unit,FMT="(T2,A,T30,3F10.3,4X,A6,F11.3)")& - "CELL| Vector a ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,1)/cell%unit_of_length,& - "|a| = ",abc(1)/cell%unit_of_length,& - "CELL| Vector b ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,2)/cell%unit_of_length,& - "|b| = ",abc(2)/cell%unit_of_length,& - "CELL| Vector c ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,3)/cell%unit_of_length,& - "|c| = ",abc(3)/cell%unit_of_length + TRIM(my_label)//" Vector a ["//TRIM(unit_str)//"]:", cell%hmat(:,1)*val,& + "|a| = ",abc(1)*val,& + TRIM(my_label)//" Vector b ["//TRIM(unit_str)//"]:",cell%hmat(:,2)*val,& + "|b| = ",abc(2)*val,& + TRIM(my_label)//" Vector c ["//TRIM(unit_str)//"]:",cell%hmat(:,3)*val,& + "|c| = ",abc(3)*val WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL| Angle (b,c), alpha [degree]: ",alpha,& - "CELL| Angle (a,c), beta [degree]: ",beta,& - "CELL| Angle (a,b), gamma [degree]: ",gamma + TRIM(my_label)//" Angle (b,c), alpha [degree]: ",alpha,& + TRIM(my_label)//" Angle (a,c), beta [degree]: ",beta,& + TRIM(my_label)//" Angle (a,b), gamma [degree]: ",gamma WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL| Grid size for subcell generation",cell%subcells - - IF ( PRESENT ( cell_ref ) ) THEN - WRITE (UNIT=output_unit, FMT='( )' ) - CALL get_cell(cell=cell_ref,abc=abc,alpha=alpha,beta=beta,gamma=gamma) - - WRITE (UNIT=output_unit,FMT="(T2,A,T61,F20.3)")& - "CELL_REF| Volume ["//TRIM(cell_ref%unit_of_length_name)//"**3]:",& - cell_ref%deth/cell%unit_of_length**3 - WRITE (UNIT=output_unit,FMT="(T2,A,T30,3F10.3,4X,A6,F11.3)")& - "CELL_REF| Vector a ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,1)/cell_ref%unit_of_length,& - "|a| = ",abc(1)/cell_ref%unit_of_length,& - "CELL_REF| Vector b ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,2)/cell_ref%unit_of_length,& - "|b| = ",abc(2)/cell_ref%unit_of_length,& - "CELL_REF| Vector c ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,3)/cell_ref%unit_of_length,& - "|c| = ",abc(3)/cell_ref%unit_of_length - WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL_REF| Angle (b,c), alpha [degree]: ",alpha,& - "CELL_REF| Angle (a,c), beta [degree]: ",beta,& - "CELL_REF| Angle (a,b), gamma [degree]: ",gamma - WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL_REF| Grid size for subcell generation",cell_ref%subcells - ENDIF - + TRIM(my_label)//" Grid size for subcell generation",cell%subcells END IF CALL cp_print_key_finished_output(output_unit,logger,subsys_section,& "PRINT%CELL",error=error) + + IF (PRESENT(cell_ref)) THEN + CALL write_cell(cell_ref, subsys_section, label="CELL_REF|", error=error) + ENDIF + END SUBROUTINE write_cell ! ***************************************************************************** diff --git a/src/cp_output_handling.F b/src/cp_output_handling.F index 5861ef8369..699d0cc6bd 100644 --- a/src/cp_output_handling.F +++ b/src/cp_output_handling.F @@ -146,11 +146,14 @@ CONTAINS !> (defaults to debug_print_level) !> \param error variable to control error logging, stopping,... !> see module cp_error_handling +!> \param unit_str specifies an unit of measure for output quantity. If not +!> provided the control is totally left to how the output was coded +!> (i.e. USERS have no possibility to change it) !> \author fawzi ! ***************************************************************************** SUBROUTINE cp_print_key_section_create(print_key_section, name, description, & print_level,each_iter_names,each_iter_values,add_last,filename,& - common_iter_levels,citations,supported_feature,error) + common_iter_levels,citations,supported_feature,unit_str,error) TYPE(section_type), POINTER :: print_key_section CHARACTER(len=*), INTENT(IN) :: name, description INTEGER, INTENT(IN), OPTIONAL :: print_level @@ -163,6 +166,7 @@ CONTAINS INTEGER, INTENT(IN), OPTIONAL :: common_iter_levels INTEGER, DIMENSION(:), OPTIONAL :: citations LOGICAL, INTENT(IN), OPTIONAL :: supported_feature + CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: unit_str TYPE(cp_error_type), INTENT(INOUT) :: error CHARACTER(len=*), PARAMETER :: routineN = 'cp_print_key_section_create', & @@ -298,6 +302,16 @@ CONTAINS default_i_val=cp_out_default, supported_feature=supported_feature,error=error) CALL section_add_keyword(print_key_section,keyword,error=error) CALL keyword_release(keyword,error=error) + + IF (PRESENT(unit_str)) THEN + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the quantity in output. '//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val=TRIM(unit_str),supported_feature=supported_feature,& + error=error) + CALL section_add_keyword(print_key_section,keyword,error=error) + CALL keyword_release(keyword,error=error) + END IF END IF END SUBROUTINE cp_print_key_section_create diff --git a/src/fist_environment.F b/src/fist_environment.F index 79800ec749..3e96f20665 100644 --- a/src/fist_environment.F +++ b/src/fist_environment.F @@ -178,7 +178,7 @@ SUBROUTINE fist_init ( fist_env, root_section,para_env, force_env_section,& CALL get_cell (cell, abc=abc) ! Print the cell parameters - CALL write_cell ( cell, subsys_section, cell_ref, error) + CALL write_cell ( cell, subsys_section, cell_ref, error=error) ! Create the ewald environment CALL ewald_env_create ( ewald_env, para_env, error ) diff --git a/src/fist_neighbor_lists.F b/src/fist_neighbor_lists.F index 7312de06b5..a34b1229ea 100644 --- a/src/fist_neighbor_lists.F +++ b/src/fist_neighbor_lists.F @@ -30,6 +30,7 @@ MODULE fist_neighbor_lists cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE f77_blas USE fist_neighbor_list_types, ONLY: fist_neighbor_add,& @@ -37,7 +38,8 @@ MODULE fist_neighbor_lists fist_neighbor_init,& fist_neighbor_type,& neighbor_kind_pairs_type - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_type,& + section_vals_val_get USE kinds, ONLY: default_string_length,& dp USE mathlib, ONLY: matvec_3x3 @@ -64,8 +66,7 @@ MODULE fist_neighbor_lists ! Public subroutines PUBLIC :: build_fist_neighbor_lists,& - build_neighbor_lists,& - write_neighbor_lists + build_neighbor_lists CONTAINS @@ -99,7 +100,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'build_fist_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: kind_name, print_key_path + CHARACTER(LEN=default_string_length) :: kind_name, print_key_path, & + unit_str INTEGER :: atom_a, handle, iatom_local, ikind, iw, maxatom, & maxatom_local, natom_local_a, nkind, output_unit, stat LOGICAL :: failure, & @@ -202,8 +204,9 @@ CONTAINS log_filename=.FALSE.,& file_position="REWIND",& error=error) + CALL section_vals_val_get(mm_section,TRIM(print_key_path)//"%UNIT",c_val=unit_str,error=error) CALL write_neighbor_lists(nonbonded,particle_set,cell,para_env,iw,& - "NONBONDED NEIGHBOR LISTS",error) + "NONBONDED NEIGHBOR LISTS",unit_str,error) CALL cp_print_key_finished_output(unit_nr=iw,& logger=logger,& basis_section=mm_section,& @@ -682,7 +685,7 @@ CONTAINS !> \author Teodoro Laino ! ***************************************************************************** SUBROUTINE write_neighbor_lists(nonbonded,particle_set,cell,para_env,output_unit,& - name,error) + name,unit_str,error) TYPE(fist_neighbor_type), POINTER :: nonbonded TYPE(particle_type), DIMENSION(:), & @@ -690,32 +693,28 @@ CONTAINS TYPE(cell_type), POINTER :: cell TYPE(cp_para_env_type), POINTER :: para_env INTEGER, INTENT(IN) :: output_unit - CHARACTER(LEN=*), INTENT(IN) :: name + CHARACTER(LEN=*), INTENT(IN) :: name, unit_str TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name CHARACTER(LEN=default_string_length) :: string INTEGER :: atom_a, atom_b, iab, ilist, & mype, nneighbor LOGICAL :: print_headline - REAL(dp) :: dab, unit_of_length + REAL(dp) :: conv, dab REAL(dp), DIMENSION(3) :: cell_v, ra, rab, rb TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair mype = para_env%mepos - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - ! Print headline string = "" WRITE (UNIT=string,FMT="(A,I5,A)")& - TRIM(name)//" IN "//TRIM(unit_of_length_name)//" (PROCESS",mype,")" + TRIM(name)//" IN "//TRIM(unit_str)//" (PROCESS",mype,")" CALL compress(string) IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,/,T2,A)") TRIM(string) print_headline = .TRUE. nneighbor = 0 + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) DO iab=1,SIZE(nonbonded%neighbor_kind_pairs) neighbor_kind_pair => nonbonded%neighbor_kind_pairs(iab) CALL matvec_3x3(cell_v, cell%hmat,REAL(neighbor_kind_pair%cell_vector,KIND=dp)) @@ -736,10 +735,10 @@ CONTAINS rab = rb(:)-ra(:)+cell_v dab = SQRT(DOT_PRODUCT(rab,rab)) WRITE (UNIT=output_unit,FMT="(/,T3,2(I6,3(1X,F10.6)),3(1X,I3),10X,F8.4)")& - atom_a,ra(1:3)/unit_of_length,& - atom_b,rb(1:3)/unit_of_length,& + atom_a,ra(1:3)*conv,& + atom_b,rb(1:3)*conv,& neighbor_kind_pair%cell_vector,& - dab + dab*conv END IF END DO ! ilist END DO ! iab diff --git a/src/input_constants.F b/src/input_constants.F index 1e5c9e5a79..d6786af1ff 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -204,11 +204,6 @@ MODULE input_constants do_method_dftb=14,& do_method_pchg=15 - INTEGER, PARAMETER, PUBLIC :: use_unit_angstrom=0,& - use_unit_bohr=1,& - use_unit_scaled_angstrom=2,& - use_unit_scaled_bohr=3 - INTEGER, PARAMETER, PUBLIC :: rsgrid_distributed=0,& rsgrid_replicated=1,& rsgrid_automatic=2 diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index d1029d2367..684230bf09 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -831,8 +831,7 @@ CONTAINS CALL cp_print_key_section_create(print_key_section=print_key,& name="neighbor_lists",& description="Controls the printing of the neighbor lists",& - print_level=debug_print_level,& - filename="",& + print_level=debug_print_level, filename="", unit_str="angstrom",& error=error) CALL keyword_create(keyword=keyword,& name="sab_orb",& @@ -980,7 +979,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"SUBCELL",& description="Activates the printing of the subcells used for the"//& - "generation of neighbor lists.", & + "generation of neighbor lists.", unit_str="angstrom",& print_level=high_print_level,filename="__STD_OUT__",& error=error) CALL section_add_subsection(section,print_key,error=error) @@ -1142,23 +1141,25 @@ CONTAINS CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) - CALL cp_print_key_section_create(print_key,"gapw",& - description="Controls the printing of some gapw related information (debug).", & - print_level=debug_print_level,filename="__STD_OUT__",& + CALL section_create(subsection,name="GAPW",& + description="Controls the printing of some gapw related information (debug).",& + n_keywords=0, n_subsections=1, repeats=.FALSE., required=.TRUE.,& error=error) - CALL keyword_create(keyword, name="projectors",& + CALL cp_print_key_section_create(print_key,"projectors",& description="If the printkey is activated controls if information on"//& " the projectors is printed.",& - default_l_val=.TRUE.,lone_keyword_l_val=.TRUE., error=error) - CALL section_add_keyword(print_key,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="rho0_information",& - description="If the printkey is activated controls if information on rho0 is printed.",& - default_l_val=.TRUE.,lone_keyword_l_val=.TRUE., error=error) - CALL section_add_keyword(print_key,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL section_add_subsection(section,print_key,error=error) + print_level=debug_print_level,filename="__STD_OUT__",& + error=error) + CALL section_add_subsection(subsection,print_key,error=error) CALL section_release(print_key,error=error) + CALL cp_print_key_section_create(print_key,"rho0_information",& + description="If the printkey is activated controls if information on rho0 is printed.",& + print_level=debug_print_level,filename="__STD_OUT__",unit_str="angstrom",& + error=error) + CALL section_add_subsection(subsection,print_key,error=error) + CALL section_release(print_key,error=error) + CALL section_add_subsection(section,subsection,error=error) + CALL section_release(subsection,error=error) CALL cp_print_key_section_create(print_key,"dft_control_parameters",& description="Controls the printing of dft control parameters.", & @@ -2292,7 +2293,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists used"//& " for the periodic SE calculations.", & - print_level=high_print_level,filename="",& + print_level=high_print_level,filename="",unit_str="angstrom",& error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 9e1e918537..ff67d2aa8e 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -177,7 +177,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists.", & - print_level=high_print_level,filename="",& + print_level=high_print_level,filename="",unit_str="angstrom",& error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/input_cp2k_motion.F b/src/input_cp2k_motion.F index 30e0c82c55..9ec8f7baa7 100644 --- a/src/input_cp2k_motion.F +++ b/src/input_cp2k_motion.F @@ -849,7 +849,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"cell",& description="Controls the printing of the cell eveytime a calculation using a new cell is started.", & print_level=low_print_level,add_last=add_last_numeric,filename="__STD_OUT__",& - error=error) + unit_str="angstrom",error=error) CALL section_add_subsection(subsection,print_key,error=error) CALL section_release(print_key,error=error) CALL section_add_subsection(section,subsection,error=error) diff --git a/src/input_cp2k_restarts.F b/src/input_cp2k_restarts.F index 5ca7bafa13..7903efc32b 100644 --- a/src/input_cp2k_restarts.F +++ b/src/input_cp2k_restarts.F @@ -27,6 +27,7 @@ MODULE input_cp2k_restarts USE cp_para_types, ONLY: cp_para_env_type USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_type + USE cp_units, ONLY: cp_unit_from_cp2k USE csvr_system_types, ONLY: csvr_system_type USE distribution_1d_types, ONLY: distribution_1d_type USE dynamical_coeff_types, ONLY: dyn_coeff_set_type,& @@ -43,10 +44,13 @@ MODULE input_cp2k_restarts force_env_type,& multiple_fe_list,& use_qmmm - USE input_constants, ONLY: & - do_band_collective, do_thermo_csvr, do_thermo_no_communication, & - do_thermo_nose, mol_dyn_run, mon_car_run, pint_run, use_unit_angstrom, & - use_unit_bohr, use_unit_scaled_angstrom, use_unit_scaled_bohr + USE input_constants, ONLY: do_band_collective,& + do_thermo_csvr,& + do_thermo_no_communication,& + do_thermo_nose,& + mol_dyn_run,& + mon_car_run,& + pint_run USE input_section_types, ONLY: & section_get_keyword_index, section_type, section_vals_add_values, & section_vals_get, section_vals_get_subs_vals, & @@ -79,7 +83,6 @@ MODULE input_cp2k_restarts rng_record_length USE particle_list_types, ONLY: particle_list_type USE particle_types, ONLY: particle_type - USE physcon, ONLY: bohr USE qmmm_ff_fist, ONLY: qmmm_ff_precond_only_qm USE string_utilities, ONLY: ascii_to_string,& string_to_ascii @@ -247,10 +250,11 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys_release', & routineP = moduleN//':'//routineN + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: handle, iforce_eval, myid, & nforce_eval INTEGER, DIMENSION(:), POINTER :: i_force_eval - LOGICAL :: explicit, failure, & + LOGICAL :: explicit, failure, scale, & skip_vel_section TYPE(cp_subsys_type), POINTER :: subsys TYPE(force_env_type), POINTER :: my_force_b, my_force_env @@ -296,7 +300,16 @@ CONTAINS core_particles=core_particles, error=error) work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF CALL section_vals_remove_values(work_section, error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF work_section => section_vals_get_subs_vals(subsys_section,"VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN @@ -305,7 +318,17 @@ CONTAINS IF(ASSOCIATED(shell_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"SHELL_COORD",error=error) - CALL Section_vals_remove_values(work_section, error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF + CALL section_vals_remove_values(work_section, error=error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF + work_section => section_vals_get_subs_vals(subsys_section,"SHELL_VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN CALL section_vals_remove_values(work_section, error=error) @@ -314,7 +337,17 @@ CONTAINS IF(ASSOCIATED(core_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CORE_COORD",error=error) - CALL Section_vals_remove_values(work_section, error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF + CALL section_vals_remove_values(work_section, error=error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF + work_section => section_vals_get_subs_vals(subsys_section,"CORE_VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN CALL section_vals_remove_values(work_section, error=error) @@ -1577,7 +1610,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys', & routineP = moduleN//':'//routineN - INTEGER :: handle, my_unit + CHARACTER(LEN=default_string_length) :: unit_str + INTEGER :: handle LOGICAL :: failure, scale, use_ref_cell REAL(KIND=dp) :: conv_factor TYPE(cell_type), POINTER :: cell, cell_ref @@ -1598,19 +1632,11 @@ CONTAINS CALL cp_subsys_get(subsys, particles=particles, molecules_new=molecules,& shell_particles=shell_particles, core_particles=core_particles,& multipoles=multipoles, error=error) + work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) - CALL section_vals_val_get(subsys_section,"CELL%UNITS",i_val=my_unit,error=error) - scale = .FALSE. - SELECT CASE(my_unit) - CASE (use_unit_angstrom,use_unit_scaled_angstrom) - conv_factor = bohr - IF (my_unit==use_unit_scaled_angstrom) scale = .TRUE. - CASE (use_unit_bohr,use_unit_scaled_bohr) - conv_factor = 1.0_dp - IF (my_unit==use_unit_scaled_bohr) scale = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) ! Coordinates and Velocities work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) CALL section_coord_val_set(work_section, particles, molecules, conv_factor, scale,& @@ -1625,6 +1651,9 @@ CONTAINS ! write restart input for shell-model IF(ASSOCIATED(shell_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"SHELL_COORD",error=error) + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_coord_val_set(work_section, shell_particles, molecules, & conv_factor, scale, cell, shell=.TRUE., error=error) IF (.NOT.skip_vel_section) THEN @@ -1634,6 +1663,9 @@ CONTAINS ENDIF IF(ASSOCIATED(core_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CORE_COORD",error=error) + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_coord_val_set(work_section, core_particles, molecules, & conv_factor, scale, cell, shell=.TRUE., error=error) IF (.NOT.skip_vel_section) THEN @@ -1678,9 +1710,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_cell_section', & routineP = moduleN//':'//routineN - INTEGER :: handle, my_unit, stat - LOGICAL :: failure, scale, use_ref_cell - REAL(KIND=dp) :: conv_factor + INTEGER :: handle, stat + LOGICAL :: failure, use_ref_cell REAL(KIND=dp), DIMENSION(:), POINTER :: work TYPE(cell_type), POINTER :: cell, cell_ref TYPE(section_vals_type), POINTER :: work_section @@ -1695,59 +1726,45 @@ CONTAINS cell_ref=cell_ref,& use_ref_cell=use_ref_cell,& error=error) - ELSE - END IF - CALL section_vals_val_get(subsys_section,"CELL%UNITS",i_val=my_unit,error=error) - scale = .FALSE. - SELECT CASE(my_unit) - CASE (use_unit_angstrom,use_unit_scaled_angstrom) - conv_factor = bohr - IF (my_unit==use_unit_scaled_angstrom) scale = .TRUE. - CASE (use_unit_bohr,use_unit_scaled_bohr) - conv_factor = 1.0_dp - IF (my_unit==use_unit_scaled_bohr) scale = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT ! CELL work_section => section_vals_get_subs_vals(subsys_section,"CELL",error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - A - work(1:3) = cell%hmat(1:3,1)/conv_factor + work(1:3) = cell%hmat(1:3,1) CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - B - work(1:3) = cell%hmat(1:3,2)/conv_factor + work(1:3) = cell%hmat(1:3,2) CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - C - work(1:3) = cell%hmat(1:3,3)/conv_factor + work(1:3) = cell%hmat(1:3,3) CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error) CALL section_vals_val_unset(work_section,"ABC",error=error) ! CELL_REF IF (use_ref_cell.AND.ASSOCIATED(cell_ref)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CELL%CELL_REF",error=error) - CALL section_vals_val_set(work_section,"UNITS",i_val=my_unit,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - A - work(1:3) = cell_ref%hmat(1:3,1)/conv_factor + work(1:3) = cell_ref%hmat(1:3,1) CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - B - work(1:3) = cell_ref%hmat(1:3,2)/conv_factor + work(1:3) = cell_ref%hmat(1:3,2) CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - C - work(1:3) = cell_ref%hmat(1:3,3)/conv_factor + work(1:3) = cell_ref%hmat(1:3,3) CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error) + CALL section_vals_val_unset(work_section,"ABC",error=error) END IF CALL timestop(handle) END SUBROUTINE update_cell_section @@ -1820,7 +1837,7 @@ CONTAINS r = s CALL real_to_scaled(s,r,cell) ELSE - s = s/conv_factor + s = s*conv_factor END IF DO k = 1, 3 WRITE(rcval,"(ES25.16)") s(k) @@ -1867,7 +1884,7 @@ CONTAINS r = s CALL real_to_scaled(s,r,cell) ELSE - s = s/conv_factor + s = s*conv_factor END IF DO k = 1, 3 WRITE(rcval,"(ES25.16)") s(k) @@ -1964,8 +1981,8 @@ CONTAINS ALLOCATE(vel(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Always stored in A.U. - IF(PRESENT(particles)) vel = particles%els(irk)%v(1:3)/conv_factor - IF(PRESENT(velocity)) vel = velocity(1:3,irk)/conv_factor + IF(PRESENT(particles)) vel = particles%els(irk)%v(1:3)*conv_factor + IF(PRESENT(velocity)) vel = velocity(1:3,irk)*conv_factor CALL val_create(my_val,r_vals_ptr=vel,error=error) diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F index 9a1b4d16b2..ad2dec17cd 100644 --- a/src/input_cp2k_subsys.F +++ b/src/input_cp2k_subsys.F @@ -88,35 +88,35 @@ CONTAINS NULLIFY(keyword, subsection) CALL keyword_create(keyword, name="A",& - description="Specify the Cartesian components for the cell vector a in the unit of length "//& - "given by the keyword UNITS. This defines the first column of the h matrix.",& - usage="A 10.000 0.000 0.000",& + description="Specify the Cartesian components for the cell vector A. "//& + "This defines the first column of the h matrix.",& + usage="A 10.000 0.000 0.000",unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="B",& - description="Specify the Cartesian components for the cell vector b in the unit of length "//& - "given by the keyword UNITS. This defines the second column of the h matrix.",& - usage="B 0.000 10.000 0.000",& + description="Specify the Cartesian components for the cell vector B. "//& + "This defines the second column of the h matrix.",& + usage="B 0.000 10.000 0.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="C",& - description="Specify the Cartesian components for the cell vector c in the unit of length "//& - "given by the keyword UNITS. This defines the third column of the h matrix.",& - usage="C 0.000 0.000 10.000",& + description="Specify the Cartesian components for the cell vector C. "//& + "This defines the third column of the h matrix.",& + usage="C 0.000 0.000 10.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="ABC",& - description="Specify the lengths of the cell vectors a, b, and c in the unit of length "//& - "given by the keyword UNITS. This defines the diagonal elements of h matrix "//& + description="Specify the lengths of the cell vectors A, B, and C. "//& + "This defines the diagonal elements of h matrix "//& "for an orthorhombic cell. For non-orthorhombic cells use the keywords "//& "A, B, and C.",& - usage="ABC 10.000 10.000 10.000",& + usage="ABC 10.000 10.000 10.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) @@ -146,17 +146,6 @@ CONTAINS CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="UNITS",& - variants=(/"UNIT"/),& - description="Specify the global length units used in the input.",& - usage="UNITS ANGSTROM",& - enum_c_vals=s2a( "ANGSTROM","BOHR","SCALED_ANGSTROM","SCALED_BOHR"),& - enum_i_vals=(/ use_unit_angstrom, use_unit_bohr,& - use_unit_scaled_angstrom, use_unit_scaled_bohr/),& - default_i_val=use_unit_bohr, error=error) - CALL section_add_keyword(section,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="PERIODIC",& description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "//& "Important notice: This applies to the generation of the pair lists as well as to the "//& @@ -331,7 +320,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"atomic_coordinates",& description="controls the output of the atomic coordinates when setting up the"//& "force environment. For printing coordinates during MD or GEO refer to the keyword"//& - " trajectory.",& + " trajectory.",unit_str="angstrom",& print_level=medium_print_level, filename="__STD_OUT__",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -342,7 +331,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"interatomic_distances",& description="controls the output of the interatomic distances when setting up the"//& - "force environment",& + "force environment",unit_str="angstrom",& print_level=debug_print_level, filename="__STD_OUT__",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -401,7 +390,8 @@ CONTAINS CALL cp_print_key_section_create(print_key,"cell",& description="controls the output of the cell parameters",& - print_level=medium_print_level, filename="__STD_OUT__",error=error) + print_level=medium_print_level, filename="__STD_OUT__",& + unit_str="angstrom",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -481,13 +471,15 @@ CONTAINS CALL section_release(print_key,error=error) CALL cp_print_key_section_create(print_key,"radii",& - description="controls the output of radii information",& + description="controls the output of radii information",unit_str="angstrom",& print_level=high_print_level, filename="__STD_OUT__",error=error) + CALL keyword_create(keyword, name="core_charges_radii",& description="If the printkey is activated controls the printing of the radii of the core charges",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="pgf_radii",& description="If the printkey is activated controls the printing of the core gaussian radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) @@ -518,17 +510,20 @@ CONTAINS default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="gth_ppnl_radii",& description="If the printkey is activated controls the printing of the "//& "gth pseudo potential non local radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="gapw_prj_radii",& description="If the printkey is activated controls the printing of the gapw projector radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -618,7 +613,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,name="STRUCTURE_DATA",& description="Request the printing of special structure data during a structure "//& "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).",& - print_level=high_print_level,filename="__STD_OUT__",error=error) + print_level=high_print_level,filename="__STD_OUT__",unit_str="angstrom",error=error) CALL keyword_create(keyword, name="POSITION", variants=(/"POS"/),& description="Print the position vector of atom a specified by its index",& @@ -859,6 +854,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The atoms coordinates in xyz format.",repeats=.TRUE.,& usage="H 0.7 0.3 0.3", type_of_var=lchar_t, error=error) @@ -895,6 +905,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The shell coordinates in xyz format.",repeats=.TRUE.,& usage="at_name rx ry rz at_index", type_of_var=lchar_t, error=error) @@ -931,6 +956,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The core coordinates in xyz format.",repeats=.TRUE.,& usage="at_name rx ry rz at_index", type_of_var=lchar_t, error=error) @@ -1138,8 +1178,7 @@ CONTAINS CALL keyword_create(keyword, name="GPW_TYPE",& description="Force one type to be treated by the GPW scheme,"//& " whatever are its primitives, even if the GAPW method is used",& - usage="GPW_TYPE",& - default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,error=error) + usage="GPW_TYPE",default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) @@ -1670,9 +1709,8 @@ CONTAINS NULLIFY(print_key) CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists used"//& - " for generating the connectivity.", & - print_level=high_print_level,filename="",& - error=error) + " for generating the connectivity.", print_level=high_print_level,& + filename="", unit_str="angstrom", error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/kg_core.F b/src/kg_core.F index e3d6d722bb..1f19509643 100644 --- a/src/kg_core.F +++ b/src/kg_core.F @@ -19,16 +19,17 @@ MODULE kg_core USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_2d_types, ONLY: distribution_2d_type USE erf_fn, ONLY: erfc USE f77_blas + USE input_section_types, ONLY: section_vals_val_get USE kg_energy_types, ONLY: kg_energy_type USE kg_environment_types, ONLY: get_kg_env,& kg_environment_type USE kg_force_types, ONLY: kg_force_type - USE kinds, ONLY: dp,& - dp_size,& - int_size + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: oorootpi,& pi,& twopi @@ -38,7 +39,6 @@ MODULE kg_core deallocate_subcell,& local_atoms_type,& subcell_type - USE termination, ONLY: stop_memory USE timings, ONLY: timeset,& timestop #include "cp_common_uses.h" @@ -70,16 +70,19 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_rspace', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: atom_a, atom_b, group, handle, i, iatom, iatom_local, & - iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & - jkind, k, kcell, maxatom_local, natom, natom_local_a, natom_local_b, & - nkind, output_unit + iatom_subcell, icell, ikind, j, jatom, jatom_local, jcell, jkind, k, & + kcell, maxatom_local, natom, natom_local_a, natom_local_b, nkind, & + output_unit, stat INTEGER, DIMENSION(3) :: cell_b, ncell, nsubcell, & periodic - LOGICAL :: cell000, include_ab - REAL(KIND=dp) :: aab, dab, eab, ecore_overlap, f, fab, r_skin, rab2, & - rab2_max, rab_max, rootaab, subcells, unit_of_length, zab + LOGICAL :: cell000, failure, include_ab + REAL(KIND=dp) :: aab, conv, dab, eab, & + ecore_overlap, f, fab, & + r_skin, rab2, rab2_max, & + rab_max, rootaab, subcells, & + zab REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: alpha, radius, zeff REAL(KIND=dp), DIMENSION(3) :: deab, r, r_pbc, rab, rb, s, & sab_max, sb, sb_max, sb_min, & @@ -100,6 +103,7 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) @@ -130,31 +134,25 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Allocate work storage nkind = SIZE(atomic_kind_set) - ALLOCATE (atom(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom",nkind*int_size) + ALLOCATE (atom(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (alpha(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha",nkind*dp_size) + ALLOCATE (alpha(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) alpha(:) = 0.0_dp - ALLOCATE (radius(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius",nkind*dp_size) + ALLOCATE (radius(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) radius(:) = 0.0_dp - ALLOCATE (zeff(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff",nkind*dp_size) + ALLOCATE (zeff(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) zeff(:) = 0.0_dp ! Initialize the local data structures @@ -187,15 +185,10 @@ CONTAINS IF (natom_local_a > 0) THEN - ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index",& - natom_local_a*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping - DO iatom_local=1,natom_local_a atom_a = distribution_2d%local_rows(ikind)%array(iatom_local) DO iatom=1,natom @@ -210,12 +203,8 @@ CONTAINS IF (natom_local_b > 0) THEN - ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index",& - natom_local_b*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping @@ -230,17 +219,11 @@ CONTAINS END DO END IF - ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Calculate PBC coordinates @@ -257,11 +240,13 @@ CONTAINS output_unit = cp_print_key_unit_nr(logger,kg_env%input,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) + CALL section_vals_val_get(kg_env%input,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE CALCULATION OF THE CORE CHARGE OVERLAP",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//unit_str END IF ecore_overlap = 0.0_dp @@ -307,7 +292,7 @@ CONTAINS s(:) = 1.0_dp/REAL(nsubcell(:),dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*conv END IF ! Check, if we have to consider a subcell grid @@ -563,42 +548,34 @@ CONTAINS DO ikind=1,nkind NULLIFY (atom(ikind)%list) IF (ASSOCIATED(atom(ikind)%list_local_a_index)) THEN - DEALLOCATE (atom(ikind)%list_local_a_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index") + DEALLOCATE (atom(ikind)%list_local_a_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%list_local_b_index)) THEN - DEALLOCATE (atom(ikind)%list_local_b_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index") + DEALLOCATE (atom(ikind)%list_local_b_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%r_pbc)) THEN - DEALLOCATE (atom(ikind)%r_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc") + DEALLOCATE (atom(ikind)%r_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%s_pbc)) THEN - DEALLOCATE (atom(ikind)%s_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc") + DEALLOCATE (atom(ikind)%s_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF END DO - DEALLOCATE (atom,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom") + DEALLOCATE (atom,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (alpha,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha") + DEALLOCATE (alpha,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (radius,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius") + DEALLOCATE (radius,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (zeff,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff") + DEALLOCATE (zeff,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) CALL mp_sum(ecore_overlap,group) diff --git a/src/kg_gpw_pw_env_methods.F b/src/kg_gpw_pw_env_methods.F index add0ad5e7b..0364d7dd2a 100644 --- a/src/kg_gpw_pw_env_methods.F +++ b/src/kg_gpw_pw_env_methods.F @@ -250,11 +250,8 @@ CONTAINS ! create the cell structure for the molecule CALL cell_create(cell_mol,error=error) - cell_mol%unit_of_length_name = "BOHR" cell_mol%deth = 0.0_dp - cell_mol%unit_of_length = 1.0_dp cell_mol%orthorhombic = .TRUE. - cell_mol%scaled_coordinates = .FALSE. cell_mol%subcells = 2.0_dp cell_mol%perd(:) = 0 cell_mol%hmat(:,:) = 0.0_dp diff --git a/src/kg_neighbor_lists.F b/src/kg_neighbor_lists.F index e6cdffa811..fb4b2cb862 100644 --- a/src/kg_neighbor_lists.F +++ b/src/kg_neighbor_lists.F @@ -18,17 +18,18 @@ MODULE kg_neighbor_lists real_to_scaled USE cp_control_types, ONLY: dft_control_type,& qs_control_type - USE cp_output_handling, ONLY: cp_p_file,& - cp_print_key_finished_output,& - cp_print_key_should_output,& + USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE external_potential_types, ONLY: elp_potential_type,& get_potential,& gth_potential_type USE f77_blas - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& + section_vals_val_get USE kg_environment_types, ONLY: get_kg_env,& kg_environment_type,& set_kg_env @@ -108,15 +109,14 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_kg_neighbor_lists1', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: print_key_path - INTEGER :: atom_a, handle, iatom, iatom_local, ikind, istat, iw, maxatom, & + CHARACTER(LEN=default_string_length) :: unit_str + INTEGER :: atom_a, handle, iatom, iatom_local, ikind, istat, maxatom, & maxatom_local, natom_a, natom_local_a, nkind, output_unit LOGICAL :: elp_potential_present, & - gth_potential_present, & - print_subcell_grid + gth_potential_present LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, orb_present, & ppl_present - REAL(dp) :: r_skin + REAL(dp) :: r_skin, unit_conv REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, orb_radius, & ppl_radius REAL(dp), DIMENSION(3) :: r_pbc @@ -135,13 +135,14 @@ CONTAINS DIMENSION(:), POINTER :: sac_ppl, sac_ppl_aux TYPE(particle_type), DIMENSION(:), & POINTER :: particle_set + TYPE(section_vals_type), POINTER :: neighbor_list_section NULLIFY(logger) logger => cp_error_get_logger(error) CALL timeset(routineN,handle) - NULLIFY (atomic_kind) + NULLIFY (atomic_kind, neighbor_list_section) NULLIFY (atomic_kind_set) NULLIFY (cell) NULLIFY (distribution_1d) @@ -152,10 +153,10 @@ CONTAINS NULLIFY (particle_set) NULLIFY (sac_ppl) NULLIFY (sac_ppl_aux) - print_subcell_grid = .FALSE. output_unit = cp_print_key_unit_nr(logger,force_env_section,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) - IF (output_unit>0) print_subcell_grid = .TRUE. + CALL section_vals_val_get(force_env_section,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) ! *** Set Verlet skin *** @@ -323,10 +324,10 @@ CONTAINS IF (gth_potential_present.OR.elp_potential_present) THEN + neighbor_list_section => section_vals_get_subs_vals(force_env_section,"DFT%PRINT%NEIGHBOR_LISTS",error=error) IF (ANY(ppl_present).AND.ANY(orb_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,ppl_present,& orb_radius,ppl_radius,& name="ORBITAL GTH-PPL",& @@ -334,66 +335,21 @@ CONTAINS CALL set_kg_env(kg_env=kg_env,sac_ppl=sac_ppl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="orb_sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","orb_sac_ppl","ORBITAL GTH-PPL",error) END IF IF (ANY(ppl_present).AND.ANY(aux_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl_aux,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_present,ppl_present,& aux_radius,ppl_radius,& name="AUXILIARY ORBITAL GTH-PPL") CALL set_kg_env(kg_env=kg_env,sac_ppl_aux=sac_ppl_aux,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="aux_sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "AUXILIARY ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","aux_sac_ppl","AUXILIARY ORBITAL GTH-PPL",error) END IF END IF diff --git a/src/mixed_environment.F b/src/mixed_environment.F index b6f441aec8..add0180bbd 100644 --- a/src/mixed_environment.F +++ b/src/mixed_environment.F @@ -122,7 +122,7 @@ CONTAINS CALL get_cell (cell, abc=abc) ! Print the cell parameters *** - CALL write_cell ( cell, subsys_section, cell_ref, error) + CALL write_cell ( cell, subsys_section, cell_ref, error=error) ! Topology CALL topology_control ( atomic_kind_set, particle_set, molecule_kind_set, molecule_set,& diff --git a/src/particle_types.F b/src/particle_types.F index 8a30713b34..e2ad74aa3f 100644 --- a/src/particle_types.F +++ b/src/particle_types.F @@ -24,6 +24,7 @@ MODULE particle_types pbc USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr + USE cp_units, ONLY: cp_unit_from_cp2k USE f77_blas USE input_constants, ONLY: dump_atomic,& dump_dcd,& @@ -658,10 +659,9 @@ CONTAINS routineN = 'write_fist_particle_coordinates', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: iatom, ikind, iw, natom - REAL(KIND=dp) :: mass, qeff, unit_of_length + REAL(KIND=dp) :: conv, mass, qeff TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) @@ -669,14 +669,11 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%ATOMIC_COORDINATES",extension=".coordLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%ATOMIC_COORDINATES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "MODULE FIST: ATOMIC COORDINATES IN "//TRIM(unit_of_length_name) + "MODULE FIST: ATOMIC COORDINATES IN "//TRIM(unit_str) WRITE (UNIT=iw,& FMT="(/,T3,A,7X,2(A1,11X),A1,8X,A8,5X,A6,/)")& "Atom Kind ATM_TYP","X","Y","Z"," q(eff)"," Mass" @@ -691,7 +688,7 @@ CONTAINS WRITE (UNIT=iw,& FMT="(T2,I5,1X,I4,3X,A4,3X,3F12.6,4X,F6.2,2X,F11.4)")& iatom,ikind,name,& - particle_set(iatom)%r(1:3)/unit_of_length,qeff,mass/massunit + particle_set(iatom)%r(1:3)*conv,qeff,mass/massunit END DO WRITE (iw,'(/)') END IF @@ -717,9 +714,9 @@ CONTAINS TYPE(cp_error_type), INTENT(INOUT) :: error CHARACTER(LEN=2) :: element_symbol - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: iatom, ikind, iw, natom, z - REAL(KIND=dp) :: mass, unit_of_length, zeff + REAL(KIND=dp) :: conv, mass, zeff TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) @@ -727,14 +724,11 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%ATOMIC_COORDINATES",extension=".coordLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%ATOMIC_COORDINATES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "MODULE "//TRIM(label)//": ATOMIC COORDINATES IN "//TRIM(unit_of_length_name) + "MODULE "//TRIM(label)//": ATOMIC COORDINATES IN "//TRIM(unit_str) WRITE (UNIT=iw,& FMT="(/,T3,A,7X,2(A1,11X),A1,8X,A8,5X,A6,/)")& "Atom Kind Element","X","Y","Z"," Z(eff)"," Mass" @@ -750,7 +744,7 @@ CONTAINS WRITE (UNIT=iw,& FMT="(T2,I5,1X,I4,3X,A2,2X,I3,3F12.6,4X,F6.2,2X,F11.4)")& iatom,ikind,element_symbol,z,& - particle_set(iatom)%r(1:3)/unit_of_length,zeff,mass/massunit + particle_set(iatom)%r(1:3)*conv,zeff,mass/massunit END DO WRITE (iw,'(/)') END IF @@ -777,11 +771,11 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'write_particle_distances', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: iatom, iw, jatom, natom, stat INTEGER, DIMENSION(3) :: periodic LOGICAL :: failure - REAL(KIND=dp) :: dab, unit_of_length + REAL(KIND=dp) :: conv, dab REAL(KIND=dp), ALLOCATABLE, & DIMENSION(:, :) :: distance_matrix REAL(KIND=dp), DIMENSION(3) :: rab @@ -793,32 +787,27 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%INTERATOMIC_DISTANCES",extension=".distLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%INTERATOMIC_DISTANCES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - periodic=periodic,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - + CALL get_cell(cell=cell, periodic=periodic) natom = SIZE(particle_set) - ALLOCATE (distance_matrix(natom,natom),STAT=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - distance_matrix(:,:) = 0.0_dp DO iatom=1,natom DO jatom=iatom+1,natom rab(:) = pbc(particle_set(iatom)%r(:),& particle_set(jatom)%r(:),cell) dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) - distance_matrix(iatom,jatom) = dab/unit_of_length + distance_matrix(iatom,jatom) = dab*conv distance_matrix(jatom,iatom) = distance_matrix(iatom,jatom) END DO END DO ! *** Print the distance matrix *** WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "INTERATOMIC DISTANCES IN "//TRIM(unit_of_length_name) + "INTERATOMIC DISTANCES IN "//TRIM(unit_str) CALL write_particle_matrix(distance_matrix,particle_set,iw,error=error) END IF @@ -900,14 +889,13 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'write_structure_data', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: string + CHARACTER(LEN=default_string_length) :: string, unit_str INTEGER :: handle, i, iw, n, natom, & wrk1(1), wrk2(2), wrk3(3), & wrk4(4) INTEGER, DIMENSION(:), POINTER :: atomic_indices LOGICAL :: failure, unique - REAL(KIND=dp) :: dab, unit_of_length + REAL(KIND=dp) :: conv, dab REAL(KIND=dp), DIMENSION(3) :: rab, rbc, rcd TYPE(cp_logger_type), POINTER :: logger TYPE(section_vals_type), POINTER :: section @@ -925,11 +913,9 @@ CONTAINS extension=".coordLog",& error=error) + CALL section_vals_val_get(input_section,"PRINT%STRUCTURE_DATA%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw > 0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - natom = SIZE(particle_set) section => section_vals_get_subs_vals(section_vals=input_section,& subsection_name="PRINT%STRUCTURE_DATA",& @@ -943,7 +929,7 @@ CONTAINS error=error) IF (n > 0) THEN WRITE (UNIT=iw,FMT="(/,T3,A,/)")& - "Position vector r(i) of atom i in "//TRIM(unit_of_length_name) + "Position vector r(i) of atom i in "//TRIM(unit_str) DO i=1,n CALL section_vals_val_get(section_vals=section,& keyword_name="POSITION",& @@ -959,7 +945,7 @@ CONTAINS IF (((wrk1(1)>=1).AND.(wrk1(SIZE(wrk1))<=natom)).AND.unique) THEN WRITE (UNIT=iw,FMT="(T3,A,T20,A,3F13.6)")& "r"//TRIM(string),"=",& - pbc(particle_set(atomic_indices(1))%r(1:3),cell)/unit_of_length + pbc(particle_set(atomic_indices(1))%r(1:3),cell)*conv ELSE WRITE (UNIT=iw,FMT="(T3,A)")& "Invalid atomic index "//TRIM(string)//" specified. Print request is ignored." @@ -975,7 +961,7 @@ CONTAINS IF (n > 0) THEN WRITE (UNIT=iw,FMT="(/,T3,A,/)")& "Distance vector r(i,j) between the atom i and j in "//& - TRIM(unit_of_length_name) + TRIM(unit_str) DO i=1,n CALL section_vals_val_get(section_vals=section,& keyword_name="DISTANCE",& @@ -993,8 +979,8 @@ CONTAINS particle_set(atomic_indices(2))%r(:),cell) dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) WRITE (UNIT=iw,FMT="(T3,A,T20,A,3F13.6,3X,A,F13.6)")& - "r"//TRIM(string),"=",rab(:)/unit_of_length,& - "|r| =",dab/unit_of_length + "r"//TRIM(string),"=",rab(:)*conv,& + "|r| =",dab*conv ELSE WRITE (UNIT=iw,FMT="(T3,A)")& "Invalid atomic indices "//TRIM(string)//" specified. Print request is ignored." diff --git a/src/paw_proj_set_types.F b/src/paw_proj_set_types.F index 2b1bcd2623..2b1b86cc38 100644 --- a/src/paw_proj_set_types.F +++ b/src/paw_proj_set_types.F @@ -310,7 +310,7 @@ CONTAINS paw_proj%nprj(0:maxl) = 0 output_unit = cp_print_key_unit_nr(logger,force_env_section,& - "DFT%PRINT%GAPW/PROJECTORS",extension=".Log",error=error) + "DFT%PRINT%GAPW%PROJECTORS",extension=".Log",error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A)")& @@ -559,7 +559,7 @@ CONTAINS ENDDO ! lshell CALL cp_print_key_finished_output(output_unit,logger,force_env_section,& - "DFT%PRINT%GAPW/PROJECTORS",error=error) + "DFT%PRINT%GAPW%PROJECTORS",error=error) ! *** Release the working storage for the current value lshell *** DEALLOCATE(set_radius,STAT=stat) diff --git a/src/qs_core_energies.F b/src/qs_core_energies.F index 4917399706..1548fbe3b0 100644 --- a/src/qs_core_energies.F +++ b/src/qs_core_energies.F @@ -22,13 +22,14 @@ MODULE qs_core_energies USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE erf_fn, ONLY: erfc USE f77_blas - USE kinds, ONLY: dp,& - dp_size,& - int_size + USE input_section_types, ONLY: section_vals_val_get + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: oorootpi,& twopi USE message_passing, ONLY: mp_sum @@ -47,8 +48,7 @@ MODULE qs_core_energies next_block_node,& real_block_node_type,& real_matrix_type - USE termination, ONLY: stop_memory,& - stop_program + USE termination, ONLY: stop_program USE timings, ONLY: timeset,& timestop USE virial_methods, ONLY: virial_pair_force @@ -98,12 +98,8 @@ CONTAINS REAL(KIND=dp), DIMENSION(:, :), POINTER :: h_block, p_block TYPE(real_block_node_type), POINTER :: h_block_node, p_block_node -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ecore = 0.0_dp - CALL get_matrix_info(matrix=h,nblock_row=nblock_row) DO iblock_row=1,nblock_row @@ -176,19 +172,22 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_overlap', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: atom_a, atom_b, group, handle, i, iatom, iatom_local, & - iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & - jkind, k, kcell, maxatom_local, natom, natom_local_a, natom_local_b, & - nkind, output_unit + iatom_subcell, icell, ikind, j, jatom, jatom_local, jcell, jkind, k, & + kcell, maxatom_local, natom, natom_local_a, natom_local_b, nkind, & + output_unit, stat INTEGER, DIMENSION(3) :: cell_b, ncell, nsubcell, & periodic INTEGER, DIMENSION(:), POINTER :: local_cols_array, & local_rows_array - LOGICAL :: cell000, include_ab, & + LOGICAL :: cell000, failure, include_ab, & only_molecule, use_virial - REAL(KIND=dp) :: aab, dab, eab, ecore_overlap, f, fab, r_skin, rab2, & - rab2_max, rab_max, rootaab, subcells, unit_of_length, zab + REAL(KIND=dp) :: aab, conv, dab, eab, & + ecore_overlap, f, fab, & + r_skin, rab2, rab2_max, & + rab_max, rootaab, subcells, & + zab REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: alpha, radius, zeff REAL(KIND=dp), DIMENSION(3) :: deab, r, r_pbc, rab, rb, s, & sab_max, sb, sb_max, sb_min, & @@ -211,8 +210,7 @@ CONTAINS POINTER :: subcell TYPE(virial_type), POINTER :: virial -! ------------------------------------------------------------------------- - + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) @@ -233,9 +231,7 @@ CONTAINS IF (PRESENT(molecular)) only_molecule = molecular ! Set Verlet skin - r_skin = 0.0_dp - CALL get_qs_env(qs_env=qs_env,& atomic_kind_set=atomic_kind_set,& cell=cell,& @@ -248,33 +244,26 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Allocate work storage - nkind = SIZE(atomic_kind_set) use_virial = virial%pv_availability.AND.(.NOT.virial%pv_numer) - ALLOCATE (atom(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom",nkind*int_size) + ALLOCATE (atom(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (alpha(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha",nkind*dp_size) + ALLOCATE (alpha(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) alpha(:) = 0.0_dp - ALLOCATE (radius(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius",nkind*dp_size) + ALLOCATE (radius(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) radius(:) = 0.0_dp - ALLOCATE (zeff(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff",nkind*int_size) + ALLOCATE (zeff(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) zeff(:) = 0.0_dp ! Initialize the local data structures @@ -316,15 +305,10 @@ CONTAINS IF (natom_local_a > 0) THEN - ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index",& - natom_local_a*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping - DO iatom_local=1,natom_local_a atom_a = local_rows_array(iatom_local) DO iatom=1,natom @@ -339,12 +323,8 @@ CONTAINS IF (natom_local_b > 0) THEN - ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index",& - natom_local_b*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping @@ -360,17 +340,11 @@ CONTAINS END IF - ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Calculate PBC coordinates @@ -387,11 +361,13 @@ CONTAINS output_unit = cp_print_key_unit_nr(logger,qs_env%input,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) + CALL section_vals_val_get(qs_env%input,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit > 0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE CALCULATION OF THE CORE CHARGE OVERLAP",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//unit_str END IF ecore_overlap = 0.0_dp @@ -437,7 +413,7 @@ CONTAINS s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*conv END IF ! Check, if we have to consider a subcell grid @@ -698,42 +674,34 @@ CONTAINS DO ikind=1,nkind NULLIFY (atom(ikind)%list) IF (ASSOCIATED(atom(ikind)%list_local_a_index)) THEN - DEALLOCATE (atom(ikind)%list_local_a_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index") + DEALLOCATE (atom(ikind)%list_local_a_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%list_local_b_index)) THEN - DEALLOCATE (atom(ikind)%list_local_b_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index") + DEALLOCATE (atom(ikind)%list_local_b_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%r_pbc)) THEN - DEALLOCATE (atom(ikind)%r_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc") + DEALLOCATE (atom(ikind)%r_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%s_pbc)) THEN - DEALLOCATE (atom(ikind)%s_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc") + DEALLOCATE (atom(ikind)%s_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF END DO - DEALLOCATE (atom,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom") + DEALLOCATE (atom,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (alpha,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha") + DEALLOCATE (alpha,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (radius,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius") + DEALLOCATE (radius,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (zeff,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff") + DEALLOCATE (zeff,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) CALL mp_sum(ecore_overlap,group) diff --git a/src/qs_interactions.F b/src/qs_interactions.F index 04d4d7018c..06262c34be 100644 --- a/src/qs_interactions.F +++ b/src/qs_interactions.F @@ -20,19 +20,20 @@ MODULE qs_interactions USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type,& set_gto_basis_set - USE cell_types, ONLY: cell_type,& - get_cell + USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: qs_control_type,& semi_empirical_control_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr + USE cp_units, ONLY: cp_unit_from_cp2k USE external_potential_types, ONLY: all_potential_type,& elp_potential_type,& get_potential,& gth_potential_type,& set_potential USE f77_blas - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_type,& + section_vals_val_get USE kinds, ONLY: default_string_length,& dp USE orbital_pointers, ONLY: coset @@ -553,10 +554,9 @@ CONTAINS TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(LEN=10) :: bas - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: kind_radius, unit_of_length + REAL(KIND=dp) :: conv, kind_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(gto_basis_set_type), POINTER :: orb_basis_set @@ -566,18 +566,15 @@ CONTAINS NULLIFY(orb_basis_set) bas="ORBITAL " - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - nkind = SIZE(atomic_kind_set) - ! *** Print the kind radii *** output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/KIND_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& - "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_of_length_name),& + "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_str),& "Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) @@ -588,7 +585,7 @@ CONTAINS CALL get_gto_basis_set(gto_basis_set=orb_basis_set,& kind_radius=kind_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,kind_radius/unit_of_length + ikind,name,kind_radius*conv ELSE WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T72,A9)")& ikind,name,"no basis" @@ -614,11 +611,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: core_charge_radius, & - unit_of_length + REAL(KIND=dp) :: conv, core_charge_radius TYPE(all_potential_type), POINTER :: all_potential TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger @@ -629,14 +624,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/CORE_CHARGE_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: CORE CHARGE DISTRIBUTIONS in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -648,17 +642,17 @@ CONTAINS CALL get_potential(potential=all_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv ELSE IF (ASSOCIATED(elp_potential)) THEN CALL get_potential(potential=elp_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv ELSE IF (ASSOCIATED(gth_potential)) THEN CALL get_potential(potential=gth_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv END IF END DO END IF @@ -682,14 +676,12 @@ CONTAINS TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(LEN=10) :: bas - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, ipgf, iset, nkind, & nset, output_unit INTEGER, DIMENSION(:), POINTER :: npgf - REAL(KIND=dp) :: kg_radius, kind_radius, & - short_kind_radius, & - unit_of_length + REAL(KIND=dp) :: conv, kg_radius, kind_radius, & + short_kind_radius REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius TYPE(atomic_kind_type), POINTER :: atomic_kind @@ -710,18 +702,16 @@ CONTAINS CALL stop_program("write_pgf_orb_radii","undefined basis type") END IF - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - nkind = SIZE(atomic_kind_set) ! *** Print the kind radii *** output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/KIND_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T46,A,T53,A,T63,A,T72,A)")& - "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_of_length_name),& + "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_str),& "Kind","Label","Radius","OCE/KG Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) @@ -748,8 +738,8 @@ CONTAINS END IF IF(ASSOCIATED(aux_basis_set).OR.ASSOCIATED(orb_basis_set)) THEN WRITE (UNIT=output_unit,FMT="(T45,I5,T53,A5,T59,F12.6,T73,F12.6,/,T73,F12.6)")& - ikind,name,kind_radius/unit_of_length,short_kind_radius/unit_of_length,& - kg_radius/unit_of_length + ikind,name,kind_radius*conv,short_kind_radius*conv,& + kg_radius*conv ELSE WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T72,A9)")& ikind,name,"no basis" @@ -765,7 +755,7 @@ CONTAINS IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T51,A,T57,A,T65,A,T75,A)")& "RADII: SHELL SETS OF "//TRIM(bas)//" BASIS in "//& - TRIM(unit_of_length_name),"Kind","Label","Set","Radius" + TRIM(unit_str),"Kind","Label","Set","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) IF ( bas(1:3) == "ORB" ) THEN @@ -791,7 +781,7 @@ CONTAINS END IF IF(ASSOCIATED(aux_basis_set).OR.ASSOCIATED(orb_basis_set)) THEN WRITE (UNIT=output_unit,FMT="(T50,I5,T57,A5,(T63,I5,T69,F12.6))")& - ikind,name,(iset,set_radius(iset)/unit_of_length,iset=1,nset) + ikind,name,(iset,set_radius(iset)*conv,iset=1,nset) ELSE WRITE (UNIT=output_unit,FMT="(T50,I5,T58,A5,T73,A8)")& ikind,name,"no basis" @@ -806,7 +796,7 @@ CONTAINS IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T51,A,T57,A,T65,A,T75,A)")& "RADII: PRIMITIVE GAUSSIANS OF "//TRIM(bas)//" BASIS in "//& - TRIM(unit_of_length_name),"Kind","Label","Set","Radius" + TRIM(unit_str),"Kind","Label","Set","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) IF ( bas(1:3) == "ORB" ) THEN @@ -836,7 +826,7 @@ CONTAINS DO iset=1,nset WRITE (UNIT=output_unit,FMT="(T50,I5,T57,A5,T63,I5,(T69,F12.6))")& ikind,name,iset,& - (pgf_radius(ipgf,iset)/unit_of_length,ipgf=1,npgf(iset)) + (pgf_radius(ipgf,iset)*conv,ipgf=1,npgf(iset)) END DO ELSE WRITE (UNIT=output_unit,FMT="(T50,I5,T58,A5,T73,A8)")& @@ -864,10 +854,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: ppl_radius, unit_of_length + REAL(KIND=dp) :: conv, ppl_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(elp_potential_type), POINTER :: elp_potential @@ -877,14 +866,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GTH_PPL_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: LOCAL PART OF GTH/ELP PP in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -895,12 +883,12 @@ CONTAINS CALL get_potential(potential=gth_potential,& ppl_radius=ppl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppl_radius/unit_of_length + ikind,name,ppl_radius*conv ELSE IF (ASSOCIATED(elp_potential)) THEN CALL get_potential(potential=elp_potential,& ppl_radius=ppl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppl_radius/unit_of_length + ikind,name,ppl_radius*conv END IF END DO END IF @@ -924,10 +912,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: ppnl_radius, unit_of_length + REAL(KIND=dp) :: conv, ppnl_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(gth_potential_type), POINTER :: gth_potential @@ -936,14 +923,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GTH_PPNL_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: NON-LOCAL PART OF GTH PP in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -953,7 +939,7 @@ CONTAINS CALL get_potential(potential=gth_potential,& ppnl_radius=ppnl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppnl_radius/unit_of_length + ikind,name,ppnl_radius*conv END IF END DO END IF @@ -973,11 +959,10 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit LOGICAL :: paw_atom - REAL(KIND=dp) :: rcprj, unit_of_length + REAL(KIND=dp) :: conv, rcprj TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(paw_proj_set_type), POINTER :: paw_proj_set @@ -986,14 +971,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GAPW_PRJ_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: ONE CENTER PROJECTORS in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -1004,7 +988,7 @@ CONTAINS CALL get_paw_proj_set(paw_proj_set=paw_proj_set,& rcprj=rcprj) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,rcprj/unit_of_length + ikind,name,rcprj*conv END IF END DO END IF diff --git a/src/qs_linres_nmr_utils.F b/src/qs_linres_nmr_utils.F index e8e6302a8e..79e4615cac 100644 --- a/src/qs_linres_nmr_utils.F +++ b/src/qs_linres_nmr_utils.F @@ -18,6 +18,7 @@ !> \author MI ! ***************************************************************************** MODULE qs_linres_nmr_utils + USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type,& pbc @@ -31,7 +32,8 @@ MODULE qs_linres_nmr_utils USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE cp_units, ONLY: cp_unit_to_cp2k + USE cp_units, ONLY: cp_unit_from_cp2k,& + cp_unit_to_cp2k USE f77_blas USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& @@ -204,7 +206,7 @@ CONTAINS nmr_env%chi_SI2ppmcgs = 6.022045_dp/1.0E+2_dp ! Chi to Shift: 10^-30 * 2/3 mu_0 / Omega * 1/ppm nmr_env%chi_SI2shiftppm = 1.0E-30_dp * 8.37758041E-7_dp/ & - & (cell%deth /cell%unit_of_length**3*1.0E-30_dp) * 1.0E+6_dp + (cp_unit_from_cp2k(cell%deth,"angstrom^3",error=error)*1.0E-30_dp) * 1.0E+6_dp IF(output_unit>0) THEN IF(nmr_env%do_nics) THEN diff --git a/src/qs_neighbor_lists.F b/src/qs_neighbor_lists.F index 2459c94a42..f439c1399a 100644 --- a/src/qs_neighbor_lists.F +++ b/src/qs_neighbor_lists.F @@ -31,6 +31,7 @@ MODULE qs_neighbor_lists cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE ewald_environment_types, ONLY: ewald_env_get,& @@ -40,7 +41,8 @@ MODULE qs_neighbor_lists gth_potential_type USE f77_blas USE input_constants, ONLY: xc_vdw_fun_pairpot - USE input_section_types, ONLY: section_vals_type,& + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& section_vals_val_get USE kinds, ONLY: default_string_length,& dp,& @@ -101,20 +103,16 @@ MODULE qs_neighbor_lists END TYPE subcell_type ! Global parameters - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_neighbor_lists' ! private counter, used to version qs neighbor lists - INTEGER, SAVE, PRIVATE :: last_qs_neighbor_list_id_nr=0 ! Public data types - PUBLIC :: local_atoms_type,& subcell_type ! Public subroutines - PUBLIC :: allocate_subcell,& build_gth_ppl_neighbor_lists,& build_qs_neighbor_lists,& @@ -141,19 +139,20 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_qs_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: print_key_path + CHARACTER(LEN=default_string_length) :: print_key_path, unit_str INTEGER :: atom_a, handle, iatom, iatom_local, ikind, imol, istat, iw, & jkind, maxatom, maxatom_local, natom_a, natom_local_a, natom_local_b, & nkind, output_unit INTEGER, DIMENSION(:), POINTER :: local_cols_array, & local_rows_array - LOGICAL :: all_pairs_list, all_potential_present, cls, epr, & + LOGICAL :: all_pairs_list, all_potential_present, cls, epr, failure, & gth_potential_present, mic, molecule_only, nmr, paw_atom, & - paw_atom_present, print_subcell_grid, rho0_present + paw_atom_present, rho0_present LOGICAL, ALLOCATABLE, DIMENSION(:) :: all_present, aux_fit_present, & aux_present, oce_present, orb_present, ppl_present, ppnl_present, & Qlm_present, semi_present - REAL(dp) :: alpha, r_skin, rcprj + REAL(dp) :: alpha, r_skin, rcprj, & + unit_conv REAL(dp), ALLOCATABLE, DIMENSION(:) :: all_pot_rad, aux_fit_radius, & c_radius, oce_radius, orb_rad_3c, orb_radius, ppl_radius, ppnl_radius, & short_aux_fit_radius, short_orb_radius, V0hmv0s_radius @@ -188,12 +187,14 @@ CONTAINS TYPE(qs_dispersion_type), POINTER :: dispersion_env TYPE(rho0_mpole_type), POINTER :: rho0_mpole TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set + TYPE(section_vals_type), POINTER :: neighbor_list_section CALL timeset(routineN,handle) + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) - NULLIFY (atomic_kind) + NULLIFY (atomic_kind, neighbor_list_section) NULLIFY (atomic_kind_set) NULLIFY (cell) NULLIFY (distribution_2d) @@ -217,17 +218,16 @@ CONTAINS NULLIFY (sab_vdw) NULLIFY (sab_aux_fit) NULLIFY (sab_aux_fit_vs_orb) -! *** SCP NULLIFY (sab_scp) -! *** SCP - print_subcell_grid = .FALSE. output_unit = cp_print_key_unit_nr(logger=logger,& basis_section=force_env_section,& print_key_path="DFT%PRINT%SUBCELL",& extension=".Log",& error=error) - IF (output_unit > 0) print_subcell_grid = .TRUE. + CALL section_vals_val_get(force_env_section,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) + neighbor_list_section => section_vals_get_subs_vals(force_env_section,"DFT%PRINT%NEIGHBOR_LISTS",error=error) molecule_only = .FALSE. IF (PRESENT(molecular)) molecule_only = molecular @@ -654,13 +654,13 @@ CONTAINS IF (molecule_only) THEN CALL build_restricted_neighbor_lists(sab_orb,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,orb_present,orb_present,& orb_radius,orb_radius,& name="ORBITAL ORBITAL") ELSE CALL build_neighbor_lists(sab_orb,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,orb_present,orb_radius,orb_radius,& name="ORBITAL ORBITAL",& l3c_oce=paw_atom_present,& @@ -670,23 +670,27 @@ CONTAINS ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_orb=sab_orb,error=error) + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_orb,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_ORB","sab_orb","ORBITAL ORBITAL",error) + IF( qs_env%dft_control%do_wfn_fitting ) THEN IF (molecule_only) THEN ! *** this needs to be checked CALL build_restricted_neighbor_lists(sab_aux_fit,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,aux_fit_present,aux_fit_present,& aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL") ELSE CALL build_neighbor_lists(sab_aux_fit,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,aux_fit_present,aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL",& l3c_oce=paw_atom_present,& l3c_rho0=rho0_present,mic=mic) CALL build_neighbor_lists(sab_aux_fit_asymm,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,aux_fit_present,aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL_ASYMM",& l3c_oce=paw_atom_present,& @@ -698,13 +702,13 @@ CONTAINS IF (molecule_only) THEN ! *** This needs to be checked CALL build_restricted_neighbor_lists(sab_aux_fit_vs_orb,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,aux_fit_present,orb_present,& aux_fit_radius,orb_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL") ELSE CALL build_neighbor_lists(sab_aux_fit_vs_orb,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,orb_present,aux_fit_radius,orb_radius,& name="ORBITAL AUX_FIT_ORBITAL",& l3c_oce=paw_atom_present,& @@ -714,92 +718,23 @@ CONTAINS END IF ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sab_aux_fit=sab_aux_fit,error=error) CALL set_qs_env(qs_env=qs_env,sab_aux_fit_vs_orb=sab_aux_fit_vs_orb,error=error) CALL set_qs_env(qs_env=qs_env,sab_aux_fit_asymm=sab_aux_fit_asymm,error=error) + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_aux_fit,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_AUX_FIT","sab_aux_fit","AUX_FIT_ORBITAL AUX_FIT_ORBITAL",error) + CALL write_neighbor_lists(sab_aux_fit_vs_orb,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_AUX_FIT_VS_ORB","sab_aux_fit_vs_orb","ORBITAL AUX_FIT_ORBITAL",error) END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_ORB" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_orb",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_orb,particle_set,cell,para_env,iw,& - "ORBITAL ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_AUX_FIT" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_aux_fit",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_aux_fit,particle_set,cell,para_env,iw,& - "AUX_FIT_ORBITAL AUX_FIT_ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_AUX_FIT_VS_ORB" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_aux_fit_vs_orb",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_aux_fit_vs_orb,particle_set,cell,para_env,iw,& - "ORBITAL AUX_FIT_ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - ! Build orbital-orbital list containing all the pairs, to be used with ! non-symmetric operators. Beware: the cutoff of the orbital-orbital overlap ! might be not optimal. It should be verified for each operator. IF(all_pairs_list) THEN CALL build_neighbor_lists(sab_all,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,orb_present,orb_radius,orb_radius,& name="ALL_ORBITAL ORBITAL",& l3c_oce=paw_atom_present,& @@ -812,174 +747,59 @@ CONTAINS ! Build orbital GTH-PPL operator overlap list IF (gth_potential_present) THEN - IF (ANY(ppl_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,orb_present,ppl_present,& orb_radius,ppl_radius,& name="ORBITAL GTH-PPL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_ppl=sac_ppl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","sac_ppl","ORBITAL GTH-PPL",error) END IF IF (ANY(ppnl_present)) THEN - CALL build_gth_ppnl_neighbor_lists(sac_ppnl,sbc_ppnl,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,ppnl_present,& orb_radius,ppnl_radius,& name="ORBITAL GTH-PPNL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_ppnl=sac_ppnl,sbc_ppnl=sbc_ppnl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPNL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_ppnl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppnl,particle_set,cell,para_env,iw,& - "ORBITAL(A) GTH-PPNL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_PPNL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_ppnl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sbc_ppnl,particle_set,cell,para_env,iw,& - "ORBITAL(B) GTH-PPNL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_ppnl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPNL","sac_ppnl","ORBITAL(A) GTH-PPNL",error) + CALL write_neighbor_lists(sbc_ppnl,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_PPNL","sbc_ppnl","ORBITAL(B) GTH-PPNL",error) END IF - END IF ! Build orbital-orbital GAPW projector overlap list IF (paw_atom_present) THEN - IF (ANY(oce_present)) THEN - CALL build_gth_ppnl_neighbor_lists(sac_oce,sbc_oce,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,oce_present,& -! orb_radius,oce_radius,& short_orb_radius,oce_radius,& name="ORBITAL PAW-PRJ") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_oce=sac_oce,sbc_oce=sbc_oce,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_OCE" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_oce",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_oce,particle_set,cell,para_env,iw,& - "ORBITAL(A) PAW-PRJ",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_OCE" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_oce",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sbc_oce,particle_set,cell,para_env,iw,& - "ORBITAL(B) PAW-PRJ",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_oce,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_OCE","sac_oce","ORBITAL(A) PAW-PRJ",error) + CALL write_neighbor_lists(sbc_oce,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_OCE","sbc_oce","ORBITAL(B) PAW-PRJ",error) END IF END IF @@ -995,39 +815,21 @@ CONTAINS ! Build the neighbor lists for the Hartree terms CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,semi_present,semi_present,& + unit_conv,unit_str,output_unit,semi_present,semi_present,& c_radius,c_radius,& name="HARTREE INTERACTIONS") CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "HARTREE INTERACTIONS",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","HARTREE INTERACTIONS",error) + DEALLOCATE (semi_present,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& "semi_present") DEALLOCATE (c_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& "c_radius") -! *** SCP ELSEIF (qs_env%dft_control%scp) THEN IF ( qs_env%dft_control%scp_control%dispersion ) THEN ALLOCATE (c_radius(nkind),STAT=istat) @@ -1038,37 +840,20 @@ CONTAINS END DO CALL build_neighbor_lists(sab_scp,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,aux_present,aux_present,& + unit_conv,unit_str,output_unit,aux_present,aux_present,& c_radius,c_radius,name="SCP_DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_scp=sab_scp,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_SCP" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_scp",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_scp,particle_set,cell,para_env,iw,& - "SCP DISPERSION PAIR POTENTIAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_scp,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_SCP","sab_scp","SCP DISPERSION PAIR POTENTIAL",error) + DEALLOCATE (c_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,"c_radius") END IF -! *** SCP ELSEIF (qs_env%dft_control%qs_control%dftb) THEN ! Build the neighbor lists for the DFTB repulsive pair-potential @@ -1090,33 +875,17 @@ CONTAINS END DO mic=.TRUE. CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& orb_radius,orb_radius,pair_radius=ab_radius,& mic=mic,& name="DFTB REPULSIVE PAIR POTENTIAL") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "DFTB REPULSIVE PAIR POTENTIAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","DFTB REPULSIVE PAIR POTENTIAL",error) + DEALLOCATE(ab_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,"ab_radius") @@ -1129,7 +898,7 @@ CONTAINS CALL ewald_env_get ( ewald_env, alpha=alpha ) c_radius = 0.5_dp*SQRT(-LOG(3.5_dp*alpha**3*1.e-12_dp))/alpha CALL build_neighbor_lists(sac_3c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,mic=mic,name="EWALD OVERLAP") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sac_3c=sac_3c,error=error) @@ -1150,7 +919,7 @@ CONTAINS END DO CALL build_neighbor_lists(sab_vdw,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,name="DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_vdw=sab_vdw,error=error) @@ -1169,7 +938,7 @@ CONTAINS c_radius(:) = dispersion_env%rc_disp CALL build_neighbor_lists(sab_vdw,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,name="DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_vdw=sab_vdw,error=error) @@ -1186,7 +955,7 @@ CONTAINS ! Vh(rho0_h)rho0_h - Vh(rho0_s)rho0_s CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,Qlm_present,Qlm_present,& + unit_conv,unit_str,output_unit,Qlm_present,Qlm_present,& V0hmV0s_radius,V0hmV0s_radius,& name="TWO-CENTER ORBITAL V_HARTREE_LOCAL") @@ -1194,29 +963,9 @@ CONTAINS CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "TWO-CENTER ORBITAL V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","TWO-CENTER ORBITAL V_HARTREE_LOCAL",error) ! Build the neighbor lists for the 3-centers Hartree_local terms ! Vh(rho0_h-rho0_s) rho_soft @@ -1241,63 +990,20 @@ CONTAINS ! These two potentials should be very short ranged CALL build_gth_ppnl_neighbor_lists(sac_3c,sbc_3c,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,Qlm_present,& orb_rad_3c,V0hmV0s_radius,& name="THREE-CENTER ORBITAL V_HARTREE_LOCAL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_3c=sac_3c,sbc_3c=sbc_3c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_3C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_3c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,iw,& - "THREE-CENTER ORBITAL(A) V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_3C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_3c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,iw,& - "THREE-CENTER ORBITAL(B) V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_3C","sac_3c","THREE-CENTER ORBITAL(A) V_HARTREE_LOCAL",error) + CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_3C","sbc_3c","THREE-CENTER ORBITAL(B) V_HARTREE_LOCAL",error) END IF ! Print particle distribution @@ -1443,10 +1149,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_neighbor_lists(ab,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_b,radius_a,radius_b,& - pair_radius,& - name,l3c_oce,l3c_rho0,mic,symmetric) + unit_conv, unit_str, output_unit, present_a,present_b,radius_a,radius_b,& + pair_radius, name,l3c_oce,l3c_rho0,mic,symmetric) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ab @@ -1455,7 +1159,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_b REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_b @@ -1468,7 +1173,6 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_b, handle, i, iab, iatom, iatom_local, & iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & jkind, k, kcell, natom_local_a, natom_local_b, nkind @@ -1478,7 +1182,7 @@ CONTAINS my_l3c_rho0, my_mic, & my_symmetric REAL(dp) :: rab2, rab2_max, rab_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rab, rb, s, sab_max, sb, & sb_max, sb_min, sb_pbc TYPE(neighbor_list_p_type), & @@ -1487,12 +1191,8 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ! Deallocate the old neighbor list structure - IF (ASSOCIATED(ab)) THEN DO iab=1,SIZE(ab) CALL deallocate_neighbor_list_set(ab(iab)%neighbor_list_set) @@ -1525,17 +1225,14 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -1585,11 +1282,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ab(iab)%neighbor_list_set,& @@ -1831,9 +1528,9 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_restricted_neighbor_lists(ab,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& - output_unit,present_a,present_b,& - radius_a,radius_b,name) + maxatom_local,unit_conv,unit_str, output_unit,present_a,present_b,& + radius_a,radius_b,name) + TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ab TYPE(local_atoms_type), DIMENSION(:), & @@ -1841,7 +1538,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_b REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_b @@ -1851,7 +1549,6 @@ CONTAINS routineN = 'build_restricted_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_b, handle, i, iab, iatom, iatom_local, & iatom_subcell, ikind, istat, j, jatom, jatom_local, jkind, k, mol_a, & mol_b, natom_local_a, natom_local_b, nkind @@ -1859,7 +1556,7 @@ CONTAINS nsubcell, periodic LOGICAL :: include_ab REAL(dp) :: rab2, rab2_max, rab_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rab, rb, s, sab_max, sb, & sb_max, sb_min TYPE(neighbor_list_p_type), & @@ -1868,12 +1565,8 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ! Deallocate the old neighbor list structure - IF (ASSOCIATED(ab)) THEN DO iab=1,SIZE(ab) CALL deallocate_neighbor_list_set(ab(iab)%neighbor_list_set) @@ -1898,17 +1591,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -1945,11 +1636,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ab(iab)%neighbor_list_set,& @@ -2115,10 +1806,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_gth_ppl_neighbor_lists(ac,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_c,& - radius_a,radius_c,name,& - particle_set) + unit_conv,unit_str,output_unit, present_a,present_c, radius_a,radius_c,name,& + particle_set) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ac @@ -2127,7 +1816,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_c REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_c @@ -2138,7 +1828,6 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_gth_ppl_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_c, handle, i, iac, iatom, iatom_local, & iatom_subcell, icell, ikind, istat, j, jcell, k, katom, kcell, kkind, & natom_c, natom_local_a, nkind @@ -2146,7 +1835,7 @@ CONTAINS nsubcell, periodic LOGICAL :: cell000, exclude REAL(dp) :: rac2, rac2_max, rac_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rac, rc, s, sac_max, sc, & sc_max, sc_min, sc_pbc TYPE(neighbor_list_p_type), & @@ -2185,17 +1874,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -2230,11 +1917,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,kkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,kkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ac(iac)%neighbor_list_set,& @@ -2486,10 +2173,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_gth_ppnl_neighbor_lists(ac,bc,atom,cell,r_skin,& - maxatom,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_c,& - radius_a,radius_c,name) + maxatom,maxatom_local, unit_conv, unit_str, output_unit, present_a,present_c,& + radius_a,radius_c,name) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ac, bc @@ -2498,7 +2183,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom, maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_c REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_c @@ -2508,7 +2194,6 @@ CONTAINS routineN = 'build_gth_ppnl_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_c, handle, i, iac, iatom, iatom_local, & iatom_subcell, icell, icell_b, ikind, istat, j, jcell, jcell_b, k, & katom, kcell, kcell_b, kkind, natom_c, natom_local_a, natom_local_b, & @@ -2516,7 +2201,7 @@ CONTAINS INTEGER, DIMENSION(3) :: cell_a, cell_c, ncell, & nsubcell, periodic REAL(dp) :: rac2, rac2_max, rac_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rac, rc, s, s2r, s_max, & s_min, sac_max, sc, sc_max, & sc_min, sc_pbc @@ -2527,8 +2212,6 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell_a, subcell_b -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) ! Deallocate the old neighbor list structures @@ -2570,17 +2253,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE"//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -2625,11 +2306,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,kkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,kkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ac(iac)%neighbor_list_set,& @@ -2995,8 +2676,6 @@ CONTAINS c_max, c_min, delta_a, & delta_b, delta_c -! ------------------------------------------------------------------------- - na = nsubcell(1) nb = nsubcell(2) nc = nsubcell(3) @@ -3067,8 +2746,6 @@ CONTAINS INTEGER :: i, istat, j, k -! ------------------------------------------------------------------------- - IF (ASSOCIATED(subcell)) THEN DO k=1,SIZE(subcell,3) @@ -3125,8 +2802,6 @@ CONTAINS TYPE(neighbor_list_set_type), POINTER :: neighbor_list_set TYPE(neighbor_list_type), POINTER :: neighbor_list -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) group = para_env%group @@ -3249,8 +2924,8 @@ CONTAINS !> (26.06.2003,MK) !> \version 1.0 ! ***************************************************************************** - SUBROUTINE write_neighbor_lists(ab,particle_set,cell,para_env,output_unit,& - name,error) + SUBROUTINE write_neighbor_lists(ab,particle_set,cell,para_env,neighbor_list_section,& + nl_type,middle_name,name,error) TYPE(neighbor_list_set_p_type), & DIMENSION(:), INTENT(IN) :: ab @@ -3258,119 +2933,134 @@ CONTAINS POINTER :: particle_set TYPE(cell_type), POINTER :: cell TYPE(cp_para_env_type), POINTER :: para_env - INTEGER, INTENT(IN) :: output_unit - CHARACTER(LEN=*), INTENT(IN) :: name + TYPE(section_vals_type), POINTER :: neighbor_list_section + CHARACTER(LEN=*), INTENT(IN) :: nl_type, middle_name, name TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: string + CHARACTER(LEN=default_string_length) :: string, unit_str INTEGER :: atom_a, atom_b, iab, ilist, & - inode, mype, nlist, & + inode, iw, mype, nlist, & nneighbor, nnode INTEGER, DIMENSION(3) :: cell_a, cell_b - LOGICAL :: print_headline - REAL(dp) :: dab, unit_of_length + LOGICAL :: failure, print_headline + REAL(dp) :: dab, unit_conv REAL(dp), DIMENSION(3) :: ra, rab, rb + TYPE(cp_logger_type), POINTER :: logger TYPE(neighbor_list_set_type), POINTER :: neighbor_list_set TYPE(neighbor_list_type), POINTER :: neighbor_list TYPE(neighbor_node_type), POINTER :: neighbor_node -! ------------------------------------------------------------------------- + failure = .FALSE. + NULLIFY(logger) + logger => cp_error_get_logger(error) + IF (BTEST(cp_print_key_should_output(logger%iter_info,neighbor_list_section,& + TRIM(nl_type),error=error),& + cp_p_file)) THEN + iw = cp_print_key_unit_nr(logger=logger,& + basis_section=neighbor_list_section,& + print_key_path=TRIM(nl_type),& + extension=".out",& + middle_name=TRIM(middle_name),& + local=.TRUE.,& + log_filename=.FALSE.,& + file_position="REWIND",& + error=error) + mype = para_env%mepos + CALL section_vals_val_get(neighbor_list_section,"UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) - mype = para_env%mepos + ! Print headline + string = "" + WRITE (UNIT=string,FMT="(A,I5,A)")& + TRIM(name)//" IN "//TRIM(unit_str)//" (PROCESS",mype,")" + CALL compress(string) + IF (iw > 0) WRITE (UNIT=iw,FMT="(/,/,T2,A)") TRIM(string) - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + print_headline = .TRUE. - ! Print headline + nneighbor = 0 - string = "" - WRITE (UNIT=string,FMT="(A,I5,A)")& - TRIM(name)//" IN "//TRIM(unit_of_length_name)//" (PROCESS",mype,")" - CALL compress(string) - IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,/,T2,A)") TRIM(string) + DO iab=1,SIZE(ab) - print_headline = .TRUE. + neighbor_list_set => ab(iab)%neighbor_list_set - nneighbor = 0 + IF (.NOT.ASSOCIATED(neighbor_list_set)) CYCLE - DO iab=1,SIZE(ab) + ! Loop over all atoms and their corresponding neighbor lists + CALL get_neighbor_list_set(neighbor_list_set=neighbor_list_set,& + nlist=nlist) - neighbor_list_set => ab(iab)%neighbor_list_set + neighbor_list => first_list(neighbor_list_set) - IF (.NOT.ASSOCIATED(neighbor_list_set)) CYCLE + DO ilist=1,nlist - ! Loop over all atoms and their corresponding neighbor lists + CALL get_neighbor_list(neighbor_list=neighbor_list,& + atom=atom_a,& + cell=cell_a,& + nnode=nnode) - CALL get_neighbor_list_set(neighbor_list_set=neighbor_list_set,& - nlist=nlist) + nneighbor = nneighbor + nnode - neighbor_list => first_list(neighbor_list_set) + IF (iw > 0) THEN - DO ilist=1,nlist + ! Print second part of the headline + IF (print_headline) THEN + WRITE (UNIT=iw,FMT="(/,T3,A,7X,A,2(11X,A),10X,A)")& + "Atom Neighbors Cell(i,j,k)","X","Y","Z","Distance" + print_headline = .FALSE. + END IF - CALL get_neighbor_list(neighbor_list=neighbor_list,& - atom=atom_a,& - cell=cell_a,& - nnode=nnode) + ra(:) = pbc(particle_set(atom_a)%r,cell,cell_a) - nneighbor = nneighbor + nnode + WRITE (UNIT=iw,FMT="(/,T2,I5,3X,I6,3X,3I4,3F12.6)")& + atom_a,nnode,cell_a(1:3),ra(1:3)*unit_conv - IF (output_unit > 0) THEN + ! Direct the work pointer to the start point of the current list - ! Print second part of the headline + neighbor_node => first_node(neighbor_list) - IF (print_headline) THEN - WRITE (UNIT=output_unit,FMT="(/,T3,A,7X,A,2(11X,A),10X,A)")& - "Atom Neighbors Cell(i,j,k)","X","Y","Z","Distance" - print_headline = .FALSE. - END IF + ! Traverse the neighbor list of the current + ! atom and print the stored information - ra(:) = pbc(particle_set(atom_a)%r,cell,cell_a) + DO inode=1,nnode - WRITE (UNIT=output_unit,FMT="(/,T2,I5,3X,I6,3X,3I4,3F12.6)")& - atom_a,nnode,cell_a(1:3),ra(1:3)/unit_of_length + CALL get_neighbor_node(neighbor_node=neighbor_node,& + neighbor=atom_b,& + cell=cell_b,& + r=rab) - ! Direct the work pointer to the start point of the current list + rb(:) = ra(:) + rab(:) + dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) - neighbor_node => first_node(neighbor_list) + WRITE (UNIT=iw,& + FMT="(T10,I6,3X,3I4,3F12.6,2X,F12.6)")& + atom_b,cell_b(1:3),rb(1:3)*unit_conv,dab*unit_conv - ! Traverse the neighbor list of the current - ! atom and print the stored information + neighbor_node => next(neighbor_node) - DO inode=1,nnode + END DO ! inode - CALL get_neighbor_node(neighbor_node=neighbor_node,& - neighbor=atom_b,& - cell=cell_b,& - r=rab) + END IF - rb(:) = ra(:) + rab(:) - dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) + neighbor_list => next(neighbor_list) - WRITE (UNIT=output_unit,& - FMT="(T10,I6,3X,3I4,3F12.6,2X,F12.6)")& - atom_b,cell_b(1:3),rb(1:3)/unit_of_length,dab/unit_of_length + END DO ! ilist - neighbor_node => next(neighbor_node) + END DO ! iab - END DO ! inode - - END IF - - neighbor_list => next(neighbor_list) - - END DO ! ilist - - END DO ! iab - - string = "" - WRITE (UNIT=string,FMT="(A,I12,A,I12)")& - "Total number of neighbor interactions for process",mype,":",& - nneighbor - CALL compress(string) - IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,T2,A)") TRIM(string) + string = "" + WRITE (UNIT=string,FMT="(A,I12,A,I12)")& + "Total number of neighbor interactions for process",mype,":",& + nneighbor + CALL compress(string) + IF (iw > 0) WRITE (UNIT=iw,FMT="(/,T2,A)") TRIM(string) + CALL cp_print_key_finished_output(unit_nr=iw,& + logger=logger,& + basis_section=neighbor_list_section,& + print_key_path=TRIM(nl_type),& + local=.TRUE.,& + error=error) + END IF END SUBROUTINE write_neighbor_lists diff --git a/src/qs_rho0_methods.F b/src/qs_rho0_methods.F index f02d8560e2..a7f2f48c54 100644 --- a/src/qs_rho0_methods.F +++ b/src/qs_rho0_methods.F @@ -21,8 +21,10 @@ MODULE qs_rho0_methods USE external_potential_types, ONLY: all_potential_type USE f77_blas USE input_section_types, ONLY: section_vals_get_subs_vals,& - section_vals_type - USE kinds, ONLY: dp + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: dfac,& fourpi USE memory_utilities, ONLY: reallocate @@ -329,6 +331,7 @@ MODULE qs_rho0_methods CHARACTER(len=*), PARAMETER :: routineN = 'init_rho0', & routineP = moduleN//':'//routineN + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: handle, iat, iatom, ikind, istat, l, l_rho1_max, laddg, lmaxg, & max_nr, maxl, maxnset, maxso, nat, natom, nchan_c, nchan_s, nkind, nr, & nset, nsotot, output_unit @@ -563,13 +566,15 @@ MODULE qs_rho0_methods END IF dft_section => section_vals_get_subs_vals(qs_env%input,"DFT",error=error) - output_unit = cp_print_key_unit_nr(logger,dft_section,"PRINT%GAPW/RHO0_INFORMATION",& + output_unit = cp_print_key_unit_nr(logger,dft_section,"PRINT%GAPW%RHO0_INFORMATION",& extension=".Log",error=error) + CALL section_vals_val_get(dft_section,"PRINT%GAPW%RHO0_INFORMATION%UNIT",c_val=unit_str,& + error=error) IF (output_unit>0) THEN - CALL write_rho0_info(rho0_mpole,cell,output_unit,error) + CALL write_rho0_info(rho0_mpole,unit_str,output_unit,error) END IF CALL cp_print_key_finished_output(output_unit,logger,dft_section,& - "PRINT%GAPW/RHO0_INFORMATION",error=error) + "PRINT%GAPW%RHO0_INFORMATION",error=error) CALL timestop(handle) diff --git a/src/qs_rho0_types.F b/src/qs_rho0_types.F index f3a6883761..35f5a20c90 100644 --- a/src/qs_rho0_types.F +++ b/src/qs_rho0_types.F @@ -5,8 +5,7 @@ ! ***************************************************************************** MODULE qs_rho0_types - USE cell_types, ONLY: cell_type,& - get_cell + USE cp_units, ONLY: cp_unit_from_cp2k USE erf_fn, ONLY: erf USE f77_blas USE kinds, ONLY: dp,& @@ -637,25 +636,21 @@ CONTAINS END SUBROUTINE initialize_mpole_rho ! ***************************************************************************** - SUBROUTINE write_rho0_info(rho0_mpole,cell,output_unit,error) + SUBROUTINE write_rho0_info(rho0_mpole,unit_str,output_unit,error) TYPE(rho0_mpole_type), POINTER :: rho0_mpole - TYPE(cell_type), POINTER :: cell + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(in) :: output_unit TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(len=*), PARAMETER :: routineN = 'write_rho0_info', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: ikind, l, nkind - REAL(dp) :: unit_of_length - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + REAL(dp) :: conv IF (ASSOCIATED(rho0_mpole)) THEN + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) WRITE (UNIT=output_unit,FMT="(/,T5,A,/)") & "*** Compensation density charges data set ***" @@ -677,7 +672,7 @@ CONTAINS nkind = SIZE(rho0_mpole%lmax0_kind,1) DO ikind = 1, nkind WRITE (UNIT=output_unit,FMT="(/,T2,A,T55,I2)")& - "- rho0 max L and radii in "//TRIM(unit_of_length_name)//& + "- rho0 max L and radii in "//TRIM(unit_str)//& " for the atom kind :", ikind WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,I5)")& @@ -685,19 +680,19 @@ CONTAINS WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> radius of Vh(rho0_h-rho0_s): ",& - rho0_mpole%mp_gau(ikind)%r_V0hmV0s/unit_of_length + rho0_mpole%mp_gau(ikind)%r_V0hmV0s*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> max radius of g0 hard: ",& - rho0_mpole%mp_gau(ikind)%rpgf0_h/unit_of_length + rho0_mpole%mp_gau(ikind)%rpgf0_h*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> max radius of g0 soft: ",& - rho0_mpole%mp_gau(ikind)%rpgf0_s/unit_of_length + rho0_mpole%mp_gau(ikind)%rpgf0_s*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> orb_radius for the 3c lists: ",& - rho0_mpole%orb_radius_3c(ikind)/unit_of_length + rho0_mpole%orb_radius_3c(ikind)*conv END DO ! ikind diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index 17b80823ac..c12b668152 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 100.0 100.0 100.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index 1dc9400121..a41dee67e0 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index 27a17aba8d..f3dfe183cc 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index 44e08112f4..b97c531a04 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index e0c31e0428..db54eabacf 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index 646f2057a2..0888015174 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index ee289ec45e..34ece8045a 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index 0137ea4969..599e354db4 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index 17854400e3..46c0c35d49 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index b78db91d0f..766dcc1bd7 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index 0b1db6ff7d..79b1c977c4 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index 4403816e49..cea433f458 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index ecb42aa48d..7be1b2c0e4 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index 1b87c57f96..a7052111a7 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 31eda7bd15..93ca81c362 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/H+.inp b/tests/DFTB/regtest-scc/H+.inp index 0743ccd7de..4afe27917f 100644 --- a/tests/DFTB/regtest-scc/H+.inp +++ b/tests/DFTB/regtest-scc/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index 40f310904d..1a1eb3ac4d 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index b36c8af328..e690a64a09 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index 7990f1e90e..56d8615dfd 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index 78a8f8eedb..ebe721ee00 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index dc4a38ec00..cc86d693ea 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index d6885820a7..6533933449 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index a03392e4f8..b91522994c 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index 91901e57ec..33f4d828f0 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index d8b8e8a834..c1d0cae4f6 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot5.inp b/tests/DFTB/regtest-scc/ch2o-ot5.inp index 52d10e51f6..44218bfcf4 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot5.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot5.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index a940d37d2b..b1dc370cb5 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 7a8f37ee8b..d7f8d63563 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index 642f7e867f..7d4530e54e 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index 642f7e867f..7d4530e54e 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index 5e470f1dd5..1839abac58 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp index 44fb6d938f..1c4dfea093 100644 --- a/tests/DFTB/regtest-scc/h2o-1.inp +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp index cc999c77a0..cb2d2c338a 100644 --- a/tests/DFTB/regtest-scc/h2o-2.inp +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp index c8d12fc0a2..21b7b606c3 100644 --- a/tests/DFTB/regtest-scc/h2o-3.inp +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp index 4dc5ffafbc..15ec72de58 100644 --- a/tests/DFTB/regtest-scc/h2o-4.inp +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-5.inp b/tests/DFTB/regtest-scc/h2o-5.inp index 5ac2a303a2..e5a1e2b326 100644 --- a/tests/DFTB/regtest-scc/h2o-5.inp +++ b/tests/DFTB/regtest-scc/h2o-5.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM SUBCELLS 10.0 &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp index 845a850eb3..aaf3da4d0f 100644 --- a/tests/DFTB/regtest-scc/h2o.inp +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index 8484e93b23..4336b3ec72 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index db0fc9bc71..711cb74bbe 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/EP/32H2O.inp b/tests/EP/32H2O.inp index d422949180..ffc7b8d59e 100644 --- a/tests/EP/32H2O.inp +++ b/tests/EP/32H2O.inp @@ -20,7 +20,6 @@ METHOD EP &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 - UNIT ANGSTROM &END CELL &COORD O 2.280398 9.146539 5.088696 diff --git a/tests/EP/3H2O-ep.inp b/tests/EP/3H2O-ep.inp index 88c4693550..e07ec0309a 100644 --- a/tests/EP/3H2O-ep.inp +++ b/tests/EP/3H2O-ep.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/EP/Ar-ep.inp b/tests/EP/Ar-ep.inp index 6ceab2df87..2c09cfed08 100644 --- a/tests/EP/Ar-ep.inp +++ b/tests/EP/Ar-ep.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/Ar-sys.inp b/tests/EP/Ar-sys.inp index 9aa000b2f8..0ca192aa36 100644 --- a/tests/EP/Ar-sys.inp +++ b/tests/EP/Ar-sys.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/Ar2.inp b/tests/EP/Ar2.inp index 5c1a1b1637..d399c03776 100644 --- a/tests/EP/Ar2.inp +++ b/tests/EP/Ar2.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/H2O-sys.inp b/tests/EP/H2O-sys.inp index a853143b3f..913300f1e1 100644 --- a/tests/EP/H2O-sys.inp +++ b/tests/EP/H2O-sys.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/EP/subAr2.inp b/tests/EP/subAr2.inp index 8dd8a0e7e9..e0a5de2a3d 100644 --- a/tests/EP/subAr2.inp +++ b/tests/EP/subAr2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/FARMING/regtest-1/dir-1/water.inp b/tests/FARMING/regtest-1/dir-1/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-1/water.inp +++ b/tests/FARMING/regtest-1/dir-1/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-2/water.inp b/tests/FARMING/regtest-1/dir-2/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-2/water.inp +++ b/tests/FARMING/regtest-1/dir-2/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-3/water.inp b/tests/FARMING/regtest-1/dir-3/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-3/water.inp +++ b/tests/FARMING/regtest-1/dir-3/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-4/water.inp b/tests/FARMING/regtest-1/dir-4/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-4/water.inp +++ b/tests/FARMING/regtest-1/dir-4/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-5/water.inp b/tests/FARMING/regtest-1/dir-5/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-5/water.inp +++ b/tests/FARMING/regtest-1/dir-5/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-6/water.inp b/tests/FARMING/regtest-1/dir-6/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-6/water.inp +++ b/tests/FARMING/regtest-1/dir-6/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-7/water.inp b/tests/FARMING/regtest-1/dir-7/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-7/water.inp +++ b/tests/FARMING/regtest-1/dir-7/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-8/water.inp b/tests/FARMING/regtest-1/dir-8/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-8/water.inp +++ b/tests/FARMING/regtest-1/dir-8/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-9/water.inp b/tests/FARMING/regtest-1/dir-9/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-9/water.inp +++ b/tests/FARMING/regtest-1/dir-9/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FE/regtest-1/Solv_alch_chng.inp b/tests/FE/regtest-1/Solv_alch_chng.inp index 1dcb2f5b40..eebbd0749c 100644 --- a/tests/FE/regtest-1/Solv_alch_chng.inp +++ b/tests/FE/regtest-1/Solv_alch_chng.inp @@ -78,7 +78,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -110,7 +109,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -142,7 +140,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-1/Solv_alch_chng_dist.inp b/tests/FE/regtest-1/Solv_alch_chng_dist.inp index 08fae32bd7..5a92a8a636 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_dist.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_dist.inp @@ -79,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -111,7 +110,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -143,7 +141,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp index 3da9501b06..71d813cd85 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp @@ -48,7 +48,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -80,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -112,7 +110,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-2/Solv_alch_chng.inp b/tests/FE/regtest-2/Solv_alch_chng.inp index 5575dafbb2..4d8bc9d9a8 100644 --- a/tests/FE/regtest-2/Solv_alch_chng.inp +++ b/tests/FE/regtest-2/Solv_alch_chng.inp @@ -79,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -112,7 +111,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -145,7 +143,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-3/Solv_alch_chng.inp b/tests/FE/regtest-3/Solv_alch_chng.inp index 087ca9948c..abeefe7e6e 100644 --- a/tests/FE/regtest-3/Solv_alch_chng.inp +++ b/tests/FE/regtest-3/Solv_alch_chng.inp @@ -89,7 +89,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -122,7 +121,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -155,7 +153,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -187,7 +184,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -219,7 +215,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-3/Solv_alch_chng_res.inp b/tests/FE/regtest-3/Solv_alch_chng_res.inp index aaea30e352..5659d50491 100644 --- a/tests/FE/regtest-3/Solv_alch_chng_res.inp +++ b/tests/FE/regtest-3/Solv_alch_chng_res.inp @@ -89,7 +89,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -122,7 +121,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -155,7 +153,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -187,7 +184,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -219,7 +215,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/C11H24.inp b/tests/Fist/C11H24.inp index 1e8ad91a49..21302c1d12 100644 --- a/tests/Fist/C11H24.inp +++ b/tests/Fist/C11H24.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/H2O-32_NPT.inp b/tests/Fist/H2O-32_NPT.inp index 9176faf1a1..920bf77dad 100644 --- a/tests/Fist/H2O-32_NPT.inp +++ b/tests/Fist/H2O-32_NPT.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_PME.inp b/tests/Fist/H2O-32_PME.inp index 1561b3d9c6..878d76aa63 100644 --- a/tests/Fist/H2O-32_PME.inp +++ b/tests/Fist/H2O-32_PME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_SPME.inp b/tests/Fist/H2O-32_SPME.inp index 9abff632dd..f23b64de2c 100644 --- a/tests/Fist/H2O-32_SPME.inp +++ b/tests/Fist/H2O-32_SPME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_ewald.inp b/tests/Fist/H2O-32_ewald.inp index 736c0b0a47..255b4042fa 100644 --- a/tests/Fist/H2O-32_ewald.inp +++ b/tests/Fist/H2O-32_ewald.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/aala.inp b/tests/Fist/aala.inp index 92c7e32e4b..8279cb9958 100644 --- a/tests/Fist/aala.inp +++ b/tests/Fist/aala.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20 20 20 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index 476d8f53e6..7911bc588f 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -48,7 +48,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/al2o3_rhombo.inp b/tests/Fist/al2o3_rhombo.inp index 6797557052..cca3e1457b 100644 --- a/tests/Fist/al2o3_rhombo.inp +++ b/tests/Fist/al2o3_rhombo.inp @@ -48,7 +48,6 @@ A 5.128 0.0 0.0 B 2.92661 4.210859 0.0 C 2.92661 1.53001 3.92306 - UNIT ANGSTROM &END CELL &COORD AL 3.865389 2.020786 1.380917 diff --git a/tests/Fist/argon.inp b/tests/Fist/argon.inp index 0d48e8a69d..05aa054b89 100644 --- a/tests/Fist/argon.inp +++ b/tests/Fist/argon.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/argon_npt.inp b/tests/Fist/argon_npt.inp index ef64e9c8b5..c5f532d357 100644 --- a/tests/Fist/argon_npt.inp +++ b/tests/Fist/argon_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/butane.inp b/tests/Fist/butane.inp index 6375f8e433..d78faed91d 100644 --- a/tests/Fist/butane.inp +++ b/tests/Fist/butane.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/deca_ala.inp b/tests/Fist/deca_ala.inp index 7a89f2a079..84575bcfcb 100644 --- a/tests/Fist/deca_ala.inp +++ b/tests/Fist/deca_ala.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/ethene.inp b/tests/Fist/ethene.inp index f3cec6d0da..59724da762 100644 --- a/tests/Fist/ethene.inp +++ b/tests/Fist/ethene.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/ethene.pdb diff --git a/tests/Fist/glyala_wat.inp b/tests/Fist/glyala_wat.inp index 367f30a634..e4b3cc5333 100644 --- a/tests/Fist/glyala_wat.inp +++ b/tests/Fist/glyala_wat.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/pot_input.inp b/tests/Fist/pot_input.inp index 1803c72ea0..1ef3ac28a4 100644 --- a/tests/Fist/pot_input.inp +++ b/tests/Fist/pot_input.inp @@ -258,7 +258,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_B diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp index c0af8b4d82..0b49174b2a 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp index f696309871..c15856b7c4 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 6.771300 4.342850 5.545924 diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp index 81144b024d..dd7e1c806f 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest-10/nh3-meta-0.inp b/tests/Fist/regtest-10/nh3-meta-0.inp index 12e04c2bc6..254c1189d1 100644 --- a/tests/Fist/regtest-10/nh3-meta-0.inp +++ b/tests/Fist/regtest-10/nh3-meta-0.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-1.inp b/tests/Fist/regtest-10/nh3-meta-1.inp index 3ecda50ea8..15632fedae 100644 --- a/tests/Fist/regtest-10/nh3-meta-1.inp +++ b/tests/Fist/regtest-10/nh3-meta-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-2.inp b/tests/Fist/regtest-10/nh3-meta-2.inp index 0e0219ce2d..5ee057f0d2 100644 --- a/tests/Fist/regtest-10/nh3-meta-2.inp +++ b/tests/Fist/regtest-10/nh3-meta-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-3.inp b/tests/Fist/regtest-10/nh3-meta-3.inp index 5386c8947d..9791288ec8 100644 --- a/tests/Fist/regtest-10/nh3-meta-3.inp +++ b/tests/Fist/regtest-10/nh3-meta-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-4.inp b/tests/Fist/regtest-10/nh3-meta-4.inp index 20459a237c..c80c90722d 100644 --- a/tests/Fist/regtest-10/nh3-meta-4.inp +++ b/tests/Fist/regtest-10/nh3-meta-4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp index 2730a6b2d5..c891e67262 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp index 98a9af6183..113be7d129 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp index 30240e6b61..ab61b0c537 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp index 088d067383..6d37eb742b 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp index 38326bdd70..8efa92db06 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp index 54270452ac..43d9d900cb 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 MOL1 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp index 21c494ce0b..61a1d08030 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp index 1a87b58ef2..f734ef8dd7 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp index ca2791fedf..266b87b17a 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp index 2877c0ecc0..907d02ed34 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp index afb37cca95..05936100f1 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp index 061b875c3c..7ce385e420 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp index 48ac0255bc..d5459745dd 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp index d203977a55..0ebd092cf1 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp index ce1c15d551..e14af81900 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp index 4f2faab9dc..04011aab72 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-12/H2O-constr_1_ext.inp b/tests/Fist/regtest-12/H2O-constr_1_ext.inp index ac59df3ea8..b8827d899c 100644 --- a/tests/Fist/regtest-12/H2O-constr_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-constr_1_ext.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp index e4cffdb368..a3706a81b4 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-fixd-rest.inp b/tests/Fist/regtest-12/H2O-fixd-rest.inp index 23c4cef342..6299174a25 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_1.inp b/tests/Fist/regtest-12/H2O-restraint_1.inp index 539fdf7900..459a59c25e 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp index 9a63c69947..40d78f08fe 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_2.inp b/tests/Fist/regtest-12/H2O-restraint_2.inp index 1f76698702..d60a678f6d 100644 --- a/tests/Fist/regtest-12/H2O-restraint_2.inp +++ b/tests/Fist/regtest-12/H2O-restraint_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2OFe-5_75-3.inp b/tests/Fist/regtest-12/H2OFe-5_75-3.inp index d002a71445..a0db0daf39 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-3.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-3.inp @@ -22,7 +22,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -907,7 +906,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1792,7 +1790,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-4.inp b/tests/Fist/regtest-12/H2OFe-5_75-4.inp index 723936f681..dacf6ee93c 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-4.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-4.inp @@ -23,7 +23,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -908,7 +907,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1793,7 +1791,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-5.inp b/tests/Fist/regtest-12/H2OFe-5_75-5.inp index 8e5b15b02c..197af9db34 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-5.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-5.inp @@ -27,7 +27,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -912,7 +911,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1797,7 +1795,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-6.inp b/tests/Fist/regtest-12/H2OFe-5_75-6.inp index 877e835aa8..6775e785a2 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-6.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-6.inp @@ -27,7 +27,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -912,7 +911,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1797,7 +1795,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-7.inp b/tests/Fist/regtest-12/H2OFe-5_75-7.inp index 13d24f8a33..ade17f0a0b 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-7.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-7.inp @@ -57,7 +57,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -942,7 +941,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1827,7 +1825,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/Si_tersoff.inp b/tests/Fist/regtest-12/Si_tersoff.inp index 9968c523c4..fd736ad867 100644 --- a/tests/Fist/regtest-12/Si_tersoff.inp +++ b/tests/Fist/regtest-12/Si_tersoff.inp @@ -113,7 +113,6 @@ &SUBSYS &CELL ABC 8.13214206 8.06814206 8.06814206 - UNITS ANGSTROM &END CELL &COORD Si -9.1822567991031090E-01 9.9037589403214676E-01 -8.6004838111888948E-01 diff --git a/tests/Fist/regtest-12/acn-3.inp b/tests/Fist/regtest-12/acn-3.inp index efdf5733f6..db7155f34b 100644 --- a/tests/Fist/regtest-12/acn-3.inp +++ b/tests/Fist/regtest-12/acn-3.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-12/argon_opt_cell.inp b/tests/Fist/regtest-12/argon_opt_cell.inp index 4b4de7fc7f..12bdd63f06 100644 --- a/tests/Fist/regtest-12/argon_opt_cell.inp +++ b/tests/Fist/regtest-12/argon_opt_cell.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/argon_opt_cell_ks.inp b/tests/Fist/regtest-12/argon_opt_cell_ks.inp index 74d5032bc3..9d7606676a 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_ks.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_ks.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/argon_opt_cell_md.inp b/tests/Fist/regtest-12/argon_opt_cell_md.inp index 6e5a8b7acc..d2da10d0db 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_md.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_md.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/bonded-1.inp b/tests/Fist/regtest-12/bonded-1.inp index 8be579d6d5..62c4a15667 100644 --- a/tests/Fist/regtest-12/bonded-1.inp +++ b/tests/Fist/regtest-12/bonded-1.inp @@ -51,7 +51,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/bonded-2.inp b/tests/Fist/regtest-12/bonded-2.inp index e50c845ae0..b66687ff92 100644 --- a/tests/Fist/regtest-12/bonded-2.inp +++ b/tests/Fist/regtest-12/bonded-2.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/bonded-3.inp b/tests/Fist/regtest-12/bonded-3.inp index c198994283..070b601feb 100644 --- a/tests/Fist/regtest-12/bonded-3.inp +++ b/tests/Fist/regtest-12/bonded-3.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/ethene_colv3.inp b/tests/Fist/regtest-12/ethene_colv3.inp index 9f8693cd0d..5ac5689f73 100644 --- a/tests/Fist/regtest-12/ethene_colv3.inp +++ b/tests/Fist/regtest-12/ethene_colv3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-12/interface-2.inp b/tests/Fist/regtest-12/interface-2.inp index e8897aa2f3..c0e8ccc9cd 100644 --- a/tests/Fist/regtest-12/interface-2.inp +++ b/tests/Fist/regtest-12/interface-2.inp @@ -148,7 +148,6 @@ CHARGE -1.04121 &END &CELL ABC 22.692 20.4539964 40.16 - UNIT ANGSTROM &END CELL &COORD Ti 0. 0. -7.583 1 diff --git a/tests/Fist/regtest-12/interface.inp b/tests/Fist/regtest-12/interface.inp index 6219e964fe..21181dbe00 100644 --- a/tests/Fist/regtest-12/interface.inp +++ b/tests/Fist/regtest-12/interface.inp @@ -148,7 +148,6 @@ CHARGE -1.04121 &END &CELL ABC 22.692 20.4539964 40.16 - UNIT ANGSTROM &END CELL &COORD Ti 0. 0. -7.583 1 diff --git a/tests/Fist/regtest-12/mfi.inp b/tests/Fist/regtest-12/mfi.inp index 97a0df9f0b..e8f3f82172 100644 --- a/tests/Fist/regtest-12/mfi.inp +++ b/tests/Fist/regtest-12/mfi.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo.inp b/tests/Fist/regtest-12/mfi_geo.inp index 23ffdc9aa0..583f476168 100644 --- a/tests/Fist/regtest-12/mfi_geo.inp +++ b/tests/Fist/regtest-12/mfi_geo.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo2.inp b/tests/Fist/regtest-12/mfi_geo2.inp index 3a3eea7256..17f946e7a6 100644 --- a/tests/Fist/regtest-12/mfi_geo2.inp +++ b/tests/Fist/regtest-12/mfi_geo2.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo3.inp b/tests/Fist/regtest-12/mfi_geo3.inp index 1aa89021eb..5d52fe8134 100644 --- a/tests/Fist/regtest-12/mfi_geo3.inp +++ b/tests/Fist/regtest-12/mfi_geo3.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/nh3_4x6_ext.inp b/tests/Fist/regtest-12/nh3_4x6_ext.inp index f4789421c9..ca981f0e8e 100644 --- a/tests/Fist/regtest-12/nh3_4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_4x6_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_4x6_fixd.inp b/tests/Fist/regtest-12/nh3_4x6_fixd.inp index 24e97a6b90..1ecfe88c3c 100644 --- a/tests/Fist/regtest-12/nh3_4x6_fixd.inp +++ b/tests/Fist/regtest-12/nh3_4x6_fixd.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_x.inp b/tests/Fist/regtest-12/nh3_fixd_x.inp index f5dd4d33f4..6cef91a755 100644 --- a/tests/Fist/regtest-12/nh3_fixd_x.inp +++ b/tests/Fist/regtest-12/nh3_fixd_x.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_xy.inp b/tests/Fist/regtest-12/nh3_fixd_xy.inp index 28d26e9940..cb5dfb7be0 100644 --- a/tests/Fist/regtest-12/nh3_fixd_xy.inp +++ b/tests/Fist/regtest-12/nh3_fixd_xy.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_y.inp b/tests/Fist/regtest-12/nh3_fixd_y.inp index a83e051457..ca03b3a4b6 100644 --- a/tests/Fist/regtest-12/nh3_fixd_y.inp +++ b/tests/Fist/regtest-12/nh3_fixd_y.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_z.inp b/tests/Fist/regtest-12/nh3_fixd_z.inp index e2c1f5f58a..f52109d8c4 100644 --- a/tests/Fist/regtest-12/nh3_fixd_z.inp +++ b/tests/Fist/regtest-12/nh3_fixd_z.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_r4x6_ext.inp b/tests/Fist/regtest-12/nh3_r4x6_ext.inp index e7cd6b2084..e5e45b410b 100644 --- a/tests/Fist/regtest-12/nh3_r4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_r4x6_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nptf_ortho.inp b/tests/Fist/regtest-12/nptf_ortho.inp index d6d3891ee6..7c13efa1be 100644 --- a/tests/Fist/regtest-12/nptf_ortho.inp +++ b/tests/Fist/regtest-12/nptf_ortho.inp @@ -53,7 +53,6 @@ # Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 &CELL ABC 1.3715563069122998E+01 1.5837374323333655E+01 1.4931617534674354E+01 - UNIT ANGSTROM &END CELL &COORD O 8.2681683892966973E-01 1.4029934995339690E+00 1.7951662704728535E+00 H2O diff --git a/tests/Fist/regtest-12/test_pair.inp b/tests/Fist/regtest-12/test_pair.inp index 80052cdadb..98cea30540 100644 --- a/tests/Fist/regtest-12/test_pair.inp +++ b/tests/Fist/regtest-12/test_pair.inp @@ -92,7 +92,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/test_ub1.inp b/tests/Fist/regtest-12/test_ub1.inp index dcf30e39c5..1a50941bec 100644 --- a/tests/Fist/regtest-12/test_ub1.inp +++ b/tests/Fist/regtest-12/test_ub1.inp @@ -65,7 +65,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/test_ub2.inp b/tests/Fist/regtest-12/test_ub2.inp index e350ec6472..9287a8e918 100644 --- a/tests/Fist/regtest-12/test_ub2.inp +++ b/tests/Fist/regtest-12/test_ub2.inp @@ -66,7 +66,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/water32_hbonds_3.inp b/tests/Fist/regtest-12/water32_hbonds_3.inp index 223de9790b..3b1160f418 100644 --- a/tests/Fist/regtest-12/water32_hbonds_3.inp +++ b/tests/Fist/regtest-12/water32_hbonds_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.821 -4.406 6.516 H2O diff --git a/tests/Fist/regtest-12/water32_hbonds_4.inp b/tests/Fist/regtest-12/water32_hbonds_4.inp index 6b008f1a0d..ab5816965e 100644 --- a/tests/Fist/regtest-12/water32_hbonds_4.inp +++ b/tests/Fist/regtest-12/water32_hbonds_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.821 -4.406 6.516 H2O diff --git a/tests/Fist/regtest-12/water_3_dist_2.inp b/tests/Fist/regtest-12/water_3_dist_2.inp index 162178aeb1..1497ca48eb 100644 --- a/tests/Fist/regtest-12/water_3_dist_2.inp +++ b/tests/Fist/regtest-12/water_3_dist_2.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_2_restr.inp b/tests/Fist/regtest-12/water_3_dist_2_restr.inp index 9430dbca69..6835d13bb4 100644 --- a/tests/Fist/regtest-12/water_3_dist_2_restr.inp +++ b/tests/Fist/regtest-12/water_3_dist_2_restr.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_3.inp b/tests/Fist/regtest-12/water_3_dist_3.inp index ef9c7a1525..78072fcb41 100644 --- a/tests/Fist/regtest-12/water_3_dist_3.inp +++ b/tests/Fist/regtest-12/water_3_dist_3.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_inter.inp b/tests/Fist/regtest-12/water_3_dist_inter.inp index 5de2e69116..9d4d6dbf4f 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_inter2.inp b/tests/Fist/regtest-12/water_3_dist_inter2.inp index b96928913d..a4f212bbd0 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter2.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_mix.inp b/tests/Fist/regtest-12/water_3_dist_mix.inp index b076828fc5..d6937b8f95 100644 --- a/tests/Fist/regtest-12/water_3_dist_mix.inp +++ b/tests/Fist/regtest-12/water_3_dist_mix.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_startC.inp b/tests/Fist/regtest-12/water_3_dist_startC.inp index 856c62807c..47eeb956cc 100644 --- a/tests/Fist/regtest-12/water_3_dist_startC.inp +++ b/tests/Fist/regtest-12/water_3_dist_startC.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_g3x3_ext.inp b/tests/Fist/regtest-12/water_3_g3x3_ext.inp index e4aea92e49..87fdf8c917 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_ext.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp index 7512260078..2eb596f3a4 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp index 00995daf82..98e1bc42cf 100644 --- a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_massive.inp b/tests/Fist/regtest-12/water_massive.inp index f83acb2334..02869fea6f 100644 --- a/tests/Fist/regtest-12/water_massive.inp +++ b/tests/Fist/regtest-12/water_massive.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv_flex.psf diff --git a/tests/Fist/regtest-2/H2O-32_NPT.inp b/tests/Fist/regtest-2/H2O-32_NPT.inp index 01b4b39329..3c2e6e9002 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp index 44f4536770..c4aec3cae5 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp index d0508f0620..627730de41 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp index 278c4b259f..503f09c4a0 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp index 468fd6f3ef..cf145e8ffa 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp index a635e06b56..a4a8903098 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_PME.inp b/tests/Fist/regtest-2/H2O-32_PME.inp index d183758453..daf0543866 100644 --- a/tests/Fist/regtest-2/H2O-32_PME.inp +++ b/tests/Fist/regtest-2/H2O-32_PME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME.inp b/tests/Fist/regtest-2/H2O-32_SPME.inp index 53323db14c..1bc61313c5 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp index e052a0eaa4..176936bb54 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp index 8fbb2df788..c4614dcdda 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 FIX diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp index d706c7fd3c..ec81ad578f 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 FIX diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp index 81a793660f..31a94150fb 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp index be69005f56..87a23e2329 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp index d99b011fba..48bc5159fc 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp index 667569c392..ece8a9221e 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_ewald.inp b/tests/Fist/regtest-2/H2O-32_ewald.inp index cd61360884..cc4d272614 100644 --- a/tests/Fist/regtest-2/H2O-32_ewald.inp +++ b/tests/Fist/regtest-2/H2O-32_ewald.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/nacl_wat.inp b/tests/Fist/regtest-2/nacl_wat.inp index c70cd6ca4f..7df0079370 100644 --- a/tests/Fist/regtest-2/nacl_wat.inp +++ b/tests/Fist/regtest-2/nacl_wat.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 30.0222460 30.5110950 30.2224290 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-2/sod.inp b/tests/Fist/regtest-2/sod.inp index f6811a642e..6108e06bca 100644 --- a/tests/Fist/regtest-2/sod.inp +++ b/tests/Fist/regtest-2/sod.inp @@ -85,7 +85,6 @@ &SUBSYS &CELL ABC 8.965 8.965 8.965 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ @@ -98,6 +97,9 @@ &END TOPOLOGY &PRINT + &CELL + UNIT nm + &END #&INTERATOMIC_DISTANCES #&END INTERATOMIC_DISTANCES #&TOPOLOGY_INFO diff --git a/tests/Fist/regtest-2/sod2.inp b/tests/Fist/regtest-2/sod2.inp index 0eb480e062..0817b3c597 100644 --- a/tests/Fist/regtest-2/sod2.inp +++ b/tests/Fist/regtest-2/sod2.inp @@ -83,7 +83,6 @@ &SUBSYS &CELL ABC 8.965 8.965 8.965 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-2/water_IPBV.inp b/tests/Fist/regtest-2/water_IPBV.inp index 0b9040f98b..67c8d2bc1a 100644 --- a/tests/Fist/regtest-2/water_IPBV.inp +++ b/tests/Fist/regtest-2/water_IPBV.inp @@ -51,7 +51,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv.psf diff --git a/tests/Fist/regtest-2/water_IPBV_flex.inp b/tests/Fist/regtest-2/water_IPBV_flex.inp index abe8dc5aab..5140391cf7 100644 --- a/tests/Fist/regtest-2/water_IPBV_flex.inp +++ b/tests/Fist/regtest-2/water_IPBV_flex.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv_flex.psf diff --git a/tests/Fist/regtest-3/2d_pot.inp b/tests/Fist/regtest-3/2d_pot.inp index 94dd6dd1e3..3d30260de3 100644 --- a/tests/Fist/regtest-3/2d_pot.inp +++ b/tests/Fist/regtest-3/2d_pot.inp @@ -44,10 +44,10 @@ &END MM &SUBSYS &CELL - ABC 25.0 25.0 25.0 - UNIT BOHR + ABC [bohr] 25.0 25.0 25.0 &END CELL &COORD + UNIT bohr Ar 1.0 1.0 0.0 &END COORD &TOPOLOGY diff --git a/tests/Fist/regtest-3/NaCl-H2O.inp b/tests/Fist/regtest-3/NaCl-H2O.inp index 3372d2f79a..20cd70b85f 100644 --- a/tests/Fist/regtest-3/NaCl-H2O.inp +++ b/tests/Fist/regtest-3/NaCl-H2O.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.5375 10.5375 30.000 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/NaCl-H2O.psf diff --git a/tests/Fist/regtest-3/NaCl.inp b/tests/Fist/regtest-3/NaCl.inp index c3f430082d..cd5fc8c7bb 100644 --- a/tests/Fist/regtest-3/NaCl.inp +++ b/tests/Fist/regtest-3/NaCl.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 22.480 22.480 22.480 - UNIT ANGSTROM &END CELL &TOPOLOGY &GENERATE diff --git a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp index 868214c181..a0290fea24 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/ace_ala_nme-amber.inp b/tests/Fist/regtest-3/ace_ala_nme-amber.inp index 128366638c..2dcac61a43 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-amber.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-amber.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/ace_ala_nme.inp b/tests/Fist/regtest-3/ace_ala_nme.inp index 581735fb1f..c0e90765e5 100644 --- a/tests/Fist/regtest-3/ace_ala_nme.inp +++ b/tests/Fist/regtest-3/ace_ala_nme.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/al2o3-res.inp b/tests/Fist/regtest-3/al2o3-res.inp index 81fa5c0fde..0c4513017d 100644 --- a/tests/Fist/regtest-3/al2o3-res.inp +++ b/tests/Fist/regtest-3/al2o3-res.inp @@ -49,7 +49,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/regtest-3/al2o3.inp b/tests/Fist/regtest-3/al2o3.inp index 239a755e86..a8222d1bd7 100644 --- a/tests/Fist/regtest-3/al2o3.inp +++ b/tests/Fist/regtest-3/al2o3.inp @@ -49,7 +49,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/regtest-3/argon.inp b/tests/Fist/regtest-3/argon.inp index 21df560670..9c01339c33 100644 --- a/tests/Fist/regtest-3/argon.inp +++ b/tests/Fist/regtest-3/argon.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.0000000000 0.0000000000 0.0000000000 diff --git a/tests/Fist/regtest-3/cu_eam_1.inp b/tests/Fist/regtest-3/cu_eam_1.inp index e5a294d78d..ce587fa22f 100644 --- a/tests/Fist/regtest-3/cu_eam_1.inp +++ b/tests/Fist/regtest-3/cu_eam_1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.206 7.206 7.206 - UNIT ANGSTROM &END CELL &COORD Cu -3.602999926 -3.602999926 -3.602999926 diff --git a/tests/Fist/regtest-3/cu_eam_2.inp b/tests/Fist/regtest-3/cu_eam_2.inp index 9fd95c26b7..8d03e3b60e 100644 --- a/tests/Fist/regtest-3/cu_eam_2.inp +++ b/tests/Fist/regtest-3/cu_eam_2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.206 7.206 7.206 - UNIT ANGSTROM &END CELL &COORD Cu -3.602999926 -3.602999926 -3.602999926 diff --git a/tests/Fist/regtest-3/cu_eam_3.inp b/tests/Fist/regtest-3/cu_eam_3.inp index dc8cfa11e8..9fe829e379 100755 --- a/tests/Fist/regtest-3/cu_eam_3.inp +++ b/tests/Fist/regtest-3/cu_eam_3.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 40.764229 39.715716 70. - UNIT ANGSTROM &END CELL &COORD JKL 36.6080047735 36.2811167970 4.6331919138 diff --git a/tests/Fist/regtest-3/nh3_4x6.inp b/tests/Fist/regtest-3/nh3_4x6.inp index 12836ce72b..04af50f100 100644 --- a/tests/Fist/regtest-3/nh3_4x6.inp +++ b/tests/Fist/regtest-3/nh3_4x6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-3/nh3_4x6_npt.inp b/tests/Fist/regtest-3/nh3_4x6_npt.inp index 9be499774b..17a69d894d 100644 --- a/tests/Fist/regtest-3/nh3_4x6_npt.inp +++ b/tests/Fist/regtest-3/nh3_4x6_npt.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-3/nh3_dist.inp b/tests/Fist/regtest-3/nh3_dist.inp index 5a0dc4af43..143a9ac6c0 100644 --- a/tests/Fist/regtest-3/nh3_dist.inp +++ b/tests/Fist/regtest-3/nh3_dist.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-3/nh3_dist_npt.inp b/tests/Fist/regtest-3/nh3_dist_npt.inp index b11ec0d869..efd903332d 100644 --- a/tests/Fist/regtest-3/nh3_dist_npt.inp +++ b/tests/Fist/regtest-3/nh3_dist_npt.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-3/silicon_cluster.inp b/tests/Fist/regtest-3/silicon_cluster.inp index 1a936dd4f8..cba422e212 100644 --- a/tests/Fist/regtest-3/silicon_cluster.inp +++ b/tests/Fist/regtest-3/silicon_cluster.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_2.inp b/tests/Fist/regtest-3/silicon_cluster_2.inp index ba132c05bb..4eab8d3db8 100644 --- a/tests/Fist/regtest-3/silicon_cluster_2.inp +++ b/tests/Fist/regtest-3/silicon_cluster_2.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_3.inp b/tests/Fist/regtest-3/silicon_cluster_3.inp index 91a6ef1322..fc06454030 100644 --- a/tests/Fist/regtest-3/silicon_cluster_3.inp +++ b/tests/Fist/regtest-3/silicon_cluster_3.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_4.inp b/tests/Fist/regtest-3/silicon_cluster_4.inp index 228ee353f7..ee95486a84 100644 --- a/tests/Fist/regtest-3/silicon_cluster_4.inp +++ b/tests/Fist/regtest-3/silicon_cluster_4.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_5.inp b/tests/Fist/regtest-3/silicon_cluster_5.inp index bcfd387772..fb136801e4 100644 --- a/tests/Fist/regtest-3/silicon_cluster_5.inp +++ b/tests/Fist/regtest-3/silicon_cluster_5.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_6.inp b/tests/Fist/regtest-3/silicon_cluster_6.inp index 575490466c..51325d731e 100644 --- a/tests/Fist/regtest-3/silicon_cluster_6.inp +++ b/tests/Fist/regtest-3/silicon_cluster_6.inp @@ -62,7 +62,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/water_2_TS.inp b/tests/Fist/regtest-3/water_2_TS.inp index 4e4cc3442f..cf941cb54c 100644 --- a/tests/Fist/regtest-3/water_2_TS.inp +++ b/tests/Fist/regtest-3/water_2_TS.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz diff --git a/tests/Fist/regtest-3/water_2_TS_CG.inp b/tests/Fist/regtest-3/water_2_TS_CG.inp index 9dd5971dc4..3e685bf2c2 100644 --- a/tests/Fist/regtest-3/water_2_TS_CG.inp +++ b/tests/Fist/regtest-3/water_2_TS_CG.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz diff --git a/tests/Fist/regtest-4/H2O-1.inp b/tests/Fist/regtest-4/H2O-1.inp index 9ecb7dda4b..db88ab0503 100644 --- a/tests/Fist/regtest-4/H2O-1.inp +++ b/tests/Fist/regtest-4/H2O-1.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-mul0.inp b/tests/Fist/regtest-4/H2O-2-mul0.inp index e08a9c4fd4..98a520cbd9 100644 --- a/tests/Fist/regtest-4/H2O-2-mul0.inp +++ b/tests/Fist/regtest-4/H2O-2-mul0.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-multi-pw.inp b/tests/Fist/regtest-4/H2O-2-multi-pw.inp index 3c2832f446..153e482e6b 100644 --- a/tests/Fist/regtest-4/H2O-2-multi-pw.inp +++ b/tests/Fist/regtest-4/H2O-2-multi-pw.inp @@ -62,7 +62,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-multi.inp b/tests/Fist/regtest-4/H2O-2-multi.inp index 1bfb0a8224..cb1204c733 100644 --- a/tests/Fist/regtest-4/H2O-2-multi.inp +++ b/tests/Fist/regtest-4/H2O-2-multi.inp @@ -60,7 +60,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-ovwr.inp b/tests/Fist/regtest-4/H2O-2-ovwr.inp index b3450ddd0e..ce2febac01 100644 --- a/tests/Fist/regtest-4/H2O-2-ovwr.inp +++ b/tests/Fist/regtest-4/H2O-2-ovwr.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp index c601ece92c..c5fd8de22f 100644 --- a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp +++ b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 3.0022081834098319E+01 -9.9879033506533510E+00 1.6543110035388246E+01 H2O diff --git a/tests/Fist/regtest-4/H2O-restraint.inp b/tests/Fist/regtest-4/H2O-restraint.inp index ec018c7c24..807d250816 100644 --- a/tests/Fist/regtest-4/H2O-restraint.inp +++ b/tests/Fist/regtest-4/H2O-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_2.inp b/tests/Fist/regtest-4/H2O-restraint_2.inp index b1a9eb3029..ba1b725ac1 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_2r.inp b/tests/Fist/regtest-4/H2O-restraint_2r.inp index 2817d529b5..78f0797eae 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2r.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2r.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_3x3.inp b/tests/Fist/regtest-4/H2O-restraint_3x3.inp index a2d6245acd..9c56e34848 100644 --- a/tests/Fist/regtest-4/H2O-restraint_3x3.inp +++ b/tests/Fist/regtest-4/H2O-restraint_3x3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/acn.inp b/tests/Fist/regtest-4/acn.inp index 7e27130a10..8e0cf2334b 100644 --- a/tests/Fist/regtest-4/acn.inp +++ b/tests/Fist/regtest-4/acn.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-4/acn_respa.inp b/tests/Fist/regtest-4/acn_respa.inp index 1b12f2af58..1bd1444fca 100644 --- a/tests/Fist/regtest-4/acn_respa.inp +++ b/tests/Fist/regtest-4/acn_respa.inp @@ -69,7 +69,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-4/cycbut.inp b/tests/Fist/regtest-4/cycbut.inp index 73a2ad21a4..ecce33cdd6 100644 --- a/tests/Fist/regtest-4/cycbut.inp +++ b/tests/Fist/regtest-4/cycbut.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &COORD C3 3.4814498716 1.3964053248 0.0145450746 diff --git a/tests/Fist/regtest-4/cyhex.inp b/tests/Fist/regtest-4/cyhex.inp index b8b2ab5b56..da4e360a34 100644 --- a/tests/Fist/regtest-4/cyhex.inp +++ b/tests/Fist/regtest-4/cyhex.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-4/ethene-ck-restraint.inp b/tests/Fist/regtest-4/ethene-ck-restraint.inp index edcd888f49..ab7f2d9c79 100644 --- a/tests/Fist/regtest-4/ethene-ck-restraint.inp +++ b/tests/Fist/regtest-4/ethene-ck-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-no-restraint.inp b/tests/Fist/regtest-4/ethene-no-restraint.inp index 34709d9fbc..5f78b2034a 100644 --- a/tests/Fist/regtest-4/ethene-no-restraint.inp +++ b/tests/Fist/regtest-4/ethene-no-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-restraint.inp b/tests/Fist/regtest-4/ethene-restraint.inp index ddc689deba..79b21e4fe5 100644 --- a/tests/Fist/regtest-4/ethene-restraint.inp +++ b/tests/Fist/regtest-4/ethene-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-restraint2.inp b/tests/Fist/regtest-4/ethene-restraint2.inp index 739023026a..73706a5ca3 100644 --- a/tests/Fist/regtest-4/ethene-restraint2.inp +++ b/tests/Fist/regtest-4/ethene-restraint2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv0.inp b/tests/Fist/regtest-4/ethene_colv0.inp index 699bb1f8d5..628927bab4 100644 --- a/tests/Fist/regtest-4/ethene_colv0.inp +++ b/tests/Fist/regtest-4/ethene_colv0.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1.inp b/tests/Fist/regtest-4/ethene_colv1.inp index 64923d9eb6..5cd38b829e 100644 --- a/tests/Fist/regtest-4/ethene_colv1.inp +++ b/tests/Fist/regtest-4/ethene_colv1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1_growth.inp b/tests/Fist/regtest-4/ethene_colv1_growth.inp index 75ecf61107..512e283b9b 100644 --- a/tests/Fist/regtest-4/ethene_colv1_growth.inp +++ b/tests/Fist/regtest-4/ethene_colv1_growth.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1_npt.inp b/tests/Fist/regtest-4/ethene_colv1_npt.inp index b775dd2c71..52e0bfbea7 100644 --- a/tests/Fist/regtest-4/ethene_colv1_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv1_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv2.inp b/tests/Fist/regtest-4/ethene_colv2.inp index 3fc8ca9734..65b9ce5670 100644 --- a/tests/Fist/regtest-4/ethene_colv2.inp +++ b/tests/Fist/regtest-4/ethene_colv2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv2_npt.inp b/tests/Fist/regtest-4/ethene_colv2_npt.inp index ef877b0adb..4ec3233740 100644 --- a/tests/Fist/regtest-4/ethene_colv2_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv2_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/gly_amber.inp b/tests/Fist/regtest-4/gly_amber.inp index 42c2aafbe1..1154536e8b 100644 --- a/tests/Fist/regtest-4/gly_amber.inp +++ b/tests/Fist/regtest-4/gly_amber.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/gly.psf diff --git a/tests/Fist/regtest-4/h2o2_amber.inp b/tests/Fist/regtest-4/h2o2_amber.inp index 0ffe79769f..6866a6b8ab 100644 --- a/tests/Fist/regtest-4/h2o2_amber.inp +++ b/tests/Fist/regtest-4/h2o2_amber.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/h2o2_amber.psf diff --git a/tests/Fist/regtest-4/loop.inp b/tests/Fist/regtest-4/loop.inp index bbbe1be94a..6811fa43f2 100644 --- a/tests/Fist/regtest-4/loop.inp +++ b/tests/Fist/regtest-4/loop.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-4/mol_amber.inp b/tests/Fist/regtest-4/mol_amber.inp index 2924a54be1..a5782bdf84 100644 --- a/tests/Fist/regtest-4/mol_amber.inp +++ b/tests/Fist/regtest-4/mol_amber.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/mol.psf diff --git a/tests/Fist/regtest-4/nh3-meta-1.inp b/tests/Fist/regtest-4/nh3-meta-1.inp index e25ea2ea0c..031c8a02e0 100644 --- a/tests/Fist/regtest-4/nh3-meta-1.inp +++ b/tests/Fist/regtest-4/nh3-meta-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-2.inp b/tests/Fist/regtest-4/nh3-meta-2.inp index 584d4e56fe..9765b3da52 100644 --- a/tests/Fist/regtest-4/nh3-meta-2.inp +++ b/tests/Fist/regtest-4/nh3-meta-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-ref.inp b/tests/Fist/regtest-4/nh3-meta-ref.inp index d72a954f6a..e9b32ba55f 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-ref2.inp b/tests/Fist/regtest-4/nh3-meta-ref2.inp index d94e2c6a13..dc8491b9c2 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref2.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1.inp b/tests/Fist/regtest-4/nh3-meta-walks_1.inp index 8441f31b82..1f14b8ff44 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp index 6a0b8b24e0..743d2b1b73 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2.inp b/tests/Fist/regtest-4/nh3-meta-walks_2.inp index 41d83e8efd..45d647ce88 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp index c0fd976c7e..335d49436f 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp index c3bce590fb..90e893eec1 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd.inp b/tests/Fist/regtest-4/nh3-restraint-fixd.inp index 2faf6f5f3d..d225759384 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3-restraint4x6.inp b/tests/Fist/regtest-4/nh3-restraint4x6.inp index 3d99eb6e1c..a7b926d895 100644 --- a/tests/Fist/regtest-4/nh3-restraint4x6.inp +++ b/tests/Fist/regtest-4/nh3-restraint4x6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_bfgs.inp b/tests/Fist/regtest-4/nh3_bfgs.inp index 9ad1567ff9..14bf00cd0b 100644 --- a/tests/Fist/regtest-4/nh3_bfgs.inp +++ b/tests/Fist/regtest-4/nh3_bfgs.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_bfgs_r.inp b/tests/Fist/regtest-4/nh3_bfgs_r.inp index 186f02f865..2e8a9aa074 100644 --- a/tests/Fist/regtest-4/nh3_bfgs_r.inp +++ b/tests/Fist/regtest-4/nh3_bfgs_r.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp index 30c3489017..85ad0622f7 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp index 08cdf06655..8fd076877a 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb diff --git a/tests/Fist/regtest-4/pentadiene.inp b/tests/Fist/regtest-4/pentadiene.inp index 9dd3786bd8..a500e10b0e 100644 --- a/tests/Fist/regtest-4/pentadiene.inp +++ b/tests/Fist/regtest-4/pentadiene.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp index d2c32f38fa..9a5a210243 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT.inp b/tests/Fist/regtest-5/H2O-1-GENPOT.inp index 0919a71066..02e1ce1812 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-5/H2OFe-5_75-2.inp b/tests/Fist/regtest-5/H2OFe-5_75-2.inp index 82185b08ee..567792551f 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-2.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-2.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-5/H2OFe-5_75.inp b/tests/Fist/regtest-5/H2OFe-5_75.inp index 29dd889d1c..9cc73854b2 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-5/I3.inp b/tests/Fist/regtest-5/I3.inp index 77a0dcfefa..5749c24e42 100644 --- a/tests/Fist/regtest-5/I3.inp +++ b/tests/Fist/regtest-5/I3.inp @@ -68,7 +68,6 @@ &END &CELL ABC 15.74 15.74 15.74 - UNIT ANGSTROM &END CELL &COORD YC -8.7493523756 7.5049012562 13.5451065302 ACN diff --git a/tests/Fist/regtest-5/JAC.inp b/tests/Fist/regtest-5/JAC.inp index 5eb241ed1c..4a6b1f94b2 100644 --- a/tests/Fist/regtest-5/JAC.inp +++ b/tests/Fist/regtest-5/JAC.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-5/JAC_gen.inp b/tests/Fist/regtest-5/JAC_gen.inp index cca29bfaac..ea553014e6 100644 --- a/tests/Fist/regtest-5/JAC_gen.inp +++ b/tests/Fist/regtest-5/JAC_gen.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/JAC_us.inp b/tests/Fist/regtest-5/JAC_us.inp index 7f3c77dc0d..cfdb7479d1 100644 --- a/tests/Fist/regtest-5/JAC_us.inp +++ b/tests/Fist/regtest-5/JAC_us.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-5/N3dye_geoopt.inp b/tests/Fist/regtest-5/N3dye_geoopt.inp index 1524184449..7d24612611 100644 --- a/tests/Fist/regtest-5/N3dye_geoopt.inp +++ b/tests/Fist/regtest-5/N3dye_geoopt.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_bfgs.inp b/tests/Fist/regtest-5/N3dye_vib_bfgs.inp index b94ec4f4ec..42cb5c36e5 100644 --- a/tests/Fist/regtest-5/N3dye_vib_bfgs.inp +++ b/tests/Fist/regtest-5/N3dye_vib_bfgs.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp b/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp index c0b66812a7..daf0fc9693 100644 --- a/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp +++ b/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp b/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp index b17f98fc0f..db5e6406e3 100644 --- a/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp +++ b/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp index 5717227b5b..35a3cbab6f 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp index 3b3bf37118..4328badcef 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp index b612d275eb..32cb2ea753 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp index c463653fe1..c72562a626 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/acn-2.inp b/tests/Fist/regtest-5/acn-2.inp index dcf5f96f23..41f6bf62c4 100644 --- a/tests/Fist/regtest-5/acn-2.inp +++ b/tests/Fist/regtest-5/acn-2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-5/arginine.inp b/tests/Fist/regtest-5/arginine.inp index 00abfd84ba..a52c0d6fba 100644 --- a/tests/Fist/regtest-5/arginine.inp +++ b/tests/Fist/regtest-5/arginine.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/arginine0.inp b/tests/Fist/regtest-5/arginine0.inp index 948930581d..001cb7ab9a 100644 --- a/tests/Fist/regtest-5/arginine0.inp +++ b/tests/Fist/regtest-5/arginine0.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/arginine_crossC.inp b/tests/Fist/regtest-5/arginine_crossC.inp index b0b0ae1f3f..ad5cbcd882 100644 --- a/tests/Fist/regtest-5/arginine_crossC.inp +++ b/tests/Fist/regtest-5/arginine_crossC.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/argon_GENPOT.inp b/tests/Fist/regtest-5/argon_GENPOT.inp index 9fcab96d29..81dd0018fb 100644 --- a/tests/Fist/regtest-5/argon_GENPOT.inp +++ b/tests/Fist/regtest-5/argon_GENPOT.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp index e8d2ffde8c..f714fe932c 100644 --- a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp +++ b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 15.2368 15.2368 15.2368 - UNIT ANGSTROM &END CELL &COORD Ar -7.6184000969 -7.6184000969 -7.6184000969 diff --git a/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp b/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp index 179a49e15a..b2f062004c 100644 --- a/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp +++ b/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-5/liquid.inp b/tests/Fist/regtest-5/liquid.inp index dc52ed4a2e..c2a5e3f10e 100644 --- a/tests/Fist/regtest-5/liquid.inp +++ b/tests/Fist/regtest-5/liquid.inp @@ -120,7 +120,6 @@ CHARGE -1.04121 &SUBSYS &CELL ABC 22.692 10.2269983 39.0000 - UNIT ANGSTROM &END CELL &COORD TI 1.1138597647768274E+01 -9.8783149483521016E-01 -1.0398898194631020E-01 t1 diff --git a/tests/Fist/regtest-5/phenobenz.inp b/tests/Fist/regtest-5/phenobenz.inp index a8aa8a2645..a5fb2f0e11 100644 --- a/tests/Fist/regtest-5/phenobenz.inp +++ b/tests/Fist/regtest-5/phenobenz.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD H 0.000 -2.462 4.000 X diff --git a/tests/Fist/regtest-5/wat125.inp b/tests/Fist/regtest-5/wat125.inp index 6ceb2ee003..956a286aee 100644 --- a/tests/Fist/regtest-5/wat125.inp +++ b/tests/Fist/regtest-5/wat125.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/wat125.xyz diff --git a/tests/Fist/regtest-5/wat_freq.inp b/tests/Fist/regtest-5/wat_freq.inp index c97e464aaa..15badbea7a 100644 --- a/tests/Fist/regtest-5/wat_freq.inp +++ b/tests/Fist/regtest-5/wat_freq.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_freq_freeze.inp b/tests/Fist/regtest-5/wat_freq_freeze.inp index 1f72e75191..2adca73a9d 100644 --- a/tests/Fist/regtest-5/wat_freq_freeze.inp +++ b/tests/Fist/regtest-5/wat_freq_freeze.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_freq_norot.inp b/tests/Fist/regtest-5/wat_freq_norot.inp index d39d7246e3..2f25ba9dd7 100644 --- a/tests/Fist/regtest-5/wat_freq_norot.inp +++ b/tests/Fist/regtest-5/wat_freq_norot.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_mode_sel.inp b/tests/Fist/regtest-5/wat_mode_sel.inp index 95fac21e53..c219cf956b 100644 --- a/tests/Fist/regtest-5/wat_mode_sel.inp +++ b/tests/Fist/regtest-5/wat_mode_sel.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_mode_sel_range.inp b/tests/Fist/regtest-5/wat_mode_sel_range.inp index dab6edd4cb..e90da3b944 100644 --- a/tests/Fist/regtest-5/wat_mode_sel_range.inp +++ b/tests/Fist/regtest-5/wat_mode_sel_range.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/water_reord.inp b/tests/Fist/regtest-5/water_reord.inp index 722832606b..e60359b723 100644 --- a/tests/Fist/regtest-5/water_reord.inp +++ b/tests/Fist/regtest-5/water_reord.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2s.pdb diff --git a/tests/Fist/regtest-6/C_tersoff.inp b/tests/Fist/regtest-6/C_tersoff.inp index b32bb9f085..f3d09b78ba 100644 --- a/tests/Fist/regtest-6/C_tersoff.inp +++ b/tests/Fist/regtest-6/C_tersoff.inp @@ -95,7 +95,6 @@ &SUBSYS &CELL ABC 20.10000 12.75000 12.30000 - UNIT ANGSTROM &END CELL &COORD C 5.02200 -0.70900 -3.68400 diff --git a/tests/Fist/regtest-6/H2O-32_PME_distr.inp b/tests/Fist/regtest-6/H2O-32_PME_distr.inp index d183758453..daf0543866 100644 --- a/tests/Fist/regtest-6/H2O-32_PME_distr.inp +++ b/tests/Fist/regtest-6/H2O-32_PME_distr.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-6/JAC_distr.inp b/tests/Fist/regtest-6/JAC_distr.inp index d17de6c3fb..f2d4273c2c 100644 --- a/tests/Fist/regtest-6/JAC_distr.inp +++ b/tests/Fist/regtest-6/JAC_distr.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-6/NaCl_fe.inp b/tests/Fist/regtest-6/NaCl_fe.inp index aaa38da045..4742e200e8 100644 --- a/tests/Fist/regtest-6/NaCl_fe.inp +++ b/tests/Fist/regtest-6/NaCl_fe.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 28.912 29.461 29.496 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NaCl_wat.pdb diff --git a/tests/Fist/regtest-6/Si_tersoff.inp b/tests/Fist/regtest-6/Si_tersoff.inp index 751534fdbd..369c408355 100644 --- a/tests/Fist/regtest-6/Si_tersoff.inp +++ b/tests/Fist/regtest-6/Si_tersoff.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0 0 0 diff --git a/tests/Fist/regtest-6/Si_tersoff_2.inp b/tests/Fist/regtest-6/Si_tersoff_2.inp index fc317c3be5..294546f689 100644 --- a/tests/Fist/regtest-6/Si_tersoff_2.inp +++ b/tests/Fist/regtest-6/Si_tersoff_2.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0.1000 0.0200 0.0800 diff --git a/tests/Fist/regtest-6/Si_tersoff_3.inp b/tests/Fist/regtest-6/Si_tersoff_3.inp index c12b958aaf..285d2c3794 100644 --- a/tests/Fist/regtest-6/Si_tersoff_3.inp +++ b/tests/Fist/regtest-6/Si_tersoff_3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 21.7236 21.7236 21.7236 - UNIT ANGSTROM &END CELL &COORD SI 0.000000 0.000000 0.000000 diff --git a/tests/Fist/regtest-6/Si_tersoff_rcut.inp b/tests/Fist/regtest-6/Si_tersoff_rcut.inp index 8d69f69b97..4812c318a3 100644 --- a/tests/Fist/regtest-6/Si_tersoff_rcut.inp +++ b/tests/Fist/regtest-6/Si_tersoff_rcut.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0 0 0 diff --git a/tests/Fist/regtest-6/argon_ext.inp b/tests/Fist/regtest-6/argon_ext.inp index 8286708cf0..0943f9f8b2 100644 --- a/tests/Fist/regtest-6/argon_ext.inp +++ b/tests/Fist/regtest-6/argon_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-6/cf_genpot.inp b/tests/Fist/regtest-6/cf_genpot.inp index 65cdb51428..ff72a14cc9 100644 --- a/tests/Fist/regtest-6/cf_genpot.inp +++ b/tests/Fist/regtest-6/cf_genpot.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD O 0.836735 0.866553 0.738297 diff --git a/tests/Fist/regtest-6/cf_genpot_debug.inp b/tests/Fist/regtest-6/cf_genpot_debug.inp index 788a4d2eee..80f481f5b9 100644 --- a/tests/Fist/regtest-6/cf_genpot_debug.inp +++ b/tests/Fist/regtest-6/cf_genpot_debug.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD O 0.836735 0.866553 0.738297 diff --git a/tests/Fist/regtest-6/cubane_0.inp b/tests/Fist/regtest-6/cubane_0.inp index 0e1289704b..734ae5757e 100644 --- a/tests/Fist/regtest-6/cubane_0.inp +++ b/tests/Fist/regtest-6/cubane_0.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/cubane.psf diff --git a/tests/Fist/regtest-6/cubane_15.inp b/tests/Fist/regtest-6/cubane_15.inp index 8fb3e8eb02..0056622875 100644 --- a/tests/Fist/regtest-6/cubane_15.inp +++ b/tests/Fist/regtest-6/cubane_15.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/cubane.psf diff --git a/tests/Fist/regtest-6/ethene_colv1_g.inp b/tests/Fist/regtest-6/ethene_colv1_g.inp index b3ccbf37eb..8c661e5104 100644 --- a/tests/Fist/regtest-6/ethene_colv1_g.inp +++ b/tests/Fist/regtest-6/ethene_colv1_g.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-6/ethene_colv2_g.inp b/tests/Fist/regtest-6/ethene_colv2_g.inp index faef63942f..e28f79b6a0 100644 --- a/tests/Fist/regtest-6/ethene_colv2_g.inp +++ b/tests/Fist/regtest-6/ethene_colv2_g.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-6/extern_pot-test-01.inp b/tests/Fist/regtest-6/extern_pot-test-01.inp index 0c2ce713b8..7425b7da36 100644 --- a/tests/Fist/regtest-6/extern_pot-test-01.inp +++ b/tests/Fist/regtest-6/extern_pot-test-01.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/extern_pot-test-02.inp b/tests/Fist/regtest-6/extern_pot-test-02.inp index c09e9b850b..4ab9661012 100644 --- a/tests/Fist/regtest-6/extern_pot-test-02.inp +++ b/tests/Fist/regtest-6/extern_pot-test-02.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/extern_pot-test-03.inp b/tests/Fist/regtest-6/extern_pot-test-03.inp index 00331eb386..fb605fed53 100644 --- a/tests/Fist/regtest-6/extern_pot-test-03.inp +++ b/tests/Fist/regtest-6/extern_pot-test-03.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/nh3-meta-1_g.inp b/tests/Fist/regtest-6/nh3-meta-1_g.inp index 188b9a888c..de700dc9cd 100644 --- a/tests/Fist/regtest-6/nh3-meta-1_g.inp +++ b/tests/Fist/regtest-6/nh3-meta-1_g.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp index 15ce03186e..c69626076d 100644 --- a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp +++ b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp @@ -64,7 +64,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-6/water_3_ddist.inp b/tests/Fist/regtest-6/water_3_ddist.inp index d8381a50e6..5f52382d02 100644 --- a/tests/Fist/regtest-6/water_3_ddist.inp +++ b/tests/Fist/regtest-6/water_3_ddist.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE_FUNCTION diff --git a/tests/Fist/regtest-6/water_3_ddist_g.inp b/tests/Fist/regtest-6/water_3_ddist_g.inp index 0b8f90d7af..347fc88827 100644 --- a/tests/Fist/regtest-6/water_3_ddist_g.inp +++ b/tests/Fist/regtest-6/water_3_ddist_g.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE_FUNCTION diff --git a/tests/Fist/regtest-6/water_3_dist_centers.inp b/tests/Fist/regtest-6/water_3_dist_centers.inp index 0cdc97cae2..f882733c6a 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_centers2.inp b/tests/Fist/regtest-6/water_3_dist_centers2.inp index d70818a905..102d28b89c 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers2.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_centers3.inp b/tests/Fist/regtest-6/water_3_dist_centers3.inp index 70e6288dc0..c2c45b7639 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers3.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_g.inp b/tests/Fist/regtest-6/water_3_dist_g.inp index 8e5eeb723e..0ac37194cd 100644 --- a/tests/Fist/regtest-6/water_3_dist_g.inp +++ b/tests/Fist/regtest-6/water_3_dist_g.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_xyz.inp b/tests/Fist/regtest-6/water_3_dist_xyz.inp index cea42e59f7..1b3c3d9843 100644 --- a/tests/Fist/regtest-6/water_3_dist_xyz.inp +++ b/tests/Fist/regtest-6/water_3_dist_xyz.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-7/uo2_nvt-1.inp b/tests/Fist/regtest-7/uo2_nvt-1.inp index 42bef62a2c..54195d1252 100644 --- a/tests/Fist/regtest-7/uo2_nvt-1.inp +++ b/tests/Fist/regtest-7/uo2_nvt-1.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 5.468 5.468 5.468 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_1x1x1.psf diff --git a/tests/Fist/regtest-7/uo2_nvt.inp b/tests/Fist/regtest-7/uo2_nvt.inp index 329bb20877..33fdec39a6 100644 --- a/tests/Fist/regtest-7/uo2_nvt.inp +++ b/tests/Fist/regtest-7/uo2_nvt.inp @@ -70,7 +70,6 @@ &SUBSYS &CELL ABC 5.468 5.468 5.468 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_1x1x1.psf diff --git a/tests/Fist/regtest-7/uo2_nvt_0.inp b/tests/Fist/regtest-7/uo2_nvt_0.inp index 4143e74a2c..e308e01cc6 100644 --- a/tests/Fist/regtest-7/uo2_nvt_0.inp +++ b/tests/Fist/regtest-7/uo2_nvt_0.inp @@ -70,7 +70,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD U 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_1.inp b/tests/Fist/regtest-7/uo2_nvt_1.inp index 6de0f7abf9..86acb6bca8 100644 --- a/tests/Fist/regtest-7/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7/uo2_nvt_1.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_2.inp b/tests/Fist/regtest-7/uo2_nvt_2.inp index 85b96f1ec7..ac2ccd21cf 100644 --- a/tests/Fist/regtest-7/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7/uo2_nvt_2.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_3.inp b/tests/Fist/regtest-7/uo2_nvt_3.inp index a44d16a8cc..a4357fd3d6 100644 --- a/tests/Fist/regtest-7/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7/uo2_nvt_3.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_4.inp b/tests/Fist/regtest-7/uo2_nvt_4.inp index 224e943687..ac0829903e 100644 --- a/tests/Fist/regtest-7/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7/uo2_nvt_4.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_shell_npe_1.inp b/tests/Fist/regtest-7/uo2_shell_npe_1.inp index 31550c0008..7e4fa91398 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_1.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_1.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_2.inp b/tests/Fist/regtest-7/uo2_shell_npe_2.inp index 2ec288962d..ced66bc557 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_2res.inp b/tests/Fist/regtest-7/uo2_shell_npe_2res.inp index 8c1ce84259..5bb2e9730e 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_2res.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_2res.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_3.inp b/tests/Fist/regtest-7/uo2_shell_npe_3.inp index 61a14082f3..410757d287 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_3.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_3.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_4.inp b/tests/Fist/regtest-7/uo2_shell_npe_4.inp index b362ba86ea..b0415bac47 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_4.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_4.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_5.inp b/tests/Fist/regtest-7/uo2_shell_npe_5.inp index 4d1220954c..7e598146a6 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_5.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_5.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_6.inp b/tests/Fist/regtest-7/uo2_shell_npe_6.inp index 85ffc5ec5c..9b71ff4fdc 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_6.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_6.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt300.inp b/tests/Fist/regtest-7/uo2_shell_npt300.inp index e69856293c..957c4f14b0 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt300.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt300.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp b/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp index 8471edefd1..c0ee3276a6 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_msd.inp b/tests/Fist/regtest-7/uo2_shell_npt_msd.inp index 53cf9d60cd..b9475555b4 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_msd.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_msd.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp b/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp index 50607d0494..136fc42451 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp b/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp index a4b9e26020..cdcb1a75c4 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npti.inp b/tests/Fist/regtest-7/uo2_shell_npti.inp index a1b21fc102..4ef5fbc708 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npti_b.inp b/tests/Fist/regtest-7/uo2_shell_npti_b.inp index dffd83bbb2..c5b2bdd725 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti_b.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve.inp b/tests/Fist/regtest-7/uo2_shell_nve.inp index 9655c4fae1..78fa89fcf7 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp b/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp index fe3aba197a..b95d71da0e 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_r.inp b/tests/Fist/regtest-7/uo2_shell_nve_r.inp index 229f8adee6..8d15b8a60b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp b/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp index 498abd9632..8eb568c2de 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp b/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp index 5840e539c7..6b571a8869 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp b/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp index 3482307645..d2530ae313 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt.inp b/tests/Fist/regtest-7/uo2_shell_nvt.inp index ed897e3933..5d8ee56c67 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp index 04e8db957b..ddef0d3bd8 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp index c5e6cb39c7..2e6cb626e1 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp index a9febba41b..3be6bd2a66 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp index 8443400cf8..61d672cb62 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp index 4bae30efa2..e3101ca83b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp index 3c3dc3a1e1..38e267663b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp index 557a5edb3d..23897c5955 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp index d2bd7b2ad4..e5d825b6ef 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp index 7958063adc..a9af6365c8 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp index 7cd8068b71..d203ac6e31 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp index 7795284122..00d0a297a9 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp b/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp index 7fcdb4a51f..57468af8f3 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp b/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp index 5778970e28..1adb2cb625 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-8/G87.inp b/tests/Fist/regtest-8/G87.inp index ff2a5c541f..40e87ae2f0 100644 --- a/tests/Fist/regtest-8/G87.inp +++ b/tests/Fist/regtest-8/G87.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G87_2.inp b/tests/Fist/regtest-8/G87_2.inp index f480426f2e..4c2a1cb529 100644 --- a/tests/Fist/regtest-8/G87_2.inp +++ b/tests/Fist/regtest-8/G87_2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G96.inp b/tests/Fist/regtest-8/G96.inp index 435e02c5e5..c2fb1ff0fd 100644 --- a/tests/Fist/regtest-8/G96.inp +++ b/tests/Fist/regtest-8/G96.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G96_ei_scale.inp b/tests/Fist/regtest-8/G96_ei_scale.inp index a56a88d0cd..fb481e57dc 100644 --- a/tests/Fist/regtest-8/G96_ei_scale.inp +++ b/tests/Fist/regtest-8/G96_ei_scale.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/water.inp b/tests/Fist/regtest-8/water.inp index 6e3a005f2b..be6d4452ad 100644 --- a/tests/Fist/regtest-8/water.inp +++ b/tests/Fist/regtest-8/water.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE water.gtop diff --git a/tests/Fist/regtest-8/water_2.inp b/tests/Fist/regtest-8/water_2.inp index 693597b794..dd1c2ccbb7 100644 --- a/tests/Fist/regtest-8/water_2.inp +++ b/tests/Fist/regtest-8/water_2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE water.gtop diff --git a/tests/Fist/regtest-8/water_vel.inp b/tests/Fist/regtest-8/water_vel.inp index 9eaa33ad84..6db063f12a 100644 --- a/tests/Fist/regtest-8/water_vel.inp +++ b/tests/Fist/regtest-8/water_vel.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY USE_G96_VELOCITY diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp index 82921a8af5..0e9c95e0e1 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp index c5a2c90534..212609afb5 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp index 2ef02ab5ea..586b3e03fa 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp index 25c2fbe40c..5f0178f6c8 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp index 7909e45445..1fbed5dc94 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp index 71db3adbc9..d606873d71 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp index 0047724512..9a54f2cde3 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp index 62d6f2827a..153dfc472d 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp index 41be0d5d5f..5a2e1a19ce 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp index a8a73ccdfd..fe6c2e894c 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp index 471ad4ef2b..04c3ff3409 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp index bb4567ffc9..4b64ee0730 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp index 3ca56d9588..37984157c9 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/1atom_multipole.inp b/tests/Fist/regtest/1atom_multipole.inp index af44db3dd7..e46411c997 100644 --- a/tests/Fist/regtest/1atom_multipole.inp +++ b/tests/Fist/regtest/1atom_multipole.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 20. 20. 20. - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 0.000 diff --git a/tests/Fist/regtest/H+.inp b/tests/Fist/regtest/H+.inp index c8ecac1a60..9aacef6994 100644 --- a/tests/Fist/regtest/H+.inp +++ b/tests/Fist/regtest/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest/Si_1000.inp b/tests/Fist/regtest/Si_1000.inp index 763d3365aa..1763d3ff30 100644 --- a/tests/Fist/regtest/Si_1000.inp +++ b/tests/Fist/regtest/Si_1000.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 27.1550 27.1550 27.1550 - UNIT ANGSTROM &END CELL &COORD Si 0.000000 0.000000 0.000000 diff --git a/tests/Fist/regtest/TNF2.inp b/tests/Fist/regtest/TNF2.inp index 2e86cc7bb7..ab98fc1267 100644 --- a/tests/Fist/regtest/TNF2.inp +++ b/tests/Fist/regtest/TNF2.inp @@ -228,7 +228,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest/argon.inp b/tests/Fist/regtest/argon.inp index 03fb14957f..6743eeed4f 100644 --- a/tests/Fist/regtest/argon.inp +++ b/tests/Fist/regtest/argon.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest/argon_msst.inp b/tests/Fist/regtest/argon_msst.inp index b202702f2e..309121513b 100644 --- a/tests/Fist/regtest/argon_msst.inp +++ b/tests/Fist/regtest/argon_msst.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest/argon_msst_damped.inp b/tests/Fist/regtest/argon_msst_damped.inp index 999413cdfe..483fa5218a 100644 --- a/tests/Fist/regtest/argon_msst_damped.inp +++ b/tests/Fist/regtest/argon_msst_damped.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest/argon_npt.inp b/tests/Fist/regtest/argon_npt.inp index 198105d0a1..22e8923da1 100644 --- a/tests/Fist/regtest/argon_npt.inp +++ b/tests/Fist/regtest/argon_npt.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest/butane.inp b/tests/Fist/regtest/butane.inp index 24e53585a2..cd1df336c5 100644 --- a/tests/Fist/regtest/butane.inp +++ b/tests/Fist/regtest/butane.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala.inp b/tests/Fist/regtest/deca_ala.inp index 75d4279262..6948669e9c 100644 --- a/tests/Fist/regtest/deca_ala.inp +++ b/tests/Fist/regtest/deca_ala.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2.inp b/tests/Fist/regtest/deca_ala2.inp index a15b6b8c43..e3e0d95cb9 100644 --- a/tests/Fist/regtest/deca_ala2.inp +++ b/tests/Fist/regtest/deca_ala2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2_xyz.inp b/tests/Fist/regtest/deca_ala2_xyz.inp index aa4c2a050d..af3b7a7149 100644 --- a/tests/Fist/regtest/deca_ala2_xyz.inp +++ b/tests/Fist/regtest/deca_ala2_xyz.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp index d70974ad13..cb8dfab95c 100644 --- a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp +++ b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala3.inp b/tests/Fist/regtest/deca_ala3.inp index 8c37651948..c4a6442d31 100644 --- a/tests/Fist/regtest/deca_ala3.inp +++ b/tests/Fist/regtest/deca_ala3.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala4.inp b/tests/Fist/regtest/deca_ala4.inp index ebe7f1f462..10343e944a 100644 --- a/tests/Fist/regtest/deca_ala4.inp +++ b/tests/Fist/regtest/deca_ala4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala5.inp b/tests/Fist/regtest/deca_ala5.inp index 1770b5f1f0..484b3c3825 100644 --- a/tests/Fist/regtest/deca_ala5.inp +++ b/tests/Fist/regtest/deca_ala5.inp @@ -18,7 +18,6 @@ &CELL CELL_FILE_NAME cell-deca_ala CELL_FILE_FORMAT CP2K - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_avg2.inp b/tests/Fist/regtest/deca_ala_avg2.inp index 6e2084fb59..3e4c48c7c9 100644 --- a/tests/Fist/regtest/deca_ala_avg2.inp +++ b/tests/Fist/regtest/deca_ala_avg2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_intern.inp b/tests/Fist/regtest/deca_ala_intern.inp index b27eca9eef..bae8fe7f7c 100644 --- a/tests/Fist/regtest/deca_ala_intern.inp +++ b/tests/Fist/regtest/deca_ala_intern.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_noavg.inp b/tests/Fist/regtest/deca_ala_noavg.inp index 3ee9036ef7..d9841f86f6 100644 --- a/tests/Fist/regtest/deca_ala_noavg.inp +++ b/tests/Fist/regtest/deca_ala_noavg.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj.inp b/tests/Fist/regtest/deca_ala_reftraj.inp index b95ea85562..9a282a2663 100644 --- a/tests/Fist/regtest/deca_ala_reftraj.inp +++ b/tests/Fist/regtest/deca_ala_reftraj.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj2.inp b/tests/Fist/regtest/deca_ala_reftraj2.inp index 7954303ad1..88c11c6458 100644 --- a/tests/Fist/regtest/deca_ala_reftraj2.inp +++ b/tests/Fist/regtest/deca_ala_reftraj2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj3.inp b/tests/Fist/regtest/deca_ala_reftraj3.inp index 5093cd56b1..9852450563 100644 --- a/tests/Fist/regtest/deca_ala_reftraj3.inp +++ b/tests/Fist/regtest/deca_ala_reftraj3.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_subsys_section.txt b/tests/Fist/regtest/deca_ala_subsys_section.txt index a4efdefe47..bc8d02cf4c 100644 --- a/tests/Fist/regtest/deca_ala_subsys_section.txt +++ b/tests/Fist/regtest/deca_ala_subsys_section.txt @@ -1,7 +1,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/ef.inp b/tests/Fist/regtest/ef.inp index 1f71af72c7..43ca393181 100644 --- a/tests/Fist/regtest/ef.inp +++ b/tests/Fist/regtest/ef.inp @@ -57,7 +57,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 2.0 2.0 2.0 diff --git a/tests/Fist/regtest/ethene.inp b/tests/Fist/regtest/ethene.inp index 7288580449..fcdf3116f5 100644 --- a/tests/Fist/regtest/ethene.inp +++ b/tests/Fist/regtest/ethene.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest/gmax.inp b/tests/Fist/regtest/gmax.inp index 95ec465e59..2180aa82f7 100644 --- a/tests/Fist/regtest/gmax.inp +++ b/tests/Fist/regtest/gmax.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/h2.inp b/tests/Fist/regtest/h2.inp index 8d63f07292..89fc2271eb 100644 --- a/tests/Fist/regtest/h2.inp +++ b/tests/Fist/regtest/h2.inp @@ -32,7 +32,6 @@ &CELL ABC 10 10 10 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.3 diff --git a/tests/Fist/regtest/h2_parse.inp b/tests/Fist/regtest/h2_parse.inp index 1ffae121ec..5f40033957 100644 --- a/tests/Fist/regtest/h2_parse.inp +++ b/tests/Fist/regtest/h2_parse.inp @@ -31,9 +31,8 @@ &SUBSYS &CELL # parse the exponential format without dot - ABC 10 10 1E1 + ABC 10 10 1.E1 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.3 diff --git a/tests/Fist/regtest/h2o-32-g3x3-mult.inp b/tests/Fist/regtest/h2o-32-g3x3-mult.inp index b35c8cafcb..51fb4d7488 100644 --- a/tests/Fist/regtest/h2o-32-g3x3-mult.inp +++ b/tests/Fist/regtest/h2o-32-g3x3-mult.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/h2po4.inp b/tests/Fist/regtest/h2po4.inp index bc70700709..3105806cb6 100644 --- a/tests/Fist/regtest/h2po4.inp +++ b/tests/Fist/regtest/h2po4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.1317 24.1317 24.1317 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/h2po4.psf diff --git a/tests/Fist/regtest/multi_frag.inp b/tests/Fist/regtest/multi_frag.inp index 4f8e35f233..0e303ee193 100644 --- a/tests/Fist/regtest/multi_frag.inp +++ b/tests/Fist/regtest/multi_frag.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 38.2908000 37.8868000 38.0118000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/multi_frag.pdb diff --git a/tests/Fist/regtest/multi_frag_check.inp b/tests/Fist/regtest/multi_frag_check.inp index 9ff1b8d59c..ef2ea28307 100644 --- a/tests/Fist/regtest/multi_frag_check.inp +++ b/tests/Fist/regtest/multi_frag_check.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 38.2908000 37.8868000 38.0118000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/multi_frag.pdb diff --git a/tests/Fist/regtest/multi_psf.inp b/tests/Fist/regtest/multi_psf.inp index b0bf7bde7c..36308b6286 100644 --- a/tests/Fist/regtest/multi_psf.inp +++ b/tests/Fist/regtest/multi_psf.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 34.2920000 34.0500000 34.4732000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/full_system.pdb diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp index e88ec37dcf..fe44669c9d 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp index e8a33fe47e..1435c86278 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp index c5eb914628..e6e2420625 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp b/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp index 5f203a70e2..252bcbd026 100644 --- a/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp index b5f0b09528..f262350322 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp index e531120186..591b154d61 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp index 0139cb80ff..6b53d1fb40 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f.inp b/tests/Fist/regtest/multipole_charge.dbg_f.inp index 1f2df52148..c8b4c55e6e 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f_real.inp b/tests/Fist/regtest/multipole_charge.dbg_f_real.inp index f4adbd7dc9..51fb4893de 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp b/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp index 8dc1e63e37..8359c6ddec 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.inp b/tests/Fist/regtest/multipole_charge.inp index ff7fc26126..db0821927a 100644 --- a/tests/Fist/regtest/multipole_charge.inp +++ b/tests/Fist/regtest/multipole_charge.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge2.inp b/tests/Fist/regtest/multipole_charge2.inp index 3ba3f37c7e..3feac1e05a 100644 --- a/tests/Fist/regtest/multipole_charge2.inp +++ b/tests/Fist/regtest/multipole_charge2.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge3.inp b/tests/Fist/regtest/multipole_charge3.inp index b35ea42cab..6467191171 100644 --- a/tests/Fist/regtest/multipole_charge3.inp +++ b/tests/Fist/regtest/multipole_charge3.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.0 diff --git a/tests/Fist/regtest/multipole_charge_check.inp b/tests/Fist/regtest/multipole_charge_check.inp index 9dda980951..31b7fcfc7f 100644 --- a/tests/Fist/regtest/multipole_charge_check.inp +++ b/tests/Fist/regtest/multipole_charge_check.inp @@ -58,7 +58,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge_dipole.inp b/tests/Fist/regtest/multipole_charge_dipole.inp index 076fe1f3dc..6799e5ebba 100644 --- a/tests/Fist/regtest/multipole_charge_dipole.inp +++ b/tests/Fist/regtest/multipole_charge_dipole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_charge_quadrupole.inp b/tests/Fist/regtest/multipole_charge_quadrupole.inp index 29e9e0950a..6481b2b202 100644 --- a/tests/Fist/regtest/multipole_charge_quadrupole.inp +++ b/tests/Fist/regtest/multipole_charge_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp index cf3eaf33ab..90be4684e2 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp index edca35cbc2..31dbb2ffd4 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp index 39d4a1c44b..c0884accb6 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f.inp b/tests/Fist/regtest/multipole_dipole.dbg_f.inp index 1f6d8f243d..ece39bd949 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp b/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp index b72a2abb7f..b131da053f 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp b/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp index d414843514..c91a7dad2b 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.inp b/tests/Fist/regtest/multipole_dipole.inp index b1f32de8c6..db396ee4b0 100644 --- a/tests/Fist/regtest/multipole_dipole.inp +++ b/tests/Fist/regtest/multipole_dipole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_dipole_quadrupole.inp b/tests/Fist/regtest/multipole_dipole_quadrupole.inp index 6509fb2645..f991cca389 100644 --- a/tests/Fist/regtest/multipole_dipole_quadrupole.inp +++ b/tests/Fist/regtest/multipole_dipole_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp index 06041e3601..02a2565257 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp index 52039c310d..0e9f721727 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp index 483f8af942..e10a55099b 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.inp b/tests/Fist/regtest/multipole_quadrupole.inp index abb199bc28..0fb942af8a 100644 --- a/tests/Fist/regtest/multipole_quadrupole.inp +++ b/tests/Fist/regtest/multipole_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_zero.inp b/tests/Fist/regtest/multipole_zero.inp index 11fc45ea8e..16dbe97c0d 100644 --- a/tests/Fist/regtest/multipole_zero.inp +++ b/tests/Fist/regtest/multipole_zero.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/pot_bend.inp b/tests/Fist/regtest/pot_bend.inp index 118faca8d5..3e083f6a20 100644 --- a/tests/Fist/regtest/pot_bend.inp +++ b/tests/Fist/regtest/pot_bend.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_bond.inp b/tests/Fist/regtest/pot_bond.inp index c8fd49f574..409f4c9303 100644 --- a/tests/Fist/regtest/pot_bond.inp +++ b/tests/Fist/regtest/pot_bond.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_input.inp b/tests/Fist/regtest/pot_input.inp index e6ce0f4512..2697329ab0 100644 --- a/tests/Fist/regtest/pot_input.inp +++ b/tests/Fist/regtest/pot_input.inp @@ -258,7 +258,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_B diff --git a/tests/Fist/regtest/pot_onfo.inp b/tests/Fist/regtest/pot_onfo.inp index 8d44c7154b..2b0d05f891 100644 --- a/tests/Fist/regtest/pot_onfo.inp +++ b/tests/Fist/regtest/pot_onfo.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_onfo_elec.inp b/tests/Fist/regtest/pot_onfo_elec.inp index 2ef887db63..ce176c6729 100644 --- a/tests/Fist/regtest/pot_onfo_elec.inp +++ b/tests/Fist/regtest/pot_onfo_elec.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_tor.inp b/tests/Fist/regtest/pot_tor.inp index 88aa5554d9..3d84299fa4 100644 --- a/tests/Fist/regtest/pot_tor.inp +++ b/tests/Fist/regtest/pot_tor.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_ub.inp b/tests/Fist/regtest/pot_ub.inp index fc513828d5..2ac3379699 100644 --- a/tests/Fist/regtest/pot_ub.inp +++ b/tests/Fist/regtest/pot_ub.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/water32_hbonds_2.inp b/tests/Fist/regtest/water32_hbonds_2.inp index e594edb5a0..28d92aa73b 100644 --- a/tests/Fist/regtest/water32_hbonds_2.inp +++ b/tests/Fist/regtest/water32_hbonds_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/water_1.inp b/tests/Fist/regtest/water_1.inp index 5e9cba9ca6..1b4dc385e6 100644 --- a/tests/Fist/regtest/water_1.inp +++ b/tests/Fist/regtest/water_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_1.inp b/tests/Fist/regtest/water_1_res_1.inp index 3abf0299db..c1830adc7f 100644 --- a/tests/Fist/regtest/water_1_res_1.inp +++ b/tests/Fist/regtest/water_1_res_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_2.inp b/tests/Fist/regtest/water_1_res_2.inp index 5db68edba6..76576ca117 100644 --- a/tests/Fist/regtest/water_1_res_2.inp +++ b/tests/Fist/regtest/water_1_res_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_3.inp b/tests/Fist/regtest/water_1_res_3.inp index aaf83372af..079f725d70 100644 --- a/tests/Fist/regtest/water_1_res_3.inp +++ b/tests/Fist/regtest/water_1_res_3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_2.inp b/tests/Fist/regtest/water_2.inp index 8535227368..2c1b0acf07 100644 --- a/tests/Fist/regtest/water_2.inp +++ b/tests/Fist/regtest/water_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_2_rescaleF.inp b/tests/Fist/regtest/water_2_rescaleF.inp index 7e73da66d6..de7c051399 100644 --- a/tests/Fist/regtest/water_2_rescaleF.inp +++ b/tests/Fist/regtest/water_2_rescaleF.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_3.inp b/tests/Fist/regtest/water_3.inp index 08ecd30257..ddb31b16ed 100644 --- a/tests/Fist/regtest/water_3.inp +++ b/tests/Fist/regtest/water_3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_3_dist.inp b/tests/Fist/regtest/water_3_dist.inp index 835e56ee9b..4cf4ee37c7 100644 --- a/tests/Fist/regtest/water_3_dist.inp +++ b/tests/Fist/regtest/water_3_dist.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest/water_3_g3x3.inp b/tests/Fist/regtest/water_3_g3x3.inp index f34c61d10f..cbce772e37 100644 --- a/tests/Fist/regtest/water_3_g3x3.inp +++ b/tests/Fist/regtest/water_3_g3x3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_hbonds_dist.inp b/tests/Fist/regtest/water_hbonds_dist.inp index efee3d90ca..e67ce7f944 100644 --- a/tests/Fist/regtest/water_hbonds_dist.inp +++ b/tests/Fist/regtest/water_hbonds_dist.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_intern.inp b/tests/Fist/regtest/water_intern.inp index d6d3bca84d..503ca7c30c 100644 --- a/tests/Fist/regtest/water_intern.inp +++ b/tests/Fist/regtest/water_intern.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/water.inp b/tests/Fist/water.inp index 3100e6acb5..9acaa5bb1c 100644 --- a/tests/Fist/water.inp +++ b/tests/Fist/water.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O diff --git a/tests/Fist/water3.inp b/tests/Fist/water3.inp index 06b44dbb77..5790baf719 100644 --- a/tests/Fist/water3.inp +++ b/tests/Fist/water3.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O diff --git a/tests/Fist/water512.inp b/tests/Fist/water512.inp index fcf1f7aac2..21b7794ae1 100644 --- a/tests/Fist/water512.inp +++ b/tests/Fist/water512.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 23.01943016 6.956552982 0.7100297213 H2O diff --git a/tests/Fist/water8192.inp b/tests/Fist/water8192.inp index fd43f762f4..b226225849 100644 --- a/tests/Fist/water8192.inp +++ b/tests/Fist/water8192.inp @@ -58,7 +58,6 @@ &SUBSYS &CELL ABC 60.00 55.00 84.00 - UNIT ANGSTROM #SUBCELL_PARAMETER 2.0 &END CELL &COORD diff --git a/tests/Fist/water_1.inp b/tests/Fist/water_1.inp index 73a2bf63ac..6bbca05847 100644 --- a/tests/Fist/water_1.inp +++ b/tests/Fist/water_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/water_1.pdb diff --git a/tests/Fist/water_2.inp b/tests/Fist/water_2.inp index 86b9d8105e..213b7d04d3 100644 --- a/tests/Fist/water_2.inp +++ b/tests/Fist/water_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/water_2.pdb diff --git a/tests/Fist/water_IPBV.inp b/tests/Fist/water_IPBV.inp index 1b8c61dfce..67e64d863c 100644 --- a/tests/Fist/water_IPBV.inp +++ b/tests/Fist/water_IPBV.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME sample_psf/ipbv.psf diff --git a/tests/KG/regtest/h2o-2.inp b/tests/KG/regtest/h2o-2.inp index 53ae9171ac..41a5386ad6 100644 --- a/tests/KG/regtest/h2o-2.inp +++ b/tests/KG/regtest/h2o-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/h2o.inp b/tests/KG/regtest/h2o.inp index d731552063..106a4b47fd 100644 --- a/tests/KG/regtest/h2o.inp +++ b/tests/KG/regtest/h2o.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/h2o_energy.inp b/tests/KG/regtest/h2o_energy.inp index 915febe773..c47cc3da39 100644 --- a/tests/KG/regtest/h2o_energy.inp +++ b/tests/KG/regtest/h2o_energy.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/kg_gpw_1H2O_TF.inp b/tests/KG/regtest/kg_gpw_1H2O_TF.inp index fd965fa9ba..a5fcd2ddbb 100644 --- a/tests/KG/regtest/kg_gpw_1H2O_TF.inp +++ b/tests/KG/regtest/kg_gpw_1H2O_TF.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -1.583 5.333 1.560 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_llp.inp b/tests/KG/regtest/kg_gpw_2H2O_llp.inp index fb2e508314..191f861b16 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_llp.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_llp.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_md.inp b/tests/KG/regtest/kg_gpw_2H2O_md.inp index f2bf93279e..a32af64330 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_md.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_md.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp index 0e289c77fe..e616ac59ae 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2Oc diff --git a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp index b09c74b5b7..51a4975096 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/nai-0.inp b/tests/KG/regtest/nai-0.inp index 0384a55367..498c36ee69 100644 --- a/tests/KG/regtest/nai-0.inp +++ b/tests/KG/regtest/nai-0.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-1.inp b/tests/KG/regtest/nai-1.inp index 6b0385e959..47d4cd2e1c 100644 --- a/tests/KG/regtest/nai-1.inp +++ b/tests/KG/regtest/nai-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-2.inp b/tests/KG/regtest/nai-2.inp index c6f212baa8..43291a8619 100644 --- a/tests/KG/regtest/nai-2.inp +++ b/tests/KG/regtest/nai-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-3.inp b/tests/KG/regtest/nai-3.inp index 0987058416..b90a00fc3c 100644 --- a/tests/KG/regtest/nai-3.inp +++ b/tests/KG/regtest/nai-3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-4.inp b/tests/KG/regtest/nai-4.inp index 3b546fcc06..68dbaa3cc4 100644 --- a/tests/KG/regtest/nai-4.inp +++ b/tests/KG/regtest/nai-4.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-5.inp b/tests/KG/regtest/nai-5.inp index 25955890a3..5851fc250c 100644 --- a/tests/KG/regtest/nai-5.inp +++ b/tests/KG/regtest/nai-5.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/MC/regtest/GEMC_NVT_box1.inp b/tests/MC/regtest/GEMC_NVT_box1.inp index ab4c9bcf55..943484eeda 100644 --- a/tests/MC/regtest/GEMC_NVT_box1.inp +++ b/tests/MC/regtest/GEMC_NVT_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NVT_box2.inp b/tests/MC/regtest/GEMC_NVT_box2.inp index df7f379bff..061ae235d0 100644 --- a/tests/MC/regtest/GEMC_NVT_box2.inp +++ b/tests/MC/regtest/GEMC_NVT_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NpT_box1.inp b/tests/MC/regtest/GEMC_NpT_box1.inp index 1912bcdd48..197f1b5449 100644 --- a/tests/MC/regtest/GEMC_NpT_box1.inp +++ b/tests/MC/regtest/GEMC_NpT_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NpT_box2.inp b/tests/MC/regtest/GEMC_NpT_box2.inp index 4d159b805c..b1e5e02511 100644 --- a/tests/MC/regtest/GEMC_NpT_box2.inp +++ b/tests/MC/regtest/GEMC_NpT_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_swap_box1.inp b/tests/MC/regtest/GEMC_swap_box1.inp index 8b54140519..f0d690b3a3 100644 --- a/tests/MC/regtest/GEMC_swap_box1.inp +++ b/tests/MC/regtest/GEMC_swap_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp index 06c7495ee1..406c905c7e 100644 --- a/tests/MC/regtest/MC_Fist_box1.inp +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp index cd471c8437..a006441305 100644 --- a/tests/MC/regtest/MC_Fist_box2.inp +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_KG.inp b/tests/MC/regtest/MC_KG.inp index 398d564f05..d0485d6c50 100644 --- a/tests/MC/regtest/MC_KG.inp +++ b/tests/MC/regtest/MC_KG.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 2.8618391587 1.1262212638 0.8067716497 diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index 0840f0b357..c6be3a94ca 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 5.04977 5.04977 5.04977 - UNIT ANGSTROM &CELL_REF ABC 4.04977 4.04977 4.04977 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/MC/regtest/bias_template.inp b/tests/MC/regtest/bias_template.inp index a487a8243e..eaf0c0be6f 100644 --- a/tests/MC/regtest/bias_template.inp +++ b/tests/MC/regtest/bias_template.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/canonical.inp b/tests/MC/regtest/canonical.inp index c5bdcc3c2f..f8255f35d0 100644 --- a/tests/MC/regtest/canonical.inp +++ b/tests/MC/regtest/canonical.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/canonical_bias.inp b/tests/MC/regtest/canonical_bias.inp index 9b7a68af99..afbe2a60d5 100644 --- a/tests/MC/regtest/canonical_bias.inp +++ b/tests/MC/regtest/canonical_bias.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/virial.inp b/tests/MC/regtest/virial.inp index b4b5db1ada..4d1665e98a 100644 --- a/tests/MC/regtest/virial.inp +++ b/tests/MC/regtest/virial.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &COORD O 6.1371705951283127E-02 8.5534046517078618E-03 1.8293898158102066E-02 diff --git a/tests/NEB/regtest-1/2gly_B-NEB.inp b/tests/NEB/regtest-1/2gly_B-NEB.inp index 38f4440987..33a60f1e36 100644 --- a/tests/NEB/regtest-1/2gly_B-NEB.inp +++ b/tests/NEB/regtest-1/2gly_B-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_CI-NEB.inp b/tests/NEB/regtest-1/2gly_CI-NEB.inp index 8765695bb4..e419f89fc8 100644 --- a/tests/NEB/regtest-1/2gly_CI-NEB.inp +++ b/tests/NEB/regtest-1/2gly_CI-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_EB-NEB.inp b/tests/NEB/regtest-1/2gly_EB-NEB.inp index ac4acaa8b2..dcd1a7a54d 100644 --- a/tests/NEB/regtest-1/2gly_EB-NEB.inp +++ b/tests/NEB/regtest-1/2gly_EB-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_IT-NEB.inp b/tests/NEB/regtest-1/2gly_IT-NEB.inp index 9625542849..1084e56563 100644 --- a/tests/NEB/regtest-1/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-1/2gly_IT-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/TEST_FILES_RESET b/tests/NEB/regtest-1/TEST_FILES_RESET index 856d809d51..2117b37eff 100644 --- a/tests/NEB/regtest-1/TEST_FILES_RESET +++ b/tests/NEB/regtest-1/TEST_FILES_RESET @@ -49,3 +49,6 @@ 2gly_CI-NEB.inp 2gly_EB-NEB.inp 2gly_IT-NEB.inp +# numerics +2gly_B-NEB.inp +2gly_CI-NEB.inp diff --git a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp index ece4a69c3d..d944ca4149 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp index 706ac780f1..e6188f6287 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp index 34fae87f80..4e537d3d19 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp index 50d3ed244a..c3cd3db2db 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp index 8ccafe14c7..906c9f0aa8 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SM.inp b/tests/NEB/regtest-2/2gly_DIIS-SM.inp index ab25c6cc5f..bc91fd1865 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SM.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SM.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/TEST_FILES_RESET b/tests/NEB/regtest-2/TEST_FILES_RESET index f85e3eb58d..d5c096991f 100644 --- a/tests/NEB/regtest-2/TEST_FILES_RESET +++ b/tests/NEB/regtest-2/TEST_FILES_RESET @@ -65,3 +65,6 @@ 2gly_DIIS-SD-2.inp 2gly_DIIS-SD-NEB.inp 2gly_DIIS-SM.inp +# numerics +2gly_DIIS-SD-2.inp +2gly_DIIS-SD-NEB.inp diff --git a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp index ae0dbcb04f..8eece13113 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-3/2gly_IT-NEB.inp b/tests/NEB/regtest-3/2gly_IT-NEB.inp index 96bb8abf6e..b3836f3002 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-3/TEST_FILES_RESET b/tests/NEB/regtest-3/TEST_FILES_RESET index a7ee9f2e5b..719f49a076 100644 --- a/tests/NEB/regtest-3/TEST_FILES_RESET +++ b/tests/NEB/regtest-3/TEST_FILES_RESET @@ -16,3 +16,5 @@ # numerics 2gly_IT-NEB.inp 2gly_IT-NEB-res.inp +# numerics +2gly_IT-NEB-res.inp diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp index dbdfe9d352..0ed69e822a 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp index 6a25650869..bdbbb7e915 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-4/NEB-MIXED.inp b/tests/NEB/regtest-4/NEB-MIXED.inp index 90c7ee23ae..81918a20df 100644 --- a/tests/NEB/regtest-4/NEB-MIXED.inp +++ b/tests/NEB/regtest-4/NEB-MIXED.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/NEB/regtest-4/TEST_FILES_RESET b/tests/NEB/regtest-4/TEST_FILES_RESET index ab73541f4d..87c14e11e9 100644 --- a/tests/NEB/regtest-4/TEST_FILES_RESET +++ b/tests/NEB/regtest-4/TEST_FILES_RESET @@ -11,3 +11,6 @@ #numerics parallel bfgs 2gly_IT-NEB-CV.inp 2gly_IT-NEB-CV-res.inp +# numerics +2gly_IT-NEB-CV.inp +2gly_IT-NEB-CV-res.inp diff --git a/tests/Pimd/h2o_pint.inp b/tests/Pimd/h2o_pint.inp index abb47a6bcd..94a449e1a2 100644 --- a/tests/Pimd/h2o_pint.inp +++ b/tests/Pimd/h2o_pint.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/Pimd/h2o_pint_fist.inp b/tests/Pimd/h2o_pint_fist.inp index 2182ac0f7c..ef21777517 100644 --- a/tests/Pimd/h2o_pint_fist.inp +++ b/tests/Pimd/h2o_pint_fist.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../Fist/sample_pdb/water_1.pdb diff --git a/tests/QMMM/QS/Ar-qmmm.inp b/tests/QMMM/QS/Ar-qmmm.inp index 6c6fa9ec93..f71a29cfbd 100644 --- a/tests/QMMM/QS/Ar-qmmm.inp +++ b/tests/QMMM/QS/Ar-qmmm.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 @@ -158,7 +157,6 @@ &QMMM &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL NOCOMPATIBILITY &QM_KIND He diff --git a/tests/QMMM/QS/C4H10-qmmm-gauss.inp b/tests/QMMM/QS/C4H10-qmmm-gauss.inp index 07cc19c6f4..6b575ded2d 100644 --- a/tests/QMMM/QS/C4H10-qmmm-gauss.inp +++ b/tests/QMMM/QS/C4H10-qmmm-gauss.inp @@ -41,7 +41,6 @@ WARNING duplicate non firstlevel section MM_KIND &QMMM &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &LINK @@ -82,7 +81,6 @@ WARNING duplicate non firstlevel section MM_KIND &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/qmmm.inp b/tests/QMMM/QS/qmmm.inp index cd1bd8b22d..7051c4c289 100644 --- a/tests/QMMM/QS/qmmm.inp +++ b/tests/QMMM/QS/qmmm.inp @@ -76,7 +76,6 @@ WARNING duplicate non firstlevel section MM_KIND &QMMM &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &MM_KIND H @@ -102,7 +101,6 @@ WARNING duplicate non firstlevel section MM_KIND &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O diff --git a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp index 4a56aaaf31..fb4c8ce773 100644 --- a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp @@ -42,7 +42,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL NOCOMPATIBILITY &QM_KIND He @@ -52,7 +51,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index 99646096d7..bebfb8d7b8 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -72,7 +72,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -105,7 +104,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index ffec921154..34ac0325a3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index c28135a538..49205e2ab2 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -52,7 +52,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &INTERPOLATOR @@ -88,7 +87,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index 5f2f44470a..b64dbc1cf1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index 99d39bf912..36a8a319cd 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -77,7 +77,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &MM_KIND H @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index 4249b9dc80..7562aad3fc 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index dfc141ae82..771a7a1335 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index 41b76d769b..edcdb5d349 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index ce24223628..163184574f 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -72,7 +72,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index e42aa7e046..7d45d045ea 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -73,7 +73,6 @@ NOCENTER0 &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -105,7 +104,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.9106165000 2.0519380000 0.3250165000 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index bffdce951d..2db7335dc3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index c15c59cd80..28cf6636a1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -72,7 +72,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index 1f1164f696..934b2aab25 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -43,7 +43,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -75,7 +74,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index 9a64405316..e5af5dff12 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index f75c2abee5..77bb73bd21 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index a38e20d0c3..a56dcae9c1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index 7d58cc8909..be64fac18d 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index a1cd4b04a3..3003998119 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index 7cfe81917e..8e5773f297 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -39,7 +39,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL NONE NOCOMPATIBILITY @@ -56,7 +55,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index b06543d10b..3741d3fa49 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 14c5f4ca63..27c101a3a1 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 345c16ee7d..ad4d64d0bf 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 7ce9504b5a..9a3150f0d5 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index 20dd880741..467eeb02e8 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index ae177035f4..a414ebf215 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index 2b713e0ca0..231a071b95 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index db04612350..195a91aff4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index c60a02052d..c40bc2e9da 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index 0db7ac7c31..c530b28379 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index 5ea4215664..b27a4fabb4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 6210b7665b..6b38f07e73 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index e937714496..461719998a 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index a700bdcd19..9e9e5d7c2f 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index 858c49f245..a214790741 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index 6927904a59..81e9d77745 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index e9b834ba25..86b0100e6b 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp index 39fa570d0c..35d5b01a62 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp index 892f0e2ea9..3e525260f7 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp index f7dacc87b3..f8928a7247 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp index 85d63101ff..324e8ac75c 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp index 628ed3269b..bdcac7ab7f 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp index 4efc709f39..b41ec361e8 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp index 866e5f1e98..f341db5c70 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp index 82d089179e..404f0d56aa 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp index a184fceaca..b9f5cb0629 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp index 3a7445e5e4..73f0363a81 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp index 2c86325088..99f5eef395 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp index 545350ba44..cda723881e 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp index d44f86f05a..7d14637888 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp index 5f49a1e409..a4fb4ea45f 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp index 5f983ed50a..d5c8f232e4 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp index db768987b7..21ed9243ab 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp index 262405c950..f567b465c3 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index 6d255b13b4..681c16bd53 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -95,7 +94,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index 0c0e5a0bb5..49b10f1ea4 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD C 2.613500 1.706000 3.004500 diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 2b5d3a49e8..020780a40c 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -71,7 +70,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index 99884098b1..fba8d54a91 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -89,7 +88,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND F BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index cb169beb2a..64671bff3f 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -83,7 +82,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND F BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 3a398f9cca..7839476907 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -101,7 +100,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index 690ec02305..e6f0951862 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -87,7 +86,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index 91271b58ae..a9ec6d5104 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -89,7 +88,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index 51df755f9d..64de45ffed 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -85,7 +84,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index eedc196a63..7bac3837f5 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -90,7 +89,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index 0d506b36d9..741faa172a 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -100,7 +99,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index 8eb3c0ac2e..76de008657 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -122,7 +121,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index a9a0ae6c59..74049045be 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -87,7 +86,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index 0e002bb734..331c3c2084 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index a57001bef6..f497d06cb2 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index 6c67368a8d..3b21591315 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index 2a982acf81..5f94a16161 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END ECOUPL GAUSS NOCOMPATIBILITY @@ -225,7 +224,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index 4dc6506e8f..97cd2972ac 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -236,7 +235,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index 1fcfb99a34..d839b085d3 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -225,7 +224,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp index a714f15207..17b2ed1433 100644 --- a/tests/QMMM/QS/regtest-3/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -28,7 +28,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -74,7 +73,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT -0.757 -5.616 -7.101 MOL1 diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 8bbf59513f..6e6af329dc 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -51,8 +51,7 @@ &QMMM MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL - UNITS ANGSTROM - ABC 15.0 15.0 15.0 + ABC [angstrom] 15.0 15.0 15.0 PERIODIC NONE &END CELL ECOUPL GAUSS @@ -154,7 +153,6 @@ &SUBSYS &CELL ABC 21.43 21.43 21.43 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_OCCUP diff --git a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp index ff1650cd82..6741033821 100644 --- a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp +++ b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp @@ -51,7 +51,6 @@ &QMMM MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL - UNITS ANGSTROM ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL @@ -90,7 +89,6 @@ &SUBSYS &CELL ABC 14. 14. 14. - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_OCCUP diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index eedf5825ad..ecd6d09949 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index 1046803bf1..7814315c59 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -108,7 +107,6 @@ &SUBSYS &CELL ABC 100.0 150.0 125.0 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index 4383200525..e9d80ac17a 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL NONE NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index 181c8d360f..695f62b8e8 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 100.0 150.0 125.0 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/wat_nacl.inp b/tests/QMMM/QS/regtest-4/wat_nacl.inp index 71af0c55e6..7dfcc6792e 100644 --- a/tests/QMMM/QS/regtest-4/wat_nacl.inp +++ b/tests/QMMM/QS/regtest-4/wat_nacl.inp @@ -33,7 +33,6 @@ USE_GEEP_LIB 6 &CELL ABC 8.000 8.000 8.000 - UNIT ANGSTROM PERIODIC XYZ &END CELL ECOUPL GAUSS @@ -60,7 +59,6 @@ A 20.082045 0.000000 0.000000 B 0.000000 20.082045 0.000000 C 0.000000 0.000000 20.082045 - UNIT ANGSTROM PERIODIC XYZ &END CELL &TOPOLOGY diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index afc6b297b1..54ce881add 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -48,7 +48,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index 6fdbf8c114..25e19a3371 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -48,7 +48,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-ALL-PADE diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index bd9c8eb43a..4e04dc57b7 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -83,7 +83,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -116,7 +115,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2.inp index 896689ca02..aba3c10250 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp index f1f1ebc5ca..d1e5e21757 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_0.inp b/tests/QMMM/SE/regtest/h2_dbg_0.inp index 7e3201a726..00c7efc624 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_0.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_0.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_1.inp b/tests/QMMM/SE/regtest/h2_dbg_1.inp index 61303742c6..2eb350e8c4 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_1.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_1.inp @@ -39,7 +39,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -54,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index 97d02f4e04..67612e29c6 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp index 966be0608f..9fde0c9003 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp index 038bcc5c41..05108bbf06 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp index 6ad4adf19f..63d5c15268 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_sph_cut.inp b/tests/QMMM/SE/regtest/mol_sph_cut.inp index a9e23397d7..67b5fda1f9 100644 --- a/tests/QMMM/SE/regtest/mol_sph_cut.inp +++ b/tests/QMMM/SE/regtest/mol_sph_cut.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL COULOMB SPHERICAL_CUTOFF 15.0 0.3 @@ -52,7 +51,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/water_3.inp b/tests/QMMM/SE/regtest/water_3.inp index e64cb60f2b..fb52f61de6 100644 --- a/tests/QMMM/SE/regtest/water_3.inp +++ b/tests/QMMM/SE/regtest/water_3.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_NOwalls.inp b/tests/QMMM/SE/regtest/water_3_NOwalls.inp index 32e9efe33f..4c1e0eaaa3 100644 --- a/tests/QMMM/SE/regtest/water_3_NOwalls.inp +++ b/tests/QMMM/SE/regtest/water_3_NOwalls.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -50,7 +49,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/water_3_fdbg.inp b/tests/QMMM/SE/regtest/water_3_fdbg.inp index 997b683682..42145c7095 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp index c0c7231855..b0a4f1a0e1 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_full.inp b/tests/QMMM/SE/regtest/water_3_full.inp index c05ba5af81..9e239e692a 100644 --- a/tests/QMMM/SE/regtest/water_3_full.inp +++ b/tests/QMMM/SE/regtest/water_3_full.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_full_num.inp b/tests/QMMM/SE/regtest/water_3_full_num.inp index f55702e25c..144f1a8121 100644 --- a/tests/QMMM/SE/regtest/water_3_full_num.inp +++ b/tests/QMMM/SE/regtest/water_3_full_num.inp @@ -42,7 +42,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -61,7 +60,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_walls.inp b/tests/QMMM/SE/regtest/water_3_walls.inp index 84dd1696b7..f60a631c53 100644 --- a/tests/QMMM/SE/regtest/water_3_walls.inp +++ b/tests/QMMM/SE/regtest/water_3_walls.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/water_3_walls_q.inp b/tests/QMMM/SE/regtest/water_3_walls_q.inp index c8601040c2..0170b7e955 100644 --- a/tests/QMMM/SE/regtest/water_3_walls_q.inp +++ b/tests/QMMM/SE/regtest/water_3_walls_q.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -55,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/zwitt.inp b/tests/QMMM/SE/regtest/zwitt.inp index 095522eab5..928d3a88d4 100644 --- a/tests/QMMM/SE/regtest/zwitt.inp +++ b/tests/QMMM/SE/regtest/zwitt.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL ECOUPL COULOMB NOCENTER @@ -69,7 +68,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/zwitt.psf diff --git a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp index 48dbc5d0db..80ce762860 100644 --- a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp +++ b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp @@ -38,7 +38,6 @@ A 16.0 0.0 0.0 B 0.0 16.0 0.0 C 0.0 0.0 16.0 - UNIT ANGSTROM &END CELL ECOUPL NONE USE_GEEP_LIB 9 @@ -284,7 +283,6 @@ A 21.7236 0. 0. B 0. 21.7236 0. C 0. 0. 21.7236 - UNIT ANGSTROM &END CELL &COORD Si 0.000000 0.000000 0.000000 diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp index b471fa2c04..7c1f72a195 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp @@ -14,7 +14,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -41,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp index 971198e2d3..c10b8b3cb9 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp @@ -14,7 +14,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -41,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp index b9d8374896..62638fc88f 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp index f30b3e0cac..61d111210e 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp index e3bb3f9da4..067ec04136 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp @@ -36,7 +36,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -49,7 +48,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp index a9726e6d78..4426d9f25b 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp @@ -36,7 +36,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -49,7 +48,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp index e713eb4eda..dffbc5679b 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp index a3440d76ee..4a84887d8a 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QS/2H2O_bsse.inp b/tests/QS/2H2O_bsse.inp index 3cb1fbabea..8c82aa104b 100644 --- a/tests/QS/2H2O_bsse.inp +++ b/tests/QS/2H2O_bsse.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/32H2O-md.inp b/tests/QS/32H2O-md.inp index 7fe9afa4aa..6d6d692290 100644 --- a/tests/QS/32H2O-md.inp +++ b/tests/QS/32H2O-md.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/3H2O_bsse.inp b/tests/QS/3H2O_bsse.inp index 7ea8a9c8d9..dd5dad1f19 100644 --- a/tests/QS/3H2O_bsse.inp +++ b/tests/QS/3H2O_bsse.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/Ar.inp b/tests/QS/Ar.inp index aef41393fd..c4bcb5c4fc 100644 --- a/tests/QS/Ar.inp +++ b/tests/QS/Ar.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/Ar_pao.inp b/tests/QS/Ar_pao.inp index b0a1500569..2f35a8a54f 100755 --- a/tests/QS/Ar_pao.inp +++ b/tests/QS/Ar_pao.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/C.inp b/tests/QS/C.inp index 7cf6b55d45..99e34eddbb 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/CN.inp b/tests/QS/CN.inp index 7af96c62a1..b121e3cd70 100644 --- a/tests/QS/CN.inp +++ b/tests/QS/CN.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD C 0.0 0.0 0.000 diff --git a/tests/QS/H+-bloechl.inp b/tests/QS/H+-bloechl.inp index bfe655b5cc..c0e396481e 100644 --- a/tests/QS/H+-bloechl.inp +++ b/tests/QS/H+-bloechl.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/H2-md-conserve.inp b/tests/QS/H2-md-conserve.inp index b7ab4f17d4..dbd163976a 100644 --- a/tests/QS/H2-md-conserve.inp +++ b/tests/QS/H2-md-conserve.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.85 diff --git a/tests/QS/H2-md.inp b/tests/QS/H2-md.inp index d4e44f8c4c..c92eb22ecd 100644 --- a/tests/QS/H2-md.inp +++ b/tests/QS/H2-md.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0 0.85 diff --git a/tests/QS/H2O-32-OT-1.inp b/tests/QS/H2O-32-OT-1.inp index 45f68e9675..6489181e1b 100644 --- a/tests/QS/H2O-32-OT-1.inp +++ b/tests/QS/H2O-32-OT-1.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-32-OT-2.inp b/tests/QS/H2O-32-OT-2.inp index 64172b3ebf..bcf3f1a4a8 100644 --- a/tests/QS/H2O-32-OT-2.inp +++ b/tests/QS/H2O-32-OT-2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-32.inp b/tests/QS/H2O-32.inp index ce54290d04..3f6f5cdb50 100644 --- a/tests/QS/H2O-32.inp +++ b/tests/QS/H2O-32.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/H2O-3x3.inp b/tests/QS/H2O-3x3.inp index 3c9e560d75..003ee19e24 100644 --- a/tests/QS/H2O-3x3.inp +++ b/tests/QS/H2O-3x3.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.5803850683 5.3285581925 1.5549187956 H2O diff --git a/tests/QS/H2O-force.inp b/tests/QS/H2O-force.inp index 59555299df..b3f063d3bc 100644 --- a/tests/QS/H2O-force.inp +++ b/tests/QS/H2O-force.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD H 0.4981961107 -0.3770945797 1.3666688006 diff --git a/tests/QS/H2O-geoopt.inp b/tests/QS/H2O-geoopt.inp index 0f4582bd48..4deee496a1 100644 --- a/tests/QS/H2O-geoopt.inp +++ b/tests/QS/H2O-geoopt.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O-md.inp b/tests/QS/H2O-md.inp index dff2adc943..90004fa4fd 100644 --- a/tests/QS/H2O-md.inp +++ b/tests/QS/H2O-md.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.000 6.000 6.000 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-meta.inp b/tests/QS/H2O-meta.inp index bde370bbc4..7319ef627f 100644 --- a/tests/QS/H2O-meta.inp +++ b/tests/QS/H2O-meta.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O.inp b/tests/QS/H2O.inp index bb82c52c16..24bd51715b 100644 --- a/tests/QS/H2O.inp +++ b/tests/QS/H2O.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O_DB.inp b/tests/QS/H2O_DB.inp index 87fc79858e..fbf995f036 100644 --- a/tests/QS/H2O_DB.inp +++ b/tests/QS/H2O_DB.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 -0.757136 0.520545 diff --git a/tests/QS/H2O_MC.inp b/tests/QS/H2O_MC.inp index 6681cb0463..1551eb6412 100644 --- a/tests/QS/H2O_MC.inp +++ b/tests/QS/H2O_MC.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 3.9 3.9 3.9 - UNIT ANGSTROM &END CELL &COORD O 1.6774918793 2.2042975373 1.3640308195 H2O diff --git a/tests/QS/H2O_MC_2.inp b/tests/QS/H2O_MC_2.inp index b8d2f604d3..cd24f7ea1c 100644 --- a/tests/QS/H2O_MC_2.inp +++ b/tests/QS/H2O_MC_2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 3.9 3.9 3.9 - UNIT ANGSTROM &END CELL &COORD O 0.000000000 0.000000000 0.000000000 H2O diff --git a/tests/QS/H2O_tddfpt.inp b/tests/QS/H2O_tddfpt.inp index 9beaf47530..15e2166f7e 100644 --- a/tests/QS/H2O_tddfpt.inp +++ b/tests/QS/H2O_tddfpt.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/NO2_lsd.inp b/tests/QS/NO2_lsd.inp index 3f28e2d86f..f3a3454458 100644 --- a/tests/QS/NO2_lsd.inp +++ b/tests/QS/NO2_lsd.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.71590 2.5 2.5 diff --git a/tests/QS/O2.inp b/tests/QS/O2.inp index 5ee174bfaa..c88abfa5cb 100644 --- a/tests/QS/O2.inp +++ b/tests/QS/O2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/benchmark/H2O-1024.inp b/tests/QS/benchmark/H2O-1024.inp index d40792836d..49df45840e 100644 --- a/tests/QS/benchmark/H2O-1024.inp +++ b/tests/QS/benchmark/H2O-1024.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 31.3250 31.3250 31.3250 - UNIT ANGSTROM &END CELL # 1024 H2O (TIP5P,1bar,300K) a = 31.3250 &COORD diff --git a/tests/QS/benchmark/H2O-128.inp b/tests/QS/benchmark/H2O-128.inp index b8ae37ca70..664deec021 100644 --- a/tests/QS/benchmark/H2O-128.inp +++ b/tests/QS/benchmark/H2O-128.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 15.6404 15.6404 15.6404 - UNIT ANGSTROM &END CELL # 128 H2O (TIP5P,1bar,300K) a = 15.6404 &COORD diff --git a/tests/QS/benchmark/H2O-2048.inp b/tests/QS/benchmark/H2O-2048.inp index 46d840b54b..b8397988ac 100644 --- a/tests/QS/benchmark/H2O-2048.inp +++ b/tests/QS/benchmark/H2O-2048.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 39.4680 39.4680 39.4680 - UNIT ANGSTROM &END CELL # 2048 H2O (TIP5P,1bar,300K) a = 39.4680 &COORD diff --git a/tests/QS/benchmark/H2O-256.inp b/tests/QS/benchmark/H2O-256.inp index 28891094ba..cec7dd7834 100644 --- a/tests/QS/benchmark/H2O-256.inp +++ b/tests/QS/benchmark/H2O-256.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 19.7340 19.7340 19.7340 - UNIT ANGSTROM &END CELL # 256 H2O (TIP5P,1bar,300K) a = 19.7340 &COORD diff --git a/tests/QS/benchmark/H2O-32.inp b/tests/QS/benchmark/H2O-32.inp index 443b56e89c..38a5004f85 100644 --- a/tests/QS/benchmark/H2O-32.inp +++ b/tests/QS/benchmark/H2O-32.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 - UNIT ANGSTROM &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD diff --git a/tests/QS/benchmark/H2O-4096.inp b/tests/QS/benchmark/H2O-4096.inp index bdb3b89202..ca81abe8ec 100644 --- a/tests/QS/benchmark/H2O-4096.inp +++ b/tests/QS/benchmark/H2O-4096.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 49.7260 49.7260 49.7260 - UNIT ANGSTROM &END CELL # 4096 H2O (TIP5P,1bar,300K) a = 49.7260 &COORD @@ -11588,12 +11587,12 @@ H 29.690553 3.547082 28.613344 H 29.762104 4.855545 27.855255 H 24.191969 36.661110 39.093213 - H 25.618916 36.991306 38.710216 + H 05.618916 36.991306 38.710216 H 33.768814 27.172891 48.415060 H 32.467398 26.492108 48.047983 H 43.182462 3.239238 48.212977 H 42.138707 2.607217 49.109091 - H 28.248544 44.725990 26.912886 + H 28.248144 44.725990 26.912886 H 28.811709 43.510865 26.207045 H 27.902435 38.709214 22.184941 H 26.521106 38.197537 22.534241 @@ -11603,7 +11602,7 @@ H 32.632851 30.368834 33.975272 H 4.185039 47.486235 37.851476 H 4.923395 46.531716 38.765598 - H 35.678114 39.802996 42.952028 + H 35.678114 39.002996 42.952028 H 35.924812 41.193460 43.497597 H 38.629041 37.311346 42.656521 H 39.188630 38.699935 42.881410 @@ -11611,14 +11610,14 @@ H 36.231509 43.660467 38.980988 H 33.813914 45.290563 47.253168 H 33.802781 46.056043 45.947101 - H 35.789924 47.554718 27.904898 + H 35,789924 47.554718 27.904898 H 35.436326 49.026465 27.876215 H 38.915664 44.459719 27.036126 H 38.858415 45.275351 28.310239 H 33.079025 41.316344 47.439283 H 34.109026 42.322168 47.907592 H 29.756330 31.888565 37.226466 - H 28.976680 33.186144 37.244604 + H 28.976680 33.186144 37.244404 H 24.629172 36.070656 35.087412 H 23.733543 37.288768 35.164526 H 34.094519 42.252937 29.991345 @@ -11627,7 +11626,7 @@ H 42.793098 45.149508 32.891726 H 36.118765 31.448856 49.570430 H 36.718670 32.817292 49.814138 - H 28.771711 33.566270 28.390898 + H 28.771711 33.566270 28.310898 H 29.649367 34.044014 29.528165 H 41.166161 45.205084 34.835542 H 40.835241 44.585447 33.494484 @@ -11636,7 +11635,7 @@ H 2.437013 41.919206 39.311471 H 2.068576 43.385982 39.242798 H 36.722683 38.719906 28.495901 - H 36.682754 37.229589 28.232734 + H 36.682754 37.229589 28,232734 H 49.533744 27.174336 31.132655 H 49.023319 27.277722 32.554159 H 31.952876 44.292642 29.359979 @@ -11649,7 +11648,7 @@ H 1.306418 45.071184 37.853139 H 31.021206 46.286129 40.230190 H 31.194034 45.380138 41.430692 - H 32.536033 46.981831 48.147535 + H 32.536033 46.981811 48.147535 H 32.448717 46.066747 49.350403 H 42.172161 31.828631 41.749387 H 43.232213 32.007865 40.683526 diff --git a/tests/QS/benchmark/H2O-512.inp b/tests/QS/benchmark/H2O-512.inp index 4ec67a1290..7a2bc507c6 100644 --- a/tests/QS/benchmark/H2O-512.inp +++ b/tests/QS/benchmark/H2O-512.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 24.8630 24.8630 24.8630 - UNIT ANGSTROM &END CELL # 512 H2O (TIP5P,1bar,300K) a = 24.8630 &COORD diff --git a/tests/QS/benchmark/H2O-64.inp b/tests/QS/benchmark/H2O-64.inp index 2653ed42dd..ed80569bb3 100644 --- a/tests/QS/benchmark/H2O-64.inp +++ b/tests/QS/benchmark/H2O-64.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 - UNIT ANGSTROM &END CELL # 64 H2O (TIP5P,1bar,300K) a = 12.4138 &COORD diff --git a/tests/QS/benchmark/H2O-8192.inp b/tests/QS/benchmark/H2O-8192.inp index 89bf7e4f09..94af47b1f2 100644 --- a/tests/QS/benchmark/H2O-8192.inp +++ b/tests/QS/benchmark/H2O-8192.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 62.6500 62.6500 62.6500 - UNIT ANGSTROM &END CELL # 8192 H2O (TIP5P,1bar,300K) a = 62.6500 &COORD diff --git a/tests/QS/dim_6-31Gs_xas.inp b/tests/QS/dim_6-31Gs_xas.inp index 85e54e1d3f..e27c3cca47 100644 --- a/tests/QS/dim_6-31Gs_xas.inp +++ b/tests/QS/dim_6-31Gs_xas.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.5574991518 5.5615110942 1.6017385036 diff --git a/tests/QS/molecular_states.inp b/tests/QS/molecular_states.inp index 8aeab01174..5de11d8619 100644 --- a/tests/QS/molecular_states.inp +++ b/tests/QS/molecular_states.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/phaseA.inp b/tests/QS/phaseA.inp index 880a112c1e..91e4f8581b 100644 --- a/tests/QS/phaseA.inp +++ b/tests/QS/phaseA.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 13.61444 7.8603 9.573 - UNIT ANGSTROM &END CELL &COORD Mg 0.12661 6.0170 1.0788 diff --git a/tests/QS/pyridine.inp b/tests/QS/pyridine.inp index cd1733eb05..0fd6e8e018 100644 --- a/tests/QS/pyridine.inp +++ b/tests/QS/pyridine.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 1.412741 PYRI diff --git a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp index 4a2c472128..e05b6c0996 100644 --- a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp @@ -48,7 +48,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-all-electron/H2O-xrd.inp b/tests/QS/regtest-all-electron/H2O-xrd.inp index 820c8ee209..7a88aa6967 100644 --- a/tests/QS/regtest-all-electron/H2O-xrd.inp +++ b/tests/QS/regtest-all-electron/H2O-xrd.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp index 6559510dcc..41058c2d33 100644 --- a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp @@ -50,7 +50,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp index 28419bc48a..3b2ec6ed35 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp index d6b0bb6d4b..78c345b57d 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp index 4e650e4f37..2793b93e8f 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp index 87165fe857..1fcd036c02 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc b/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc index 4d53a622bd..920c594256 100644 --- a/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc +++ b/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc @@ -97,8 +97,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 - UNIT ANGSTROM + ABC [angstrom] 10.0 10.0 10.0 PERIODIC NONE &END &PRINT diff --git a/tests/QS/regtest-epr-1/NO2-EPR-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-1.inp index 698e2222ff..1db4c9c6ed 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-1.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-2.inp b/tests/QS/regtest-epr-1/NO2-EPR-2.inp index 2099361645..f731b1f731 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-2.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-3.inp b/tests/QS/regtest-epr-1/NO2-EPR-3.inp index c3d92f2d0f..f3580e20d5 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-3.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp index 4ecf6d3e11..57d677a6e9 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-1.inp b/tests/QS/regtest-epr-2/NO2-EPR-1.inp index c8a7dc4ab5..862dba28c1 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-2.inp b/tests/QS/regtest-epr-2/NO2-EPR-2.inp index eb07b79df4..21e7b67e29 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-2.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-3.inp b/tests/QS/regtest-epr-2/NO2-EPR-3.inp index 07741d0beb..8082e16c93 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index ee01e441d7..3c19c592f6 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -84,7 +84,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index c85efe9b6b..19728854ab 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -96,7 +96,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 9d9b8d58d1..2143c43975 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -99,7 +99,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp index 25cbb8b792..9c4790c955 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp @@ -100,7 +100,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 4063a7242a..9d278c40bf 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp index 917a0c0bd9..fd80766146 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp index fb8c569d9c..ecd88672f7 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 5c4a9e3c3d..074c97c739 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index 09d2196146..8b563d4d6b 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -79,7 +79,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &KIND N diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index 8d89de2a86..8ff4bc1347 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -82,7 +82,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index 89fd887140..ee93dd8c7d 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -92,7 +92,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index 0970a38bd6..ec22ec901c 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -84,7 +84,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp index 267960f074..3b9a98205e 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp @@ -85,7 +85,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index a7208bfa3a..cd69c53c76 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -75,7 +75,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index e94def4bf5..5c403afcdc 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -85,7 +85,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp index b55fd3903c..94e9543145 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp @@ -91,7 +91,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp index 54d1e1b18b..b56f58eeff 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp @@ -80,7 +80,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp index d1051debd2..724d11d8eb 100644 --- a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp index a1673cbcdc..0ce981d622 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp index d6941dca71..2bd97a5f82 100644 --- a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_gpw.inp b/tests/QS/regtest-gapw-4/H2O_gpw.inp index a1673cbcdc..0ce981d622 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp index 12ace8240f..3eba52fd27 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw.inp index 6b0a8ae212..cc62cb39bd 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp index a507bae6df..a12bbc8deb 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp index a7eace6b84..4cbac11a79 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp index 6ec5bff779..c6f4d6e973 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp @@ -33,14 +33,14 @@ &END XC &PRINT &GAPW - RHO0_INFORMATION + &RHO0_INFORMATION + &END &END &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/Ne-BP.inp b/tests/QS/regtest-gapw-4/Ne-BP.inp index 6cb8cce32f..2492b0608a 100644 --- a/tests/QS/regtest-gapw-4/Ne-BP.inp +++ b/tests/QS/regtest-gapw-4/Ne-BP.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ne 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/H-gapw-all.inp b/tests/QS/regtest-gapw/H-gapw-all.inp index 9f356341be..c823e48315 100644 --- a/tests/QS/regtest-gapw/H-gapw-all.inp +++ b/tests/QS/regtest-gapw/H-gapw-all.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all.inp b/tests/QS/regtest-gapw/H2O-gapw-all.inp index 45184593df..73d958e4c5 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp index 038bc3f445..5e30684cc8 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp index 658d7ba49b..687a77979e 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp index 7dbbcaff1a..f2e47f84bd 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp index 00c715d444..2bc610801e 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp @@ -46,7 +46,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp index 9a20cce435..860bbd74fd 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp @@ -46,7 +46,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp index d54f19158c..3112ce96b7 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp @@ -34,7 +34,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp index f4816b6494..22714f4b57 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index c858cecc33..54ad712520 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp index fc1fd8184d..d1c574b81e 100644 --- a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index 6a519af425..b6b788a21a 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD S 0.0 0.0 0.104467 diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index d5c70f0892..9cc479f732 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD F 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index b1abd47d95..2af9e2c5fd 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/He2-all.inp b/tests/QS/regtest-gapw/He2-all.inp index c237d83f1d..6202775b91 100644 --- a/tests/QS/regtest-gapw/He2-all.inp +++ b/tests/QS/regtest-gapw/He2-all.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp index ff2064553b..42b11b953c 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index 4b1657dce5..b3de96d9a3 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 12.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index 02d97966b5..29674cf511 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 4.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-12.inp b/tests/QS/regtest-gpw-1/Ar-12.inp index 834118c2ca..2b15c9bbe8 100644 --- a/tests/QS/regtest-gpw-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-1/Ar-12.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 3.0 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index 8c7a7790b4..48a6ba407a 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-3.inp b/tests/QS/regtest-gpw-1/Ar-3.inp index 79008163d9..8404eb407b 100644 --- a/tests/QS/regtest-gpw-1/Ar-3.inp +++ b/tests/QS/regtest-gpw-1/Ar-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index adff2d4677..8a310e300a 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 5b47b1e99e..b9f33a2e7a 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index ec92fe9df7..84c369bd56 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 12.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index b8112894f0..c259894c20 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 12.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index d80396c223..a721ba6314 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index acd2517454..6bb3e37949 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 12.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index a521661883..68bacf0694 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index b726926846..67b949311e 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -46,7 +46,6 @@ @ENDIF &CELL ABC ${2VAL} ${VAL} - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index ef77aab513..c70fa02c78 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 8.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp index c3b1748770..a08fdfad55 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp index 4872d90c0d..5a1414e1d6 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp index 06f002e69b..9580dbd68f 100644 --- a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-fixed.inp b/tests/QS/regtest-gpw-1/H2O-fixed.inp index a782ddc9ea..2bd873358e 100644 --- a/tests/QS/regtest-gpw-1/H2O-fixed.inp +++ b/tests/QS/regtest-gpw-1/H2O-fixed.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index 47d6eee6a5..ec5beedbd7 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-harris.inp b/tests/QS/regtest-gpw-1/H2O-harris.inp index 834805aae5..c45057e574 100644 --- a/tests/QS/regtest-gpw-1/H2O-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-harris.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index 0f46f52eab..d5ae5dddb6 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index 3731ad60c2..5dcdab317d 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 70c184f29b..a7f43dc1c7 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 12.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD K 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 16f720f5d1..605e89dd2a 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.71590 2.5 2.5 diff --git a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp index decb221a27..3cc63e199b 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.58 10.58 10.58 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119040 diff --git a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp index 449ae34a8f..07438a9f90 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.58 10.58 10.58 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119040 diff --git a/tests/QS/regtest-gpw-1/pyridine.inp b/tests/QS/regtest-gpw-1/pyridine.inp index 0b50bb1408..f017494e91 100644 --- a/tests/QS/regtest-gpw-1/pyridine.inp +++ b/tests/QS/regtest-gpw-1/pyridine.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 13.0 9.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 1.412741 PYRI diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp index 2971c36faa..9c68610964 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-gpw-2/Ar-12.inp b/tests/QS/regtest-gpw-2/Ar-12.inp index 1321c869e2..f362072e91 100644 --- a/tests/QS/regtest-gpw-2/Ar-12.inp +++ b/tests/QS/regtest-gpw-2/Ar-12.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/Ar-13.inp b/tests/QS/regtest-gpw-2/Ar-13.inp index 3a0462e225..98079e5d31 100644 --- a/tests/QS/regtest-gpw-2/Ar-13.inp +++ b/tests/QS/regtest-gpw-2/Ar-13.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/H2-vib.inp b/tests/QS/regtest-gpw-2/H2-vib.inp index 2642e3346d..98a378dc38 100644 --- a/tests/QS/regtest-gpw-2/H2-vib.inp +++ b/tests/QS/regtest-gpw-2/H2-vib.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL # Optimized geometry &COORD diff --git a/tests/QS/regtest-gpw-2/H2O-2.inp b/tests/QS/regtest-gpw-2/H2O-2.inp index 52f4cf971f..ebd96505d3 100644 --- a/tests/QS/regtest-gpw-2/H2O-2.inp +++ b/tests/QS/regtest-gpw-2/H2O-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-3.inp b/tests/QS/regtest-gpw-2/H2O-3.inp index 92ef3013b6..7a48eaef84 100644 --- a/tests/QS/regtest-gpw-2/H2O-3.inp +++ b/tests/QS/regtest-gpw-2/H2O-3.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-4.inp b/tests/QS/regtest-gpw-2/H2O-4.inp index c021e85d1e..64686c719b 100644 --- a/tests/QS/regtest-gpw-2/H2O-4.inp +++ b/tests/QS/regtest-gpw-2/H2O-4.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta.inp b/tests/QS/regtest-gpw-2/H2O-meta.inp index 197c6f20ee..eb297e92f7 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp index f4d10f6c93..701e86d6f6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp index 3ec55c60b2..3968319aaa 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp index 24baaef3dc..78075116b5 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp index 5fd6cc7800..3bd01a4dd6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp index 519ed545e4..28e06d9953 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp index edf5c5c2de..d1e56ab26f 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp index 66b6b65ed1..2528858165 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp index 9e4d2dbdae..ff81cd137f 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-tpss.inp b/tests/QS/regtest-gpw-2/H2O-tpss.inp index 5dba98973e..92c60fd6a1 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.934413 diff --git a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp index 1c694e09fe..1486324f48 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.934413 diff --git a/tests/QS/regtest-gpw-2/ZrO.inp b/tests/QS/regtest-gpw-2/ZrO.inp index 02968563dc..b8b29319b2 100644 --- a/tests/QS/regtest-gpw-2/ZrO.inp +++ b/tests/QS/regtest-gpw-2/ZrO.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 1.720000 diff --git a/tests/QS/regtest-gpw-2/dir1/C.inp b/tests/QS/regtest-gpw-2/dir1/C.inp index 5ddd5acda0..282f432c53 100644 --- a/tests/QS/regtest-gpw-2/dir1/C.inp +++ b/tests/QS/regtest-gpw-2/dir1/C.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/hcn_md.inp b/tests/QS/regtest-gpw-2/hcn_md.inp index 4de7520786..b4b5436007 100644 --- a/tests/QS/regtest-gpw-2/hcn_md.inp +++ b/tests/QS/regtest-gpw-2/hcn_md.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp index f301e7d22e..db7109ecac 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp index 849d071362..515f4a358d 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_coord.inp b/tests/QS/regtest-gpw-2/hcn_meta_coord.inp index 0b56e4c4ad..6780d55499 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_coord.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_coord.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_ts.inp b/tests/QS/regtest-gpw-2/hcn_ts.inp index 8155ca21ca..77d9575dab 100644 --- a/tests/QS/regtest-gpw-2/hcn_ts.inp +++ b/tests/QS/regtest-gpw-2/hcn_ts.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.00 10.00 10.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_ts_r.inp b/tests/QS/regtest-gpw-2/hcn_ts_r.inp index 9276bf282f..8b3d6bc333 100644 --- a/tests/QS/regtest-gpw-2/hcn_ts_r.inp +++ b/tests/QS/regtest-gpw-2/hcn_ts_r.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.00 10.00 10.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse.inp b/tests/QS/regtest-gpw-3/2H2O_bsse.inp index 3a367ae625..e06541db95 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp index 813bdd8896..1608034979 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse.inp b/tests/QS/regtest-gpw-3/3H2O_bsse.inp index 43cc1909b1..4dea5a1e6c 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index 086c45a3a2..44a3a1dd15 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 16.0 16.0 16.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/CN-lowdin.inp b/tests/QS/regtest-gpw-3/CN-lowdin.inp index ec4e42784b..f772350997 100644 --- a/tests/QS/regtest-gpw-3/CN-lowdin.inp +++ b/tests/QS/regtest-gpw-3/CN-lowdin.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-3/CN.inp b/tests/QS/regtest-gpw-3/CN.inp index de728e3e23..6322becf91 100644 --- a/tests/QS/regtest-gpw-3/CN.inp +++ b/tests/QS/regtest-gpw-3/CN.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-3/H+-bloechl.inp b/tests/QS/regtest-gpw-3/H+-bloechl.inp index dc12c50c0e..719918f0a5 100644 --- a/tests/QS/regtest-gpw-3/H+-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H+-bloechl.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/regtest-gpw-3/H+.TI.inp b/tests/QS/regtest-gpw-3/H+.TI.inp index 8072e6cac4..d2e911d926 100644 --- a/tests/QS/regtest-gpw-3/H+.TI.inp +++ b/tests/QS/regtest-gpw-3/H+.TI.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.0000 0.0000 0.0000 diff --git a/tests/QS/regtest-gpw-3/H+.inp b/tests/QS/regtest-gpw-3/H+.inp index d9c65dea2f..927b6b47fe 100644 --- a/tests/QS/regtest-gpw-3/H+.inp +++ b/tests/QS/regtest-gpw-3/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index 836f826fc1..9c754e776e 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD H 3.5000 5.1000 4.2000 diff --git a/tests/QS/regtest-gpw-3/H-ROKS.inp b/tests/QS/regtest-gpw-3/H-ROKS.inp index bf2b6dff35..7dc672e6b4 100644 --- a/tests/QS/regtest-gpw-3/H-ROKS.inp +++ b/tests/QS/regtest-gpw-3/H-ROKS.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-ata.inp b/tests/QS/regtest-gpw-3/H2O-ata.inp index 1380d466f2..b59d93b9bc 100644 --- a/tests/QS/regtest-gpw-3/H2O-ata.inp +++ b/tests/QS/regtest-gpw-3/H2O-ata.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp index 5f471f96db..2fe75cd9c1 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp index 5709bca793..e36d340258 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl.inp index ad6c12d9ef..f60af19b84 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp index 6beefa5c30..e5d645a2fb 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp index 19e8e887c5..5b9ac00e7d 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-ref-1.inp b/tests/QS/regtest-gpw-3/H2O-ref-1.inp index f59126165e..79e9a1dcb0 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-1.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &CELL_REF ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-ref-2.inp b/tests/QS/regtest-gpw-3/H2O-ref-2.inp index f4352648a9..01cea2fa53 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-2.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &CELL_REF ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index 71eb2aeeee..1d4681d8f6 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD O 6.000000 6.000000 6.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-xc_none.inp b/tests/QS/regtest-gpw-3/H2O-xc_none.inp index 4f72f1d071..38b4ef7797 100644 --- a/tests/QS/regtest-gpw-3/H2O-xc_none.inp +++ b/tests/QS/regtest-gpw-3/H2O-xc_none.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index 153265f08e..63a646d723 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 4.0 4.0 9.0 - UNIT ANGSTROM &END CELL &COORD H 0.0000 0.0000 0.0000 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index e55a95f45f..043079b293 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 3.0000 3.0000 3.2000 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index 410fa6184d..a65b2c6d60 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 3.0000 3.0000 3.0000 diff --git a/tests/QS/regtest-gpw-3/N-ROKS.inp b/tests/QS/regtest-gpw-3/N-ROKS.inp index 34381de94b..3f817c5824 100644 --- a/tests/QS/regtest-gpw-3/N-ROKS.inp +++ b/tests/QS/regtest-gpw-3/N-ROKS.inp @@ -60,7 +60,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index cad0410d77..f8b69995b6 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &KIND O diff --git a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp index 2058032df7..e876885f19 100644 --- a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp +++ b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp @@ -68,7 +68,6 @@ &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 0.0229908305 0.0248611316 0.0482607864 diff --git a/tests/QS/regtest-gpw-3/dynamics-2.inp b/tests/QS/regtest-gpw-3/dynamics-2.inp index 0c2a6f48a3..83cdd2d5d5 100644 --- a/tests/QS/regtest-gpw-3/dynamics-2.inp +++ b/tests/QS/regtest-gpw-3/dynamics-2.inp @@ -39,8 +39,7 @@ &SUBSYS &CELL - ABC 6.0 6.0 6.0 - UNITS ANGSTROM + ABC [angstrom] 6.0 6.0 6.0 &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/dynamics.inp b/tests/QS/regtest-gpw-3/dynamics.inp index 59a881a253..7bd5d22561 100644 --- a/tests/QS/regtest-gpw-3/dynamics.inp +++ b/tests/QS/regtest-gpw-3/dynamics.inp @@ -39,11 +39,11 @@ &SUBSYS &CELL - ABC 6.0 6.0 6.0 - UNITS ANGSTROM + ABC [angstrom] 6.0 6.0 6.0 &END CELL &COORD + UNIT angstrom O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index f59f89e435..ee42c14689 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.0 6.0 12.0 - UNIT ANGSTROM &END CELL &COORD K 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp index 9ecab62713..b35bb95fe1 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp @@ -24,7 +24,6 @@ A 6.0 0.0 1.0 B 0.0 6.0 0.0 C 0.0 0.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp index cb1af8bc37..ef534dfafc 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp @@ -35,7 +35,6 @@ A 5.0 0.0 3.0 B 1.0 5.0 0.0 C 0.0 2.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.940000 diff --git a/tests/QS/regtest-gpw-4/C2H4-meta.inp b/tests/QS/regtest-gpw-4/C2H4-meta.inp index f65f7fe310..1ff9e12960 100644 --- a/tests/QS/regtest-gpw-4/C2H4-meta.inp +++ b/tests/QS/regtest-gpw-4/C2H4-meta.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0449868417 0.6850619693 diff --git a/tests/QS/regtest-gpw-4/Cu.inp b/tests/QS/regtest-gpw-4/Cu.inp index b166947711..67b68857b7 100644 --- a/tests/QS/regtest-gpw-4/Cu.inp +++ b/tests/QS/regtest-gpw-4/Cu.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD CU 0.0 0.0 -1.5 diff --git a/tests/QS/regtest-gpw-4/H.inp b/tests/QS/regtest-gpw-4/H.inp index 4e65a8cfde..d641b9c062 100644 --- a/tests/QS/regtest-gpw-4/H.inp +++ b/tests/QS/regtest-gpw-4/H.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.757136 0.520545 diff --git a/tests/QS/regtest-gpw-4/H2-geo-1.inp b/tests/QS/regtest-gpw-4/H2-geo-1.inp index 93afd504ef..e9f8754304 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-1.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-2.inp b/tests/QS/regtest-gpw-4/H2-geo-2.inp index 76181023f0..d1ee22ce48 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-2.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-3.inp b/tests/QS/regtest-gpw-4/H2-geo-3.inp index 2bf8626b02..ecc1a715da 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-3.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-4.inp b/tests/QS/regtest-gpw-4/H2-geo-4.inp index 483c14aa84..d6070011fa 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-4.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-4.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index 61bec57be1..2559ebf50f 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-5.inp b/tests/QS/regtest-gpw-4/H2O-5.inp index 790c88587d..d8077eb420 100644 --- a/tests/QS/regtest-gpw-4/H2O-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-5.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-6.inp b/tests/QS/regtest-gpw-4/H2O-6.inp index f25e66e083..8b1e93e7ff 100644 --- a/tests/QS/regtest-gpw-4/H2O-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-6.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-7.inp b/tests/QS/regtest-gpw-4/H2O-7.inp index 621f4d5a51..d83102eea5 100644 --- a/tests/QS/regtest-gpw-4/H2O-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-7.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-8.inp b/tests/QS/regtest-gpw-4/H2O-8.inp index b7b03f7f5c..ccc77cda37 100644 --- a/tests/QS/regtest-gpw-4/H2O-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-8.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/regtest-gpw-4/H2O-9.inp b/tests/QS/regtest-gpw-4/H2O-9.inp index d45314b02e..4497769f63 100644 --- a/tests/QS/regtest-gpw-4/H2O-9.inp +++ b/tests/QS/regtest-gpw-4/H2O-9.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/regtest-gpw-4/H2O-debug-1.inp b/tests/QS/regtest-gpw-4/H2O-debug-1.inp index d0bcf3e184..a8a8af10bf 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-1.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-1.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-2.inp b/tests/QS/regtest-gpw-4/H2O-debug-2.inp index 1bbedec130..8e2df9e344 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-2.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-3.inp b/tests/QS/regtest-gpw-4/H2O-debug-3.inp index 1835530813..0099c80de2 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-3.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-3.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-4.inp b/tests/QS/regtest-gpw-4/H2O-debug-4.inp index 8cc1abfc14..988fa6739f 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-meta_g.inp b/tests/QS/regtest-gpw-4/H2O-meta_g.inp index a7a82fcf0c..64b7779220 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_g.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_g.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp index 7ecc217330..60212d1eef 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp index 294867fb77..430d7307a4 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC XZ - UNIT ANGSTROM &END CELL &COORD O 0.000000 4.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp index fae73c708a..397bf9e890 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 3.000000 4.000000 2.934413 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp index 9d605714d4..5ddaa0f950 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 10.000000 4.000000 2.934413 diff --git a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp index 07e2caf7dd..2f9cc2765b 100644 --- a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp +++ b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 6.0 6.0 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.000000 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/N.inp b/tests/QS/regtest-gpw-4/N.inp index 25e20eaa7f..dc8668fcaa 100644 --- a/tests/QS/regtest-gpw-4/N.inp +++ b/tests/QS/regtest-gpw-4/N.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp index be258e5783..18337017e8 100644 --- a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp +++ b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 3.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-4/basis_none_1.inp b/tests/QS/regtest-gpw-4/basis_none_1.inp index 09a0e44a7e..b95d63c9e1 100644 --- a/tests/QS/regtest-gpw-4/basis_none_1.inp +++ b/tests/QS/regtest-gpw-4/basis_none_1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/basis_none_2.inp b/tests/QS/regtest-gpw-4/basis_none_2.inp index 54446262b5..e377510905 100644 --- a/tests/QS/regtest-gpw-4/basis_none_2.inp +++ b/tests/QS/regtest-gpw-4/basis_none_2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/cell-1.inp b/tests/QS/regtest-gpw-4/cell-1.inp index 3dfafed784..a7463e110b 100644 --- a/tests/QS/regtest-gpw-4/cell-1.inp +++ b/tests/QS/regtest-gpw-4/cell-1.inp @@ -19,10 +19,8 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &CELL_REF ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-4/cell-2.inp b/tests/QS/regtest-gpw-4/cell-2.inp index e8f59651d1..507ce0f6f9 100644 --- a/tests/QS/regtest-gpw-4/cell-2.inp +++ b/tests/QS/regtest-gpw-4/cell-2.inp @@ -20,10 +20,8 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &CELL_REF ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-4/h2o-diag.inp b/tests/QS/regtest-gpw-4/h2o-diag.inp index 0a9de61b30..640abffd24 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp index f0cd3fda6e..d21325ee28 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag.inp b/tests/QS/regtest-gpw-4/h2o-otdiag.inp index 99a9d37712..d579553f20 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index 495dd9e6e3..70b145078c 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.000000 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/test-pdb.inp b/tests/QS/regtest-gpw-4/test-pdb.inp index a3fb70667a..2d9cc02d42 100644 --- a/tests/QS/regtest-gpw-4/test-pdb.inp +++ b/tests/QS/regtest-gpw-4/test-pdb.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 12.0 12.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/QS/regtest-hfx/4H2O-disk.inp b/tests/QS/regtest-hfx/4H2O-disk.inp index a70dd12b72..347d61767a 100644 --- a/tests/QS/regtest-hfx/4H2O-disk.inp +++ b/tests/QS/regtest-hfx/4H2O-disk.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp index a6d50a059f..29e3e4ce39 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp index bea4d5f7be..e7e04ff851 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 560f6a7054..c6c3dd88d8 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index 7daade1031..f22a8c7c6b 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp index d981113a29..adfe2ae849 100644 --- a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/H2O-hfx-1.inp b/tests/QS/regtest-hfx/H2O-hfx-1.inp index 7170e7a73e..4d127784ce 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-1.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-1.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index 9d47cfc0c5..3f9f8c9d0d 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index f57687ee09..50536006ab 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O_pw.inp b/tests/QS/regtest-hfx/H2O_pw.inp index f6994eaade..9abf106c30 100644 --- a/tests/QS/regtest-hfx/H2O_pw.inp +++ b/tests/QS/regtest-hfx/H2O_pw.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 8 8 8 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp index 62c125c9d5..60319564a3 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp @@ -57,7 +57,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp index 3ad2a9a84b..ccd9366d4e 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp index 6c279fda77..5d1a5ed22a 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp index 56186a08ba..2ab38fe5a2 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp index 939aa91493..bac38593d1 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp index 17ae0db67d..b27d033f0c 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp index 03fcee9232..b33cd2899f 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp index 9e64cdd7e0..0d2f935cca 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp index dc8a373dfd..d5292ef4cd 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp index 56d204150d..7225706ea4 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp index 43da37718a..0bd3bf6566 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp index 25d9694c1e..e6a07ee218 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2_PW_HFX.inp b/tests/QS/regtest-hybrid/H2_PW_HFX.inp index 5a0cca296f..953e4d3dff 100644 --- a/tests/QS/regtest-hybrid/H2_PW_HFX.inp +++ b/tests/QS/regtest-hybrid/H2_PW_HFX.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp b/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp index c0e3041362..9c3f076d1d 100644 --- a/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp @@ -80,7 +80,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp index 500dd89b8c..7058a3ac47 100644 --- a/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp index 94904d6d8c..09dba55b82 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp index bd39490e56..039091f376 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp b/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp index 860421377f..0099d17319 100644 --- a/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp @@ -79,7 +79,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp index 49a288ad1e..c70e0c9b9e 100644 --- a/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-lsroks/O2.inp b/tests/QS/regtest-lsroks/O2.inp index e7d1cf3e0a..69adfb0b6b 100644 --- a/tests/QS/regtest-lsroks/O2.inp +++ b/tests/QS/regtest-lsroks/O2.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp index c27e3e26d3..0e0400b6a3 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp index 541036c21c..4f4bbe51ac 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp index 1273a2b45d..7eb50ce4c8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp index 2f24aafef6..c3eff4d572 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp index b790fe5654..2d51477d38 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp index f10866e1ea..1767535b7b 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp index 0fb37639fc..4ff03faa96 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp index 92309afadb..4f40601459 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp index 20cb5dd9f9..3694250644 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp index aa252bbc96..b5b48e5a2e 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp index 7835915277..e3e87f1de4 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp index 8324c3c054..18071bdd4e 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index c11f0d5de7..a8cbff6318 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.5 4.5 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp index decc62da64..4a4f543bf0 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.051368 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp index 4335b66c85..6dc411bbdc 100644 --- a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-4/c2h2_list-1.inp b/tests/QS/regtest-nmr-4/c2h2_list-1.inp index 4c80827f01..722b2dfa52 100644 --- a/tests/QS/regtest-nmr-4/c2h2_list-1.inp +++ b/tests/QS/regtest-nmr-4/c2h2_list-1.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET 6-31G* diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp index 60c5df8fb6..564e9cd9a9 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp index 33708366fc..96ea0bea71 100644 --- a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-4/he-gapw-1.inp b/tests/QS/regtest-nmr-4/he-gapw-1.inp index 365f55995c..57c2504531 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD HE 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp index 807a9fb02d..7d85f3b969 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD HE 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-4/no_list-1.inp b/tests/QS/regtest-nmr-4/no_list-1.inp index 61b023ec10..94bb82aedc 100644 --- a/tests/QS/regtest-nmr-4/no_list-1.inp +++ b/tests/QS/regtest-nmr-4/no_list-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp index 9c399866f9..1a908d62a4 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp index 33708366fc..96ea0bea71 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-2.inp b/tests/QS/regtest-nmr-5/h2o-gapw-2.inp index f797415ad2..b36b5bf4f1 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-2.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-2.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp index 5702d20361..e9b7b226b4 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp index aa5f5fae17..a0145b9833 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp index 32a170f918..15a5f162e5 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp index 15c7a15df7..df545f42f8 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp index 6e1b332f1b..e85d8b3412 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp index 8c012c731c..3569f913d2 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp index d65cc361c5..5584265e97 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp index 7aa68300da..795d15fdc3 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp index 5578151eca..63ce660040 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp index a20b1b482a..c9124b5539 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp index eade0d70de..6ba4aececc 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/h2-gapw-1.inp b/tests/QS/regtest-nmr-6/h2-gapw-1.inp index c137b0ccba..49468210c1 100644 --- a/tests/QS/regtest-nmr-6/h2-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/h2-gapw-1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND H LEBEDEV_GRID 10 diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp index 71082fdaaf..f192f7b542 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp index cfa63acfaa..c7e6c2f858 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-1.inp index cd9c0688a9..471c61153c 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-2.inp b/tests/QS/regtest-nmr-6/no-gapw-2.inp index 0a76e08f8d..80511c5993 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-2.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-3.inp b/tests/QS/regtest-nmr-6/no-gapw-3.inp index 2fd200779d..2e57b64eec 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-3.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-4.inp b/tests/QS/regtest-nmr-6/no-gapw-4.inp index 9b0d2c99c9..39daa95e54 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-4.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp index a956705314..95b7b06a5b 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 6-31G* diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp index 2f7803b7ac..518735fb63 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp @@ -94,7 +94,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -125,7 +124,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp index 7c936ce831..939e73c8ce 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp @@ -94,7 +94,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -125,7 +124,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp index 7945eb2035..165f35f5bb 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp @@ -95,7 +95,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -126,7 +125,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp index 29e2a7f0b4..5d842bbab1 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp index 48f3ce3c90..a7fe2338d1 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp index 19be1b92eb..6439d01bb7 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp index fb5d30ab6b..38ad215a23 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp index 2b74d0f729..58ea8bdbfa 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp index 9030c0dfc5..73c8fbae8a 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp index da71e88a94..d04c52ab60 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp index 10bfdab9bc..4343abb8f6 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp index 7df30350c0..6ca95609c2 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp index 6e20378bee..37b8014361 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp index 13325488a8..00e75a972c 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp index c045af2acd..733ebd044e 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nonortho/graphite-lumo.inp b/tests/QS/regtest-nonortho/graphite-lumo.inp index 401b651540..0257499b38 100644 --- a/tests/QS/regtest-nonortho/graphite-lumo.inp +++ b/tests/QS/regtest-nonortho/graphite-lumo.inp @@ -42,7 +42,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite-stm.inp b/tests/QS/regtest-nonortho/graphite-stm.inp index 0204261177..a31eaa1f7c 100644 --- a/tests/QS/regtest-nonortho/graphite-stm.inp +++ b/tests/QS/regtest-nonortho/graphite-stm.inp @@ -42,7 +42,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite.inp b/tests/QS/regtest-nonortho/graphite.inp index adefad6827..d9ce70587d 100644 --- a/tests/QS/regtest-nonortho/graphite.inp +++ b/tests/QS/regtest-nonortho/graphite.inp @@ -33,7 +33,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite2.inp b/tests/QS/regtest-nonortho/graphite2.inp index 66a5a08bc1..dcfd2fe4c0 100644 --- a/tests/QS/regtest-nonortho/graphite2.inp +++ b/tests/QS/regtest-nonortho/graphite2.inp @@ -33,7 +33,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite3.inp b/tests/QS/regtest-nonortho/graphite3.inp index 2b31939604..2d0b41d8ff 100644 --- a/tests/QS/regtest-nonortho/graphite3.inp +++ b/tests/QS/regtest-nonortho/graphite3.inp @@ -45,7 +45,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-15.inp b/tests/QS/regtest-ot-1/Ar-15.inp index 71b90ee290..6c5545e715 100644 --- a/tests/QS/regtest-ot-1/Ar-15.inp +++ b/tests/QS/regtest-ot-1/Ar-15.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-17.inp b/tests/QS/regtest-ot-1/Ar-17.inp index 9c50651e5e..bb2478c61e 100644 --- a/tests/QS/regtest-ot-1/Ar-17.inp +++ b/tests/QS/regtest-ot-1/Ar-17.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-19.inp b/tests/QS/regtest-ot-1/Ar-19.inp index 45fca56b13..a28fa91571 100644 --- a/tests/QS/regtest-ot-1/Ar-19.inp +++ b/tests/QS/regtest-ot-1/Ar-19.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-21.inp b/tests/QS/regtest-ot-1/Ar-21.inp index d78161912a..f1748abfc6 100644 --- a/tests/QS/regtest-ot-1/Ar-21.inp +++ b/tests/QS/regtest-ot-1/Ar-21.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/H2-1.inp b/tests/QS/regtest-ot-1/H2-1.inp index 97fca110b3..97f76dce28 100644 --- a/tests/QS/regtest-ot-1/H2-1.inp +++ b/tests/QS/regtest-ot-1/H2-1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2-2.inp b/tests/QS/regtest-ot-1/H2-2.inp index 0b0b5d3efa..e749b7093f 100644 --- a/tests/QS/regtest-ot-1/H2-2.inp +++ b/tests/QS/regtest-ot-1/H2-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2-3.inp b/tests/QS/regtest-ot-1/H2-3.inp index bb134dadff..265df1cdf3 100644 --- a/tests/QS/regtest-ot-1/H2-3.inp +++ b/tests/QS/regtest-ot-1/H2-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2O-10.inp b/tests/QS/regtest-ot-1/H2O-10.inp index 280415ebe1..af4dda44b3 100644 --- a/tests/QS/regtest-ot-1/H2O-10.inp +++ b/tests/QS/regtest-ot-1/H2O-10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-7.inp b/tests/QS/regtest-ot-1/H2O-7.inp index 428a6602b1..4da7d508f8 100644 --- a/tests/QS/regtest-ot-1/H2O-7.inp +++ b/tests/QS/regtest-ot-1/H2O-7.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-8.inp b/tests/QS/regtest-ot-1/H2O-8.inp index c5d5db896c..bda4823e88 100644 --- a/tests/QS/regtest-ot-1/H2O-8.inp +++ b/tests/QS/regtest-ot-1/H2O-8.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-9.inp b/tests/QS/regtest-ot-1/H2O-9.inp index 1592095135..8b27c74e57 100644 --- a/tests/QS/regtest-ot-1/H2O-9.inp +++ b/tests/QS/regtest-ot-1/H2O-9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-1.inp b/tests/QS/regtest-ot-1/H2O-OT-1.inp index 46429386c2..5545eaf00c 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-2.inp b/tests/QS/regtest-ot-1/H2O-OT-2.inp index f55ac74dee..78efdf8270 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index b33a959d88..c3693ae56b 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index d770054035..52304031dd 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-5.inp b/tests/QS/regtest-ot-1/H2O-OT-5.inp index 640e0ab3d9..e442fd09e9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-5.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp index e769f89b70..2b0466d634 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp index 44c019db21..39583f8cd8 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp index 6d151fe76f..670227d722 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp index 6fbd0601a5..457f719927 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp index cb473e0e14..dd7936d1d1 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp index fdf340cfab..2e9f6919d9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp index 23499ad854..c91fcfb713 100644 --- a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp index 23499ad854..c91fcfb713 100644 --- a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-bs_input.inp b/tests/QS/regtest-ot-1/H2O-bs_input.inp index 69619cccf9..12d70994e8 100644 --- a/tests/QS/regtest-ot-1/H2O-bs_input.inp +++ b/tests/QS/regtest-ot-1/H2O-bs_input.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 4027251268..006584b0b0 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/TEST_FILES_RESET b/tests/QS/regtest-ot-1/TEST_FILES_RESET index 6e6f50903b..c507906b52 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES_RESET +++ b/tests/QS/regtest-ot-1/TEST_FILES_RESET @@ -486,3 +486,5 @@ H2O-OT-ASPC-6.inp # numerics H2-2.inp H2-3.inp +# numerics +vib-int-mixed.inp diff --git a/tests/QS/regtest-ot-1/dip-mixed.inp b/tests/QS/regtest-ot-1/dip-mixed.inp index ea1be26740..a9a7e4bc36 100644 --- a/tests/QS/regtest-ot-1/dip-mixed.inp +++ b/tests/QS/regtest-ot-1/dip-mixed.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-1/vib-int-mixed.inp b/tests/QS/regtest-ot-1/vib-int-mixed.inp index e5f05453a4..f97a9305a0 100644 --- a/tests/QS/regtest-ot-1/vib-int-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-int-mixed.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-1/vib-mixed.inp b/tests/QS/regtest-ot-1/vib-mixed.inp index 50bb19da59..1284c4815f 100644 --- a/tests/QS/regtest-ot-1/vib-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-mixed.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-2/Al_fermi.inp b/tests/QS/regtest-ot-2/Al_fermi.inp index 0fc56ae276..83cc0fbbd6 100644 --- a/tests/QS/regtest-ot-2/Al_fermi.inp +++ b/tests/QS/regtest-ot-2/Al_fermi.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Al -0.4201082476 -0.4201082770 -0.4201082658 diff --git a/tests/QS/regtest-ot-2/C-sic-1.inp b/tests/QS/regtest-ot-2/C-sic-1.inp index 61a4d953b6..75d77d3e51 100644 --- a/tests/QS/regtest-ot-2/C-sic-1.inp +++ b/tests/QS/regtest-ot-2/C-sic-1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C-sic-2.inp b/tests/QS/regtest-ot-2/C-sic-2.inp index 7a06c81c3c..c2980dd6df 100644 --- a/tests/QS/regtest-ot-2/C-sic-2.inp +++ b/tests/QS/regtest-ot-2/C-sic-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C_fermi.inp b/tests/QS/regtest-ot-2/C_fermi.inp index 57c1dcf11b..1e24a394a9 100644 --- a/tests/QS/regtest-ot-2/C_fermi.inp +++ b/tests/QS/regtest-ot-2/C_fermi.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C_ot.inp b/tests/QS/regtest-ot-2/C_ot.inp index 1fbc589242..88a5dabcf2 100644 --- a/tests/QS/regtest-ot-2/C_ot.inp +++ b/tests/QS/regtest-ot-2/C_ot.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/H-1.inp b/tests/QS/regtest-ot-2/H-1.inp index 37f19fe34d..8e05323d51 100644 --- a/tests/QS/regtest-ot-2/H-1.inp +++ b/tests/QS/regtest-ot-2/H-1.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0000 0.0000 diff --git a/tests/QS/regtest-ot-2/H-2.inp b/tests/QS/regtest-ot-2/H-2.inp index aecde23d0b..53bff24e62 100644 --- a/tests/QS/regtest-ot-2/H-2.inp +++ b/tests/QS/regtest-ot-2/H-2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0000 0.0000 diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index 2db509964e..8909c29cc3 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-dist-1.inp b/tests/QS/regtest-ot-2/H2O-dist-1.inp index e8ced9b4cb..84f1ab8a8d 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-1.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-dist-2.inp b/tests/QS/regtest-ot-2/H2O-dist-2.inp index 5591bbd13d..e16a484669 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-2.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-3.inp b/tests/QS/regtest-ot-2/H2O-dist-3.inp index 5958419538..c85a7fd821 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-3.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-3.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-4.inp b/tests/QS/regtest-ot-2/H2O-dist-4.inp index 0e5854ed0c..ab3d23f3ae 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-4.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-4.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-5.inp b/tests/QS/regtest-ot-2/H2O-dist-5.inp index e27873f7e7..41c22c4285 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-5.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-5.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp index f50aa33d39..c549a18bc2 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp index 7dccce5050..2ef1b776d2 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index 2ab843dddc..809355fa9b 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2_trip.inp b/tests/QS/regtest-ot-2/H2_trip.inp index 92b1921382..13180be7f0 100644 --- a/tests/QS/regtest-ot-2/H2_trip.inp +++ b/tests/QS/regtest-ot-2/H2_trip.inp @@ -30,7 +30,6 @@ &END DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-ot-2/N3-1.inp b/tests/QS/regtest-ot-2/N3-1.inp index 30bb53a859..b614df74a7 100644 --- a/tests/QS/regtest-ot-2/N3-1.inp +++ b/tests/QS/regtest-ot-2/N3-1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-10.inp b/tests/QS/regtest-ot-2/N3-10.inp index 50302a9092..4d8978a6f5 100644 --- a/tests/QS/regtest-ot-2/N3-10.inp +++ b/tests/QS/regtest-ot-2/N3-10.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index 720bbfdb86..3df247f518 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 4efa07e860..645cc4270e 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index 96f013d2d0..5752231706 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index 81bff07b1c..4e460113fc 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index 80161d1451..6fca3373a1 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index cbdc5255c2..74298d0b39 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index 826607a58d..77997737c2 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 5eca878898..60e971afbb 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp index 2ba103cef0..073c04779c 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp index 39d28ff1cd..d7f318a2da 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp index ccc126993c..6002b07ab6 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp index ae519e38ae..0b6b9412cb 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp index 4bb635019d..48d70fa968 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp index be27a05407..f980cb8574 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp index c0ba9d0559..6c44adef53 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp index 5c685f7ec8..b7e736db9d 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp index a0888e0c47..f38e5fc3b8 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp index 7814464a2c..10ec3639b5 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp index 1b5475ad29..3a2dbfce43 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp index b0d4c30936..46836c0f48 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp index a271c8c03f..3cbdbd47a4 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp index 08b25ef006..51edb72102 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp index 0a80d316cb..3ed072d16f 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp index 31da0cb4c6..df69d07851 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp index e82a18094a..dd5092bdf0 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp index 2309f4a971..75138a0bb6 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp index 7df7be45ef..3a67421000 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp index d62408a4db..98b33a217f 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp index 21af548369..4ef47a9f9c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp index e870e6ebb9..e735b2185c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp index 7d90232222..ad35b5a59c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp index 3239cd8c18..5b55a3a666 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp index 2ec9919ede..f2c8636de0 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp index 86ff50e456..d7048cdf94 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp index ff49737172..9c1b351322 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp index 31fa21e450..83759fda9e 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp index fcf792b9f9..9a847f860f 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp index 7d5b1663b8..2c69ae7ace 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp index 707907a80c..f62d9f5c9a 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp index 4943a2d4be..159ea7922f 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp index 834fe45d19..b1f4b798cf 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp index 1bfd76c9c6..5446d36e05 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp index 65ebc6aa5f..00af598212 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp index 0994c011ef..37fa329a4e 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp index 7d41147d92..504d6d4820 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp index 303fc8619e..13c484be53 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp index f37d47c0b0..be16dcd4a5 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp index f37d47c0b0..be16dcd4a5 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp index 5b39016c61..c3adcd8821 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp index 5391539d11..f21c3cf9cd 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp index 2b74ada7ce..895c7ca568 100644 --- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp +++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.665040 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp index eb3de211a0..377c7a6c1f 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp index 5ac443d1a0..54f41cc309 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp index 5846adb8f0..ba212717dc 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp index bac78059b7..7950c2caa6 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp index 52a4b6010a..336ac71356 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp index d8ff86bdca..e03ce640c2 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp index 8b9b63732d..41c5cbc148 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp index 3cc5564949..be4743aa3f 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot/C2H4-init.inp b/tests/QS/regtest-ot/C2H4-init.inp index 6ff7178a37..5632808da6 100644 --- a/tests/QS/regtest-ot/C2H4-init.inp +++ b/tests/QS/regtest-ot/C2H4-init.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/C2H4.inp b/tests/QS/regtest-ot/C2H4.inp index 837c68fe02..d9dafb12c1 100644 --- a/tests/QS/regtest-ot/C2H4.inp +++ b/tests/QS/regtest-ot/C2H4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/H2-BECKE-MD.inp b/tests/QS/regtest-ot/H2-BECKE-MD.inp index 5c3390e68b..199de05749 100644 --- a/tests/QS/regtest-ot/H2-BECKE-MD.inp +++ b/tests/QS/regtest-ot/H2-BECKE-MD.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 3.00 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD H -3.0000065198 0.0 0.0 diff --git a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp index e8edede320..a9b038e013 100644 --- a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp +++ b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 3.00 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD H -3.0000065198 0.0 0.0 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index 119bc31e1d..688dc00f7c 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index b787482285..a2d6b240bc 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 12.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp index e7b06c23d4..00ce14f998 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp index 0fa2366555..075a185042 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-pdos.inp b/tests/QS/regtest-ot/H2O-geo-pdos.inp index 52d6a3bb50..f9e9f0cfe5 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp index 29dc79e61e..3fd04c2fdb 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp index d63987944b..a411f9f8f7 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp index f2b67aba9e..e21b6e89cd 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 8.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 6.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp index e97e3f36b2..56a107a257 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint.inp b/tests/QS/regtest-ot/He2_ddapc_constraint.inp index 84239232f4..b0b0d7b72e 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_lumos.inp b/tests/QS/regtest-ot/He2_lumos.inp index e62cc8c8ba..24513e7a2f 100644 --- a/tests/QS/regtest-ot/He2_lumos.inp +++ b/tests/QS/regtest-ot/He2_lumos.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none.inp b/tests/QS/regtest-ot/He2_none.inp index 090479a7e1..e308376648 100644 --- a/tests/QS/regtest-ot/He2_none.inp +++ b/tests/QS/regtest-ot/He2_none.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_all.inp b/tests/QS/regtest-ot/He2_none_full_all.inp index a84ef850a2..29ef51dd84 100644 --- a/tests/QS/regtest-ot/He2_none_full_all.inp +++ b/tests/QS/regtest-ot/He2_none_full_all.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_inverse.inp b/tests/QS/regtest-ot/He2_none_full_inverse.inp index 700b1813f1..90e5a03b2a 100644 --- a/tests/QS/regtest-ot/He2_none_full_inverse.inp +++ b/tests/QS/regtest-ot/He2_none_full_inverse.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_single.inp b/tests/QS/regtest-ot/He2_none_full_single.inp index 6f66d2d696..26fb8b026a 100644 --- a/tests/QS/regtest-ot/He2_none_full_single.inp +++ b/tests/QS/regtest-ot/He2_none_full_single.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/sic_ddapc_rt.inp b/tests/QS/regtest-ot/sic_ddapc_rt.inp index 8acefdd4bf..d8d592a664 100644 --- a/tests/QS/regtest-ot/sic_ddapc_rt.inp +++ b/tests/QS/regtest-ot/sic_ddapc_rt.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/sic_energy.inp b/tests/QS/regtest-ot/sic_energy.inp index 9a12690993..a07c8fbb64 100644 --- a/tests/QS/regtest-ot/sic_energy.inp +++ b/tests/QS/regtest-ot/sic_energy.inp @@ -49,7 +49,6 @@ &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.0713602979 -1.3157858681 2.4419803831 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp index 073fe7e5a4..00c006f691 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag.inp b/tests/QS/regtest-plus_u/H2O-rks-diag.inp index 6332f08acd..391a0f16b6 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp index 9deeec00bb..f1d46c9b97 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp index 5759eb2d80..c4a0cb64e3 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp index 52891aa31f..285db0136d 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag.inp b/tests/QS/regtest-plus_u/H2O-uks-diag.inp index 723498d288..80b23f0f63 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp index 0cee0c1e15..2fe0932318 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp index de96e16ec7..12117abfec 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp index 8cf791bbf4..5080280a16 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp @@ -62,9 +62,9 @@ &SUBSYS &CELL ABC 4.77556 4.77556 4.77556 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp index 5994e1e62e..9fa6c5aae7 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp @@ -61,9 +61,9 @@ &SUBSYS &CELL ABC 5.9786 5.9786 5.9786 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp index 95aaea384f..284291c3c3 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp @@ -59,9 +59,9 @@ &SUBSYS &CELL ABC 4.796302 4.796302 4.796302 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp index eb8ecbcec0..0edb4bbc0b 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp @@ -61,9 +61,9 @@ &SUBSYS &CELL ABC 6.187 6.187 6.187 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-sym/G_C1.inp b/tests/QS/regtest-sym/G_C1.inp index 05cde493c2..3ad4d14fee 100644 --- a/tests/QS/regtest-sym/G_C1.inp +++ b/tests/QS/regtest-sym/G_C1.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2.inp b/tests/QS/regtest-sym/G_C2.inp index 2f6267dacd..f671dc6e4e 100644 --- a/tests/QS/regtest-sym/G_C2.inp +++ b/tests/QS/regtest-sym/G_C2.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2h.inp b/tests/QS/regtest-sym/G_C2h.inp index 4d8738c8de..a7ee09e046 100644 --- a/tests/QS/regtest-sym/G_C2h.inp +++ b/tests/QS/regtest-sym/G_C2h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2v.inp b/tests/QS/regtest-sym/G_C2v.inp index 813342836a..d7fb8dbee6 100644 --- a/tests/QS/regtest-sym/G_C2v.inp +++ b/tests/QS/regtest-sym/G_C2v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3.inp b/tests/QS/regtest-sym/G_C3.inp index e52402947b..bc1aebd369 100644 --- a/tests/QS/regtest-sym/G_C3.inp +++ b/tests/QS/regtest-sym/G_C3.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3h.inp b/tests/QS/regtest-sym/G_C3h.inp index 8ebe073751..fb1ec4d96b 100644 --- a/tests/QS/regtest-sym/G_C3h.inp +++ b/tests/QS/regtest-sym/G_C3h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3v.inp b/tests/QS/regtest-sym/G_C3v.inp index 6a3723b90d..4472556b32 100644 --- a/tests/QS/regtest-sym/G_C3v.inp +++ b/tests/QS/regtest-sym/G_C3v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4.inp b/tests/QS/regtest-sym/G_C4.inp index 5dbdd2bbc4..11b46311c1 100644 --- a/tests/QS/regtest-sym/G_C4.inp +++ b/tests/QS/regtest-sym/G_C4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4h.inp b/tests/QS/regtest-sym/G_C4h.inp index c4cbf95019..240ff8c74e 100644 --- a/tests/QS/regtest-sym/G_C4h.inp +++ b/tests/QS/regtest-sym/G_C4h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4v.inp b/tests/QS/regtest-sym/G_C4v.inp index 4f8ddcc874..96e62a8714 100644 --- a/tests/QS/regtest-sym/G_C4v.inp +++ b/tests/QS/regtest-sym/G_C4v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5.inp b/tests/QS/regtest-sym/G_C5.inp index ef44b2daaf..fd3d79f559 100644 --- a/tests/QS/regtest-sym/G_C5.inp +++ b/tests/QS/regtest-sym/G_C5.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5h.inp b/tests/QS/regtest-sym/G_C5h.inp index 4d77e59a44..c5254f2a53 100644 --- a/tests/QS/regtest-sym/G_C5h.inp +++ b/tests/QS/regtest-sym/G_C5h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5v.inp b/tests/QS/regtest-sym/G_C5v.inp index a732bae4c6..0f8adde820 100644 --- a/tests/QS/regtest-sym/G_C5v.inp +++ b/tests/QS/regtest-sym/G_C5v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6.inp b/tests/QS/regtest-sym/G_C6.inp index ccabad7cc9..967317730b 100644 --- a/tests/QS/regtest-sym/G_C6.inp +++ b/tests/QS/regtest-sym/G_C6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6h.inp b/tests/QS/regtest-sym/G_C6h.inp index 2ed8fa078d..810b2aeafa 100644 --- a/tests/QS/regtest-sym/G_C6h.inp +++ b/tests/QS/regtest-sym/G_C6h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6v.inp b/tests/QS/regtest-sym/G_C6v.inp index 283e5dd866..6a953659f7 100644 --- a/tests/QS/regtest-sym/G_C6v.inp +++ b/tests/QS/regtest-sym/G_C6v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7.inp b/tests/QS/regtest-sym/G_C7.inp index c7fe74ad4b..535115d5c8 100644 --- a/tests/QS/regtest-sym/G_C7.inp +++ b/tests/QS/regtest-sym/G_C7.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7h.inp b/tests/QS/regtest-sym/G_C7h.inp index b6f91c4693..24f0a61eac 100644 --- a/tests/QS/regtest-sym/G_C7h.inp +++ b/tests/QS/regtest-sym/G_C7h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7v.inp b/tests/QS/regtest-sym/G_C7v.inp index 7d9653d2f2..d96b8c7168 100644 --- a/tests/QS/regtest-sym/G_C7v.inp +++ b/tests/QS/regtest-sym/G_C7v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8.inp b/tests/QS/regtest-sym/G_C8.inp index 505c3faf7a..423ff94e42 100644 --- a/tests/QS/regtest-sym/G_C8.inp +++ b/tests/QS/regtest-sym/G_C8.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8h.inp b/tests/QS/regtest-sym/G_C8h.inp index d51b61e2fd..e8f33a3f04 100644 --- a/tests/QS/regtest-sym/G_C8h.inp +++ b/tests/QS/regtest-sym/G_C8h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8v.inp b/tests/QS/regtest-sym/G_C8v.inp index d16213e7a0..3161ea3a52 100644 --- a/tests/QS/regtest-sym/G_C8v.inp +++ b/tests/QS/regtest-sym/G_C8v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Ci.inp b/tests/QS/regtest-sym/G_Ci.inp index d2e9bbdabd..36b3577b74 100644 --- a/tests/QS/regtest-sym/G_Ci.inp +++ b/tests/QS/regtest-sym/G_Ci.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Cinfv.inp b/tests/QS/regtest-sym/G_Cinfv.inp index bd593cad25..3ee5fa06eb 100644 --- a/tests/QS/regtest-sym/G_Cinfv.inp +++ b/tests/QS/regtest-sym/G_Cinfv.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Cs.inp b/tests/QS/regtest-sym/G_Cs.inp index 0b828f8e67..e74c8bcfcd 100644 --- a/tests/QS/regtest-sym/G_Cs.inp +++ b/tests/QS/regtest-sym/G_Cs.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2.inp b/tests/QS/regtest-sym/G_D2.inp index c5d5cf7cde..54a9817dc0 100644 --- a/tests/QS/regtest-sym/G_D2.inp +++ b/tests/QS/regtest-sym/G_D2.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2d.inp b/tests/QS/regtest-sym/G_D2d.inp index 92aa59cc6d..1c2caca245 100644 --- a/tests/QS/regtest-sym/G_D2d.inp +++ b/tests/QS/regtest-sym/G_D2d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2h.inp b/tests/QS/regtest-sym/G_D2h.inp index ec3d07a8c3..9394fa653a 100644 --- a/tests/QS/regtest-sym/G_D2h.inp +++ b/tests/QS/regtest-sym/G_D2h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3.inp b/tests/QS/regtest-sym/G_D3.inp index 1479566402..aa5b65b88f 100644 --- a/tests/QS/regtest-sym/G_D3.inp +++ b/tests/QS/regtest-sym/G_D3.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3d.inp b/tests/QS/regtest-sym/G_D3d.inp index 3eaeb508b6..0b7c61be81 100644 --- a/tests/QS/regtest-sym/G_D3d.inp +++ b/tests/QS/regtest-sym/G_D3d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3h.inp b/tests/QS/regtest-sym/G_D3h.inp index a4ff7d0e73..ae4fb2ed12 100644 --- a/tests/QS/regtest-sym/G_D3h.inp +++ b/tests/QS/regtest-sym/G_D3h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4.inp b/tests/QS/regtest-sym/G_D4.inp index 2b5fc53645..67138ba5a2 100644 --- a/tests/QS/regtest-sym/G_D4.inp +++ b/tests/QS/regtest-sym/G_D4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4d.inp b/tests/QS/regtest-sym/G_D4d.inp index 4cbfb40b42..e8a2ae6103 100644 --- a/tests/QS/regtest-sym/G_D4d.inp +++ b/tests/QS/regtest-sym/G_D4d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4h.inp b/tests/QS/regtest-sym/G_D4h.inp index 8015d0c663..174f755f78 100644 --- a/tests/QS/regtest-sym/G_D4h.inp +++ b/tests/QS/regtest-sym/G_D4h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5.inp b/tests/QS/regtest-sym/G_D5.inp index d1101f95ee..8153bc014d 100644 --- a/tests/QS/regtest-sym/G_D5.inp +++ b/tests/QS/regtest-sym/G_D5.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5d.inp b/tests/QS/regtest-sym/G_D5d.inp index 1cb199a63a..cf93a8b5ee 100644 --- a/tests/QS/regtest-sym/G_D5d.inp +++ b/tests/QS/regtest-sym/G_D5d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5h.inp b/tests/QS/regtest-sym/G_D5h.inp index 10992b8a75..b1aa2002aa 100644 --- a/tests/QS/regtest-sym/G_D5h.inp +++ b/tests/QS/regtest-sym/G_D5h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6.inp b/tests/QS/regtest-sym/G_D6.inp index dd76724cea..eb0c54467b 100644 --- a/tests/QS/regtest-sym/G_D6.inp +++ b/tests/QS/regtest-sym/G_D6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6d.inp b/tests/QS/regtest-sym/G_D6d.inp index 45c2eb6e2c..3849046bee 100644 --- a/tests/QS/regtest-sym/G_D6d.inp +++ b/tests/QS/regtest-sym/G_D6d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6h.inp b/tests/QS/regtest-sym/G_D6h.inp index 92703dad77..113569aba3 100644 --- a/tests/QS/regtest-sym/G_D6h.inp +++ b/tests/QS/regtest-sym/G_D6h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7.inp b/tests/QS/regtest-sym/G_D7.inp index c4a4a20105..c620cadf61 100644 --- a/tests/QS/regtest-sym/G_D7.inp +++ b/tests/QS/regtest-sym/G_D7.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7d.inp b/tests/QS/regtest-sym/G_D7d.inp index 80add194e7..b1c0177851 100644 --- a/tests/QS/regtest-sym/G_D7d.inp +++ b/tests/QS/regtest-sym/G_D7d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7h.inp b/tests/QS/regtest-sym/G_D7h.inp index 43e028adba..f402fd2a33 100644 --- a/tests/QS/regtest-sym/G_D7h.inp +++ b/tests/QS/regtest-sym/G_D7h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8.inp b/tests/QS/regtest-sym/G_D8.inp index c1a76c5d76..7e0f012a0a 100644 --- a/tests/QS/regtest-sym/G_D8.inp +++ b/tests/QS/regtest-sym/G_D8.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8d.inp b/tests/QS/regtest-sym/G_D8d.inp index ad78b52bbd..845fe78fdc 100644 --- a/tests/QS/regtest-sym/G_D8d.inp +++ b/tests/QS/regtest-sym/G_D8d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8h.inp b/tests/QS/regtest-sym/G_D8h.inp index 55c221644d..43818aa2bb 100644 --- a/tests/QS/regtest-sym/G_D8h.inp +++ b/tests/QS/regtest-sym/G_D8h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Dinfh.inp b/tests/QS/regtest-sym/G_Dinfh.inp index 0539225470..f4a80770ad 100644 --- a/tests/QS/regtest-sym/G_Dinfh.inp +++ b/tests/QS/regtest-sym/G_Dinfh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_I.inp b/tests/QS/regtest-sym/G_I.inp index 404728aa8d..720640265b 100644 --- a/tests/QS/regtest-sym/G_I.inp +++ b/tests/QS/regtest-sym/G_I.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Ih.inp b/tests/QS/regtest-sym/G_Ih.inp index 1d200f3e8c..7afd1e430b 100644 --- a/tests/QS/regtest-sym/G_Ih.inp +++ b/tests/QS/regtest-sym/G_Ih.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Kh.inp b/tests/QS/regtest-sym/G_Kh.inp index 44e6acd388..f5013a56a2 100644 --- a/tests/QS/regtest-sym/G_Kh.inp +++ b/tests/QS/regtest-sym/G_Kh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_O.inp b/tests/QS/regtest-sym/G_O.inp index 134b7a607b..938f8902bf 100644 --- a/tests/QS/regtest-sym/G_O.inp +++ b/tests/QS/regtest-sym/G_O.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Oh.inp b/tests/QS/regtest-sym/G_Oh.inp index f2afe6ab3f..f22a23711c 100644 --- a/tests/QS/regtest-sym/G_Oh.inp +++ b/tests/QS/regtest-sym/G_Oh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S4.inp b/tests/QS/regtest-sym/G_S4.inp index 868d2e18e2..2a5c7003aa 100644 --- a/tests/QS/regtest-sym/G_S4.inp +++ b/tests/QS/regtest-sym/G_S4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S6.inp b/tests/QS/regtest-sym/G_S6.inp index bf26a0ec79..45ece69596 100644 --- a/tests/QS/regtest-sym/G_S6.inp +++ b/tests/QS/regtest-sym/G_S6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S8.inp b/tests/QS/regtest-sym/G_S8.inp index f32e057a5b..65cbff30c3 100644 --- a/tests/QS/regtest-sym/G_S8.inp +++ b/tests/QS/regtest-sym/G_S8.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_T.inp b/tests/QS/regtest-sym/G_T.inp index 57f3aa3c92..2dd66328d3 100644 --- a/tests/QS/regtest-sym/G_T.inp +++ b/tests/QS/regtest-sym/G_T.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Td.inp b/tests/QS/regtest-sym/G_Td.inp index 2bd42b691d..d1e5bdda05 100644 --- a/tests/QS/regtest-sym/G_Td.inp +++ b/tests/QS/regtest-sym/G_Td.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Th.inp b/tests/QS/regtest-sym/G_Th.inp index f0efe5cec5..b182a6aaa4 100644 --- a/tests/QS/regtest-sym/G_Th.inp +++ b/tests/QS/regtest-sym/G_Th.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/c_10_Al3Ni2.inp b/tests/QS/regtest-sym/c_10_Al3Ni2.inp index c9237a8d86..e9de078082 100644 --- a/tests/QS/regtest-sym/c_10_Al3Ni2.inp +++ b/tests/QS/regtest-sym/c_10_Al3Ni2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Al_3 Ni_2 & P(-3)m1-D_{3d}^3 #164 & hP5 & Al_3 Pd_2 from Villars and Calvert, Pearson's Handbook, Vol. I - UNIT SCALED_ANGSTROM A 2.10950000 -3.65376118 .00000000 B 2.10950000 3.65376118 .00000000 C .00000000 .00000000 5.16100000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Al .33333333 .66666667 .64800000 2.10950000 1.21792039 3.34432800 Al .66666667 .33333333 .35200000 2.10950000 -1.21792039 1.81667200 diff --git a/tests/QS/regtest-sym/c_10_BaPtSb.inp b/tests/QS/regtest-sym/c_10_BaPtSb.inp index 03f1de049e..8e6814cec7 100644 --- a/tests/QS/regtest-sym/c_10_BaPtSb.inp +++ b/tests/QS/regtest-sym/c_10_BaPtSb.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 - UNIT SCALED_ANGSTROM A 2.26750000 -3.92742521 .00000000 B 2.26750000 3.92742521 .00000000 C .00000000 .00000000 4.88400000 &END CELL &COORD + SCALED Ba .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pt .33333333 .66666667 .50000000 2.26750000 1.30914174 2.44200000 Sb .66666667 .33333333 .50000000 2.26750000 -1.30914174 2.44200000 diff --git a/tests/QS/regtest-sym/c_10_Bi2Te3.inp b/tests/QS/regtest-sym/c_10_Bi2Te3.inp index 7ae2f0b2b7..9c35d4a5fe 100644 --- a/tests/QS/regtest-sym/c_10_Bi2Te3.inp +++ b/tests/QS/regtest-sym/c_10_Bi2Te3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 - UNIT SCALED_ANGSTROM A 2.19175000 -1.26540750 10.16233330 B 0.00000000 2.53081490 10.16233330 C -2.19175000 -1.26540750 10.16233330 &END CELL &COORD + SCALED Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te 0.21200000 0.21200000 0.21200000 0.00000000 -0.00000002 6.46324398 Te -0.21200000 -0.21200000 -0.21200000 0.00000000 0.00000002 -6.46324398 diff --git a/tests/QS/regtest-sym/c_10_CaC6.inp b/tests/QS/regtest-sym/c_10_CaC6.inp index 1c0ffa2045..a9d5ea7ad5 100644 --- a/tests/QS/regtest-sym/c_10_CaC6.inp +++ b/tests/QS/regtest-sym/c_10_CaC6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaC_6 & R(_3)-D_{3d}^5 #166 (ag) & hR7 & Emery et al. PRB 95, 087003 (2005) - UNIT SCALED_ANGSTROM A 2.16651926 -1.25084048 4.52443283 B 0.00000000 2.50168096 4.52443283 C -2.16651926 -1.25084048 4.52443283 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.50000000 0.16666667 -0.16666667 1.44434618 0.00000001 2.26221642 C -0.16666667 0.50000000 0.16666667 -0.72217310 1.25084048 2.26221642 diff --git a/tests/QS/regtest-sym/c_10_Fe7W6.inp b/tests/QS/regtest-sym/c_10_Fe7W6.inp index 256d30e0f0..4bc07cb729 100644 --- a/tests/QS/regtest-sym/c_10_Fe7W6.inp +++ b/tests/QS/regtest-sym/c_10_Fe7W6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase - UNIT SCALED_ANGSTROM A 2.37850000 -1.37322762 8.61333333 B 0.00000000 2.74645523 8.61333333 C -2.37850000 -1.37322762 8.61333333 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 W 0.16700000 0.16700000 0.16700000 0.00000000 0.00000000 4.31528000 W -0.16700000 -0.16700000 -0.16700000 0.00000000 0.00000000 -4.31528000 diff --git a/tests/QS/regtest-sym/c_10_H3Ho.inp b/tests/QS/regtest-sym/c_10_H3Ho.inp index aa2ca858c3..944167d419 100644 --- a/tests/QS/regtest-sym/c_10_H3Ho.inp +++ b/tests/QS/regtest-sym/c_10_H3Ho.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #H_3 Ho & P(-3)c1-D_{3d}^4 #165 (adfg) & hP24 & Pearsons Handbook III 3829; Allo - UNIT SCALED_ANGSTROM A 3.15400000 -5.46288825 0.00000000 B 3.15400000 5.46288825 0.00000000 C 0.00000000 0.00000000 6.56000000 &END CELL &COORD + SCALED #replave Ho by Fe H 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.64000000 H 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.92000000 diff --git a/tests/QS/regtest-sym/c_10_LiNbO3.inp b/tests/QS/regtest-sym/c_10_LiNbO3.inp index a26dcbc689..955d5c7a8d 100644 --- a/tests/QS/regtest-sym/c_10_LiNbO3.inp +++ b/tests/QS/regtest-sym/c_10_LiNbO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Para-electric LiNbO3 & R(-3)c (#167, D^6_{3d}) & hR10 & Acta Cryst. B50, 405 (1994) - UNIT SCALED_ANGSTROM A 2.64490000 -1.52703373 4.61616667 B 0.00000000 3.05406745 4.61616667 C -2.64490000 -1.52703373 4.61616667 &END CELL &COORD + SCALED Li 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 3.46212500 Li 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 10.38637500 Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_10_Mo2B5.inp b/tests/QS/regtest-sym/c_10_Mo2B5.inp index 7765b16cb8..5049821f7e 100644 --- a/tests/QS/regtest-sym/c_10_Mo2B5.inp +++ b/tests/QS/regtest-sym/c_10_Mo2B5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Mo_2 B_5 & R(-3)m-D_{3d}^5 #166 & hR7 & D8_i & Wyckoff, Crystal Structures, Vol II, pp. 189-90 - UNIT SCALED_ANGSTROM A 1.50550000 -0.86920083 6.97666667 B 0.00000000 1.73840166 6.97666667 C -1.50550000 -0.86920083 6.97666667 &END CELL &COORD + SCALED B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 10.46500000 B 0.33300000 0.33300000 0.33300000 0.00000000 0.00000000 6.96969000 B -0.33300000 -0.33300000 -0.33300000 0.00000000 0.00000000 -6.96969000 diff --git a/tests/QS/regtest-sym/c_10_WC.inp b/tests/QS/regtest-sym/c_10_WC.inp index 42595a9205..e1a8bb62ae 100644 --- a/tests/QS/regtest-sym/c_10_WC.inp +++ b/tests/QS/regtest-sym/c_10_WC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #WC & P-6m2 & #187 & hP2 & B_h - UNIT SCALED_ANGSTROM A 1.45300000 -2.51666982 .00000000 B 1.45300000 2.51666982 .00000000 C .00000000 .00000000 2.83700000 &END CELL &COORD + SCALED W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 C .66666666 .33333333 .50000000 1.45300000 -.83888994 1.41850000 &END COORD diff --git a/tests/QS/regtest-sym/c_10_aB.inp b/tests/QS/regtest-sym/c_10_aB.inp index 45e4a484eb..4daeb4f3b1 100644 --- a/tests/QS/regtest-sym/c_10_aB.inp +++ b/tests/QS/regtest-sym/c_10_aB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 - UNIT SCALED_ANGSTROM A 2.45500000 -1.41739000 4.19000000 B .00000000 2.83479000 4.19000000 C -2.45500000 -1.41739000 4.19000000 &END CELL &COORD + SCALED B .01000011 -.35100021 .01000011 .00000000 -1.02336000 -1.38689000 B .01000077 .01000050 -.35100127 .88626000 .51168000 -1.38689000 B -.35100127 .01000050 .01000077 -.88626000 .51168000 -1.38689000 diff --git a/tests/QS/regtest-sym/c_10_aSm.inp b/tests/QS/regtest-sym/c_10_aSm.inp index 3b9632fc39..71cc3a77ea 100644 --- a/tests/QS/regtest-sym/c_10_aSm.inp +++ b/tests/QS/regtest-sym/c_10_aSm.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Sm & R(-3)m (#166, D^5_{3d}) & hR3 & C19 - UNIT SCALED_ANGSTROM A .00000000 2.09462678 8.73133333 B -1.81400000 -1.04731339 8.73133333 C 1.81400000 -1.04731339 8.73133333 &END CELL &COORD + SCALED #replace Sm by S S .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 S .22222222 .22222222 .22222222 .00000000 .00000000 5.82088889 diff --git a/tests/QS/regtest-sym/c_10_bB.inp b/tests/QS/regtest-sym/c_10_bB.inp index dee705cbc3..4c53252005 100644 --- a/tests/QS/regtest-sym/c_10_bB.inp +++ b/tests/QS/regtest-sym/c_10_bB.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #B_105 & R(-3)m-D_{3d}^5 (#166) & hR105 & Donohue, pp. 61-78 (Hoard et al.) - UNIT SCALED_ANGSTROM A 5.47204349 -3.15928578 7.93704469 B 0.00000000 6.31857156 7.93704469 C -5.47204349 -3.15928578 7.93704469 &END CELL &COORD + SCALED B 0.34980000 0.17580000 0.00480000 1.88785500 -0.00947786 4.20980850 B 0.00480000 0.34980000 0.17580000 -0.93571944 1.63966932 4.20980850 B 0.17580000 0.00480000 0.34980000 -0.95213557 -1.63019146 4.20980850 diff --git a/tests/QS/regtest-sym/c_10_bO2.inp b/tests/QS/regtest-sym/c_10_bO2.inp index f6502cf5cd..52a7366c13 100644 --- a/tests/QS/regtest-sym/c_10_bO2.inp +++ b/tests/QS/regtest-sym/c_10_bO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta O_2 & R(-3)m-D_{3d}^5 #166 & hR2 & Meier and Helmholdt, PRB 29, 1387 (1984) - UNIT SCALED_ANGSTROM A 1.64450000 -0.94945252 3.76033333 B 0.00000000 1.89890504 3.76033333 C -1.64450000 -0.94945252 3.76033333 &END CELL &COORD + SCALED O 0.05430000 0.05430000 0.05430000 0.00000000 0.00000000 0.61255830 O -0.05430000 -0.05430000 -0.05430000 0.00000000 0.00000000 -0.61255830 &END COORD diff --git a/tests/QS/regtest-sym/c_10_caswellsiverite.inp b/tests/QS/regtest-sym/c_10_caswellsiverite.inp index a97bcaee18..f70f8c2ae9 100644 --- a/tests/QS/regtest-sym/c_10_caswellsiverite.inp +++ b/tests/QS/regtest-sym/c_10_caswellsiverite.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 - UNIT SCALED_ANGSTROM A 1.75500000 -1.01324972 6.52333333 B 0.00000000 2.02649944 6.52333333 C -1.75500000 -1.01324972 6.52333333 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Na 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 9.78500000 S 0.26400000 0.26400000 0.26400000 0.00000000 0.00000000 5.16648000 diff --git a/tests/QS/regtest-sym/c_10_hgraphite.inp b/tests/QS/regtest-sym/c_10_hgraphite.inp index 8baa6ab4ef..aabde5710b 100644 --- a/tests/QS/regtest-sym/c_10_hgraphite.inp +++ b/tests/QS/regtest-sym/c_10_hgraphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (rhombohedral) & R(-3)m & D_{3d}^5 & #166 & hR2 & Wyckoff Vol. I, p. 27 - UNIT SCALED_ANGSTROM A 1.22832727 -0.70917508 3.34686537 B 0.00000000 1.41835016 3.34686537 C -1.22832727 -0.70917508 3.34686537 &END CELL &COORD + SCALED C 0.16666667 0.16666667 0.16666667 0.00000000 0.00000000 1.67343269 C -0.16666667 -0.16666667 -0.16666667 0.00000000 0.00000000 -1.67343269 &END COORD diff --git a/tests/QS/regtest-sym/c_10_omega.inp b/tests/QS/regtest-sym/c_10_omega.inp index 67bb5c879a..df096b55d8 100644 --- a/tests/QS/regtest-sym/c_10_omega.inp +++ b/tests/QS/regtest-sym/c_10_omega.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega - UNIT SCALED_ANGSTROM A 2.40000000 -4.15692194 .00000000 B 2.40000000 4.15692194 .00000000 C .00000000 .00000000 2.92800000 &END CELL &COORD + SCALED Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Zr .33333333 .66666667 .55000000 2.40000000 1.38564065 1.61040000 Zr .66666667 .33333333 .45000000 2.40000000 -1.38564065 1.31760000 diff --git a/tests/QS/regtest-sym/c_12_Al2CdS4.inp b/tests/QS/regtest-sym/c_12_Al2CdS4.inp index 721a94b1f3..f3266f3593 100644 --- a/tests/QS/regtest-sym/c_12_Al2CdS4.inp +++ b/tests/QS/regtest-sym/c_12_Al2CdS4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 Cd S_4 & I(-4) #82 S^2_4 & E3 & tI14 - UNIT SCALED_ANGSTROM A 5.56400000 .00000000 .00000000 B .00000000 5.56400000 .00000000 C 2.78200000 2.78200000 5.16000000 &END CELL &COORD + SCALED Cd .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Al .50000000 .50000000 .00000000 2.78200000 2.78200000 -.00000000 Al -.25000000 .25000000 .50000000 -.00000000 2.78200000 2.58000000 diff --git a/tests/QS/regtest-sym/c_12_BPO4.inp b/tests/QS/regtest-sym/c_12_BPO4.inp index e139249aec..98942013b0 100644 --- a/tests/QS/regtest-sym/c_12_BPO4.inp +++ b/tests/QS/regtest-sym/c_12_BPO4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BPO_4 & I(-4)-S_4^2 #82 & tI12 & H0_7 & Strukturbericht III, 92-3 - UNIT SCALED_ANGSTROM A 4.33200000 0.00000000 0.00000000 B 0.00000000 4.33200000 0.00000000 C 2.16600000 2.16600000 3.32000000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B -0.25000000 0.25000000 0.50000000 0.00000000 2.16600000 1.66000000 O 0.00700000 0.12900000 0.26200000 0.59781600 1.12632000 0.86984000 diff --git a/tests/QS/regtest-sym/c_13_MoNi4.inp b/tests/QS/regtest-sym/c_13_MoNi4.inp index 5fe242ee3d..1bb08c7322 100644 --- a/tests/QS/regtest-sym/c_13_MoNi4.inp +++ b/tests/QS/regtest-sym/c_13_MoNi4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV - UNIT SCALED_ANGSTROM A 5.72000000 0.00000000 0.00000000 B 0.00000000 5.72000000 0.00000000 C 2.86000000 2.86000000 1.78200000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.20000000 0.40000000 0.00000000 1.14400000 2.28800000 0.00000000 Ni -0.40000000 0.20000000 0.00000000 -2.28800000 1.14400000 0.00000000 diff --git a/tests/QS/regtest-sym/c_13_PdS.inp b/tests/QS/regtest-sym/c_13_PdS.inp index 752d7340a8..8bcda3f283 100644 --- a/tests/QS/regtest-sym/c_13_PdS.inp +++ b/tests/QS/regtest-sym/c_13_PdS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 - UNIT SCALED_ANGSTROM A 6.42900000 0.00000000 0.00000000 B 0.00000000 6.42900000 0.00000000 C 0.00000000 0.00000000 6.66100000 &END CELL &COORD + SCALED Pd 0.00000000 0.50000000 0.00000000 0.00000000 3.21450000 0.00000000 Pd 0.50000000 0.00000000 0.50000000 3.21450000 0.00000000 3.33050000 Pd 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.66525000 diff --git a/tests/QS/regtest-sym/c_13_Te4Ti5.inp b/tests/QS/regtest-sym/c_13_Te4Ti5.inp index 286126f0f5..5badbc8e74 100644 --- a/tests/QS/regtest-sym/c_13_Te4Ti5.inp +++ b/tests/QS/regtest-sym/c_13_Te4Ti5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys - UNIT SCALED_ANGSTROM A -5.08200000 5.08200000 1.88600000 B 5.08200000 -5.08200000 1.88600000 C 5.08200000 5.08200000 -1.88600000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te 0.27970000 0.05890000 0.33860000 0.59865960 2.84287080 0.00000000 Te -0.27970000 -0.05890000 -0.33860000 -0.59865960 -2.84287080 0.00000000 diff --git a/tests/QS/regtest-sym/c_14_ST12.inp b/tests/QS/regtest-sym/c_14_ST12.inp index 63be406d45..de16c85ed3 100644 --- a/tests/QS/regtest-sym/c_14_ST12.inp +++ b/tests/QS/regtest-sym/c_14_ST12.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ST12 Si & P 4_3 2_1 2 (D^8_4) #96 & tP12 - UNIT SCALED_ANGSTROM A 5.51889100 0.00000000 0.00000000 B 0.00000000 5.51889100 0.00000000 C 0.00000000 0.00000000 6.95380200 &END CELL &COORD + SCALED Si 0.09120003 0.09120003 0.00000000 0.50332300 0.50332300 0.00000000 Si -0.09120003 -0.09120003 0.50000000 -0.50332300 -0.50332300 3.47690100 Si 0.40880007 0.59119993 0.75000007 2.25612300 3.26276800 5.21535200 diff --git a/tests/QS/regtest-sym/c_14_cristaobalite.inp b/tests/QS/regtest-sym/c_14_cristaobalite.inp index 977e467000..c119f4dc6b 100644 --- a/tests/QS/regtest-sym/c_14_cristaobalite.inp +++ b/tests/QS/regtest-sym/c_14_cristaobalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 - UNIT SCALED_ANGSTROM A 4.97800000 .00000000 .00000000 B .00000000 4.97800000 .00000000 C .00000000 .00000000 6.94800000 &END CELL &COORD + SCALED Si .30004000 .30004000 .00000000 1.49359912 1.49359912 .00000000 Si -.30004000 -.30004000 .50000000 -1.49359912 -1.49359912 3.47400000 Si .19996000 .80004000 .25000000 .99540088 3.98259912 1.73700000 diff --git a/tests/QS/regtest-sym/c_14_keatite.inp b/tests/QS/regtest-sym/c_14_keatite.inp index f3040f15f7..d849cc6246 100644 --- a/tests/QS/regtest-sym/c_14_keatite.inp +++ b/tests/QS/regtest-sym/c_14_keatite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL # - UNIT SCALED_ANGSTROM A 7.45600000 0.00000000 0.00000000 B 0.00000000 7.45600000 0.00000000 C 0.00000000 0.00000000 8.60400000 &END CELL &COORD + SCALED Si 0.41000000 0.41000000 0.00000000 3.05696000 3.05696000 0.00000000 Si -0.41000000 -0.41000000 0.50000000 -3.05696000 -3.05696000 4.30200000 Si 0.09000000 -0.09000000 0.25000000 0.67104000 -0.67104000 2.15100000 diff --git a/tests/QS/regtest-sym/c_15_BaS3.inp b/tests/QS/regtest-sym/c_15_BaS3.inp index ced6ab6b2b..2c084003e7 100644 --- a/tests/QS/regtest-sym/c_15_BaS3.inp +++ b/tests/QS/regtest-sym/c_15_BaS3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BaS_3 & D0_{17} & P(-4)2_1m-D_{2d}^3 #113 (ace) & tP8 & Pearsons Handbook II 17 - UNIT SCALED_ANGSTROM A 6.88100000 0.00000000 0.00000000 B 0.00000000 6.88100000 0.00000000 C 0.00000000 0.00000000 4.17700000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ba 0.50000000 0.50000000 0.00000000 3.44050000 3.44050000 0.00000000 S 0.00000000 0.50000000 0.20680000 0.00000000 3.44050000 0.86380360 diff --git a/tests/QS/regtest-sym/c_15_PZT.inp b/tests/QS/regtest-sym/c_15_PZT.inp index ee4a3448df..4051aa4cf7 100644 --- a/tests/QS/regtest-sym/c_15_PZT.inp +++ b/tests/QS/regtest-sym/c_15_PZT.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb Zr_{.52} Ti_{.48} O_3 & P4mm-C_{4v}^1 #99 & tP5 & Noheda et al., PRB 61, 868 - UNIT SCALED_ANGSTROM A 4.04600000 0.00000000 0.00000000 B 0.00000000 4.04600000 0.00000000 C 0.00000000 0.00000000 4.13940000 &END CELL &COORD + SCALED Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zr 0.50000000 0.50000000 0.45170000 2.02300000 2.02300000 1.86976698 O 0.50000000 0.50000000 -0.10270000 2.02300000 2.02300000 -0.42511638 diff --git a/tests/QS/regtest-sym/c_15_chalcopyrite.inp b/tests/QS/regtest-sym/c_15_chalcopyrite.inp index de605e7adf..3d678c01ac 100644 --- a/tests/QS/regtest-sym/c_15_chalcopyrite.inp +++ b/tests/QS/regtest-sym/c_15_chalcopyrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 - UNIT SCALED_ANGSTROM A 5.28640000 .00000000 .00000000 B .00000000 5.28640000 .00000000 C 2.64320000 2.64320000 5.20510000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu -.25000000 .25000000 .50000000 .00000000 2.64320000 2.60255000 Fe .50000000 .50000000 .00000000 2.64320000 2.64320000 .00000000 diff --git a/tests/QS/regtest-sym/c_15_stannite.inp b/tests/QS/regtest-sym/c_15_stannite.inp index 51085489cd..1229c29dff 100644 --- a/tests/QS/regtest-sym/c_15_stannite.inp +++ b/tests/QS/regtest-sym/c_15_stannite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Fe S_4 Sn & I(-4)2m (#121) & tI16 & H2_6 & Stannite - UNIT SCALED_ANGSTROM A 5.44900000 0.00000000 0.00000000 B 0.00000000 5.44900000 0.00000000 C 2.72450000 2.72450000 5.37850000 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.50000000 0.50000000 0.00000000 2.72450000 2.72450000 0.00000000 Cu -0.25000000 0.25000000 0.50000000 0.00000000 2.72450000 2.68925000 diff --git a/tests/QS/regtest-sym/c_17_Al2Cu.inp b/tests/QS/regtest-sym/c_17_Al2Cu.inp index 52af72b1d3..87fcce4e45 100644 --- a/tests/QS/regtest-sym/c_17_Al2Cu.inp +++ b/tests/QS/regtest-sym/c_17_Al2Cu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 - UNIT SCALED_ANGSTROM A 6.06300000 0.00000000 0.00000000 B 0.00000000 6.06300000 0.00000000 C 3.03150000 3.03150000 2.43600000 &END CELL &COORD + SCALED Cu -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.21800000 Cu 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.21800000 Al 0.15410000 0.65410000 0.00000000 0.93430830 3.96580830 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_Al3Ti.inp b/tests/QS/regtest-sym/c_17_Al3Ti.inp index bbfc38591f..6542b07b23 100644 --- a/tests/QS/regtest-sym/c_17_Al3Ti.inp +++ b/tests/QS/regtest-sym/c_17_Al3Ti.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 - UNIT SCALED_ANGSTROM A 3.84800000 0.00000000 0.00000000 B 0.00000000 3.84800000 0.00000000 C 1.92400000 1.92400000 4.29800000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al 0.50000000 0.50000000 0.00000000 1.92400000 1.92400000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 1.92400000 2.14900000 diff --git a/tests/QS/regtest-sym/c_17_Al3Zr.inp b/tests/QS/regtest-sym/c_17_Al3Zr.inp index 87f39c1a2e..100cb7f4f0 100644 --- a/tests/QS/regtest-sym/c_17_Al3Zr.inp +++ b/tests/QS/regtest-sym/c_17_Al3Zr.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_3 Zr & I4/mmmm-D_{4h}^{17} #139 & tI16 & D0_{23} & Pearson's Handbook Vol. I p. 1038 - UNIT SCALED_ANGSTROM A 4.06500000 0.00000000 0.00000000 B 0.00000000 4.06500000 0.00000000 C 2.03250000 2.03250000 8.65800000 &END CELL &COORD + SCALED Al 0.00000000 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 Al 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 2.03250000 4.32900000 diff --git a/tests/QS/regtest-sym/c_17_Al4Ba.inp b/tests/QS/regtest-sym/c_17_Al4Ba.inp index de488fc10a..3cfa552804 100644 --- a/tests/QS/regtest-sym/c_17_Al4Ba.inp +++ b/tests/QS/regtest-sym/c_17_Al4Ba.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_4 Ba & I4/mmm-D_{4h}^17 #139 & tI10 & D2_e & Pearon's Alloys pp. 484-5 - UNIT SCALED_ANGSTROM A 4.54198200 0.00000000 0.00000000 B 0.00000000 4.54198200 0.00000000 C 2.27099100 2.27099100 5.56354000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 2.27099100 2.78177000 Al 0.25000000 -0.25000000 0.50000000 2.27099100 0.00000000 2.78177000 diff --git a/tests/QS/regtest-sym/c_17_AsCuSiZr.inp b/tests/QS/regtest-sym/c_17_AsCuSiZr.inp index bfbf3960a2..84337ea208 100644 --- a/tests/QS/regtest-sym/c_17_AsCuSiZr.inp +++ b/tests/QS/regtest-sym/c_17_AsCuSiZr.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCuSiZr & P4/nmm-D_{4h}^7 #129 (abc^2) & tP8 & Origin Choice 1 & J Solid State Chem. 11, 161 (1974) - UNIT SCALED_ANGSTROM A 3.67360000 0.00000000 0.00000000 B 0.00000000 3.67360000 0.00000000 C 0.00000000 0.00000000 9.57120000 &END CELL &COORD + SCALED Si 0.25000000 0.75000000 0.00000000 0.91840000 2.75520000 0.00000000 Si 0.75000000 0.25000000 0.00000000 2.75520000 0.91840000 0.00000000 Cu 0.25000000 0.75000000 0.50000000 0.91840000 2.75520000 4.78560000 diff --git a/tests/QS/regtest-sym/c_17_AuCu.inp b/tests/QS/regtest-sym/c_17_AuCu.inp index ad65250d4c..13c5165370 100644 --- a/tests/QS/regtest-sym/c_17_AuCu.inp +++ b/tests/QS/regtest-sym/c_17_AuCu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AuCu & P4/mmm (#123) & tP4 & L1_0 - UNIT SCALED_ANGSTROM A 1.98150000 -1.98150000 .00000000 B 1.98150000 1.98150000 .00000000 C .00000000 .00000000 3.67100000 &END CELL &COORD + SCALED Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu .50000000 .50000000 .50000000 1.98150000 .00000000 1.83550000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_B50.inp b/tests/QS/regtest-sym/c_17_B50.inp index 8f84770da6..ce8383a849 100644 --- a/tests/QS/regtest-sym/c_17_B50.inp +++ b/tests/QS/regtest-sym/c_17_B50.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #T-50 Boron & P4_2/nnm (#134) D^{12}_{4h}& tP50 & T-50 Boron (2nd setting) & Donohue, pp. 48-56 - UNIT SCALED_ANGSTROM A 8.75600000 0.00000000 0.00000000 B 0.00000000 8.75600000 0.00000000 C 0.00000000 0.00000000 5.07800000 &END CELL &COORD + SCALED B -0.25000000 0.25000000 0.25000000 -2.18900000 2.18900000 1.26950000 B 0.25000000 -0.25000000 -0.25000000 2.18900000 -2.18900000 -1.26950000 B 0.00480000 -0.49520000 0.33400000 0.04202880 -4.33597120 1.69605200 diff --git a/tests/QS/regtest-sym/c_17_BCT5Si.inp b/tests/QS/regtest-sym/c_17_BCT5Si.inp index 9866507eca..3a2f2dc97b 100644 --- a/tests/QS/regtest-sym/c_17_BCT5Si.inp +++ b/tests/QS/regtest-sym/c_17_BCT5Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Five-fold coordinated body-centered tetragonal lattice (tI4) I4/mmm (#139) - UNIT SCALED_ANGSTROM A 3.31264958 .00000000 .00000000 B .00000000 3.31264958 .00000000 C 1.65632479 1.65632479 2.97926791 &END CELL &COORD + SCALED Si .19400000 .19400000 -.38800000 .00000000 .00000000 -1.15595595 Si -.19400000 -.19400000 .38800000 .00000000 .00000000 1.15595595 &END COORD diff --git a/tests/QS/regtest-sym/c_17_Cu2Sb.inp b/tests/QS/regtest-sym/c_17_Cu2Sb.inp index 615eb3dfa9..b262c895b7 100644 --- a/tests/QS/regtest-sym/c_17_Cu2Sb.inp +++ b/tests/QS/regtest-sym/c_17_Cu2Sb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 - UNIT SCALED_ANGSTROM A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.99200000 0.00000000 C 0.00000000 0.00000000 6.09100000 &END CELL &COORD + SCALED Cu 0.75000000 0.25000000 0.00000000 2.99400000 0.99800000 0.00000000 Cu 0.25000000 0.75000000 0.00000000 0.99800000 2.99400000 0.00000000 Cu 0.25000000 0.25000000 0.27000000 0.99800000 0.99800000 1.64457000 diff --git a/tests/QS/regtest-sym/c_17_CuTi3.inp b/tests/QS/regtest-sym/c_17_CuTi3.inp index 7ef729c46b..ca79fc2aad 100644 --- a/tests/QS/regtest-sym/c_17_CuTi3.inp +++ b/tests/QS/regtest-sym/c_17_CuTi3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 - UNIT SCALED_ANGSTROM A 4.15800000 .00000000 .00000000 B .00000000 4.15800000 .00000000 C .00000000 .00000000 3.59400000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ti .50000000 .50000000 .00000000 2.07900000 2.07900000 .00000000 Ti .00000000 .50000000 .50000000 .00000000 2.07900000 1.79700000 diff --git a/tests/QS/regtest-sym/c_17_Ga2Hf.inp b/tests/QS/regtest-sym/c_17_Ga2Hf.inp index 46aeba99d3..b247dcc1e7 100644 --- a/tests/QS/regtest-sym/c_17_Ga2Hf.inp +++ b/tests/QS/regtest-sym/c_17_Ga2Hf.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_2 Hf & I4_1/amd & #141 & tI24 - UNIT SCALED_ANGSTROM A 4.04600000 .00000000 .00000000 B .00000000 4.04600000 .00000000 C 2.02300000 2.02300000 12.72300000 &END CELL &COORD + SCALED Ga -.25000000 -.25000000 .50000000 .00000000 .00000000 6.36150000 Ga .25000000 .25000000 -.50000000 .00000000 .00000000 -6.36150000 Ga -.50000000 0.00000000 1.00000000 .00000000 2.02300000 12.72300000 diff --git a/tests/QS/regtest-sym/c_17_HoCoGa5.inp b/tests/QS/regtest-sym/c_17_HoCoGa5.inp index cc5a9bae83..198b6befac 100644 --- a/tests/QS/regtest-sym/c_17_HoCoGa5.inp +++ b/tests/QS/regtest-sym/c_17_HoCoGa5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 - UNIT SCALED_ANGSTROM A 4.20700000 0.00000000 0.00000000 B 0.00000000 4.20700000 0.00000000 C 0.00000000 0.00000000 6.79500000 &END CELL &COORD + SCALED #replace Ho by Cd Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Co 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.39750000 diff --git a/tests/QS/regtest-sym/c_17_In.inp b/tests/QS/regtest-sym/c_17_In.inp index 11ee7b4dfb..dd22666a4f 100644 --- a/tests/QS/regtest-sym/c_17_In.inp +++ b/tests/QS/regtest-sym/c_17_In.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 - UNIT SCALED_ANGSTROM A 3.25127698 0.00000000 0.00000000 B 0.00000000 3.25127698 0.00000000 C 1.62563849 1.62563849 2.47350000 &END CELL &COORD + SCALED In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_17_In2S3.inp b/tests/QS/regtest-sym/c_17_In2S3.inp index 0b56d6ccc7..2db6edf272 100644 --- a/tests/QS/regtest-sym/c_17_In2S3.inp +++ b/tests/QS/regtest-sym/c_17_In2S3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta In2S3 & I4_1/amd-D_{4h}^{19} #141 (ceh^4) & tI80 & Rampersadh et al., Phys - UNIT SCALED_ANGSTROM A 7.61720000 0.00000000 0.00000000 B 0.00000000 7.61720000 0.00000000 C 3.80860000 3.80860000 16.16535000 &END CELL &COORD + SCALED In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 In 0.00000000 -0.50000000 1.00000000 3.80860000 0.00000000 16.16535000 In 0.00000000 0.50000000 0.50000000 1.90430000 5.71290000 8.08267500 diff --git a/tests/QS/regtest-sym/c_17_Ir3Si.inp b/tests/QS/regtest-sym/c_17_Ir3Si.inp index b4a0966c4d..713c818a25 100644 --- a/tests/QS/regtest-sym/c_17_Ir3Si.inp +++ b/tests/QS/regtest-sym/c_17_Ir3Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ir_3 Si & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Villars and Calvert, Pearson's Handbook IV 4125 - UNIT SCALED_ANGSTROM A 5.22200000 0.00000000 0.00000000 B 0.00000000 5.22200000 0.00000000 C 2.61100000 2.61100000 3.97700000 &END CELL &COORD + SCALED Si -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.98850000 Si 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.98850000 Ir -0.25000000 0.25000000 0.50000000 0.00000000 2.61100000 1.98850000 diff --git a/tests/QS/regtest-sym/c_17_Mn12Th.inp b/tests/QS/regtest-sym/c_17_Mn12Th.inp index 06fa92296c..ad89dc8621 100644 --- a/tests/QS/regtest-sym/c_17_Mn12Th.inp +++ b/tests/QS/regtest-sym/c_17_Mn12Th.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b - UNIT SCALED_ANGSTROM A 8.74000000 0.00000000 0.00000000 B 0.00000000 8.74000000 0.00000000 C 4.37000000 4.37000000 2.47500000 &END CELL &COORD + SCALED #replace Th by Zr Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.00000000 0.00000000 0.50000000 2.18500000 2.18500000 1.23750000 diff --git a/tests/QS/regtest-sym/c_17_Mn3O4.inp b/tests/QS/regtest-sym/c_17_Mn3O4.inp index d333d3414a..0efb82ac4b 100644 --- a/tests/QS/regtest-sym/c_17_Mn3O4.inp +++ b/tests/QS/regtest-sym/c_17_Mn3O4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_3 O_4 & I4_1/amd-D_{4h}^{19} #141 (adh) & tI28 & Pearsons Handbook IV 4347 - UNIT SCALED_ANGSTROM A 5.75000000 0.00000000 0.00000000 B 0.00000000 5.75000000 0.00000000 C 2.87500000 2.87500000 4.71000000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn -0.25000000 0.25000000 0.50000000 0.00000000 2.87500000 2.35500000 Mn 0.37500000 -0.37500000 0.25000000 2.87500000 -1.43750000 1.17750000 diff --git a/tests/QS/regtest-sym/c_17_MoB.inp b/tests/QS/regtest-sym/c_17_MoB.inp index c3eb0e9028..f589654273 100644 --- a/tests/QS/regtest-sym/c_17_MoB.inp +++ b/tests/QS/regtest-sym/c_17_MoB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 - UNIT SCALED_ANGSTROM A 3.10500000 0.00000000 0.00000000 B 0.00000000 3.10500000 0.00000000 C 1.55250000 1.55250000 8.48500000 &END CELL &COORD + SCALED B -0.35200000 -0.35200000 0.70400000 0.00000000 0.00000000 5.97344000 B -0.60200000 -0.10200000 0.20400000 -1.55250000 0.00000000 1.73094000 B 0.10200000 -0.39800000 0.79600000 1.55250000 0.00000000 6.75406000 diff --git a/tests/QS/regtest-sym/c_17_MoSi2.inp b/tests/QS/regtest-sym/c_17_MoSi2.inp index 42a863d04c..9d09bbe635 100644 --- a/tests/QS/regtest-sym/c_17_MoSi2.inp +++ b/tests/QS/regtest-sym/c_17_MoSi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C11_b & MoSi_2 & I4/mmm & D_{4h}^{17} & #139 & tI6 & Pearson's Alloys, pp. 589- - UNIT SCALED_ANGSTROM A 3.20300000 0.00000000 0.00000000 B 0.00000000 3.20300000 0.00000000 C 1.60150000 1.60150000 3.92750000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.33333333 0.33333333 0.33333333 1.60149998 1.60149998 1.30916665 Si -0.33333333 -0.33333333 -0.33333333 -1.60149998 -1.60149998 -1.30916665 diff --git a/tests/QS/regtest-sym/c_17_N2.inp b/tests/QS/regtest-sym/c_17_N2.inp index 4c602895e1..14adfeaaf5 100644 --- a/tests/QS/regtest-sym/c_17_N2.inp +++ b/tests/QS/regtest-sym/c_17_N2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 - UNIT SCALED_ANGSTROM A 3.95700000 0.00000000 0.00000000 B 0.00000000 3.95700000 0.00000000 C 0.00000000 0.00000000 5.10900000 &END CELL &COORD + SCALED N 0.09800000 0.09800000 0.00000000 0.38778600 0.38778600 0.00000000 N -0.09800000 -0.09800000 0.00000000 -0.38778600 -0.38778600 0.00000000 N 0.40200000 0.59800000 0.50000000 1.59071400 2.36628600 2.55450000 diff --git a/tests/QS/regtest-sym/c_17_NbNi8.inp b/tests/QS/regtest-sym/c_17_NbNi8.inp index 979167a048..2bd22f108e 100644 --- a/tests/QS/regtest-sym/c_17_NbNi8.inp +++ b/tests/QS/regtest-sym/c_17_NbNi8.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp - UNIT SCALED_ANGSTROM A -3.73352380 3.73352380 1.76000000 B 3.73352380 -3.73352380 1.76000000 C 3.73352380 3.73352380 -1.76000000 &END CELL &COORD + SCALED Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.33333333 0.33333333 0.66666667 2.48901587 2.48901587 0.00000000 Ni -0.33333333 -0.33333333 -0.66666667 -2.48901587 -2.48901587 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_NbP.inp b/tests/QS/regtest-sym/c_17_NbP.inp index 280df60cd7..967475464b 100644 --- a/tests/QS/regtest-sym/c_17_NbP.inp +++ b/tests/QS/regtest-sym/c_17_NbP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NbP & I4_1/amd (#141) & tI8 & "40" - UNIT SCALED_ANGSTROM A 3.32500000 .00000000 .00000000 B .00000000 3.32500000 .00000000 C 1.66250000 1.66250000 5.69000000 &END CELL &COORD + SCALED Nb -.12500000 .62500000 .25000000 .00000000 2.49375000 1.42250000 Nb -.87500000 -.62500000 1.75000000 .00000000 .83125000 9.95750000 P -.37500000 -.12500000 .75000000 .00000000 .83125000 4.26750000 diff --git a/tests/QS/regtest-sym/c_17_PPr4.inp b/tests/QS/regtest-sym/c_17_PPr4.inp index 1c24129f0e..857fd8619d 100644 --- a/tests/QS/regtest-sym/c_17_PPr4.inp +++ b/tests/QS/regtest-sym/c_17_PPr4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #PPrS_4 & I4/acd (#142) D_{4h}^{20} & tI96 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 10.91400000 0.00000000 0.00000000 B 0.00000000 10.91400000 0.00000000 C 5.45700000 5.45700000 9.68050000 &END CELL &COORD + SCALED #replace Pr by Nb Nb -0.37500000 -0.12500000 -0.25000000 -5.45700000 -2.72850000 -2.42012500 Nb 0.37500000 0.12500000 0.25000000 5.45700000 2.72850000 2.42012500 diff --git a/tests/QS/regtest-sym/c_17_PbO.inp b/tests/QS/regtest-sym/c_17_PbO.inp index 6c5f799c41..3c2a80a3d3 100644 --- a/tests/QS/regtest-sym/c_17_PbO.inp +++ b/tests/QS/regtest-sym/c_17_PbO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb O & P4/nmm & #129 & tP4 & B10 - UNIT SCALED_ANGSTROM A 3.99980000 .00000000 .00000000 B .00000000 3.99980000 .00000000 C .00000000 .00000000 5.06540000 &END CELL &COORD + SCALED O .25000000 .75000000 .00000000 .99995000 2.99985000 .00000000 O .75000000 .25000000 .00000000 2.99985000 .99995000 .00000000 Pb .25000000 .25000000 .23420006 .99995000 .99995000 1.18631700 diff --git a/tests/QS/regtest-sym/c_17_PtS.inp b/tests/QS/regtest-sym/c_17_PtS.inp index 43c91ed613..89cc1a5234 100644 --- a/tests/QS/regtest-sym/c_17_PtS.inp +++ b/tests/QS/regtest-sym/c_17_PtS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 - UNIT SCALED_ANGSTROM A 3.47010000 0.00000000 0.00000000 B 0.00000000 3.47010000 0.00000000 C 0.00000000 0.00000000 6.10920000 &END CELL &COORD + SCALED Pt 0.00000000 0.50000000 0.00000000 0.00000000 1.73505000 0.00000000 Pt 0.50000000 0.00000000 0.50000000 1.73505000 0.00000000 3.05460000 S 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.52730000 diff --git a/tests/QS/regtest-sym/c_17_SeTl.inp b/tests/QS/regtest-sym/c_17_SeTl.inp index 533f006c91..5154b6d270 100644 --- a/tests/QS/regtest-sym/c_17_SeTl.inp +++ b/tests/QS/regtest-sym/c_17_SeTl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlKTe_2 for SeTl & I4/mcm-D_{4h}^{18} #140 & tI16 & B37 & Pearson's Handbook V. I, p. 891 - UNIT SCALED_ANGSTROM A 8.77000000 0.00000000 0.00000000 B 0.00000000 8.77000000 0.00000000 C 4.38500000 4.38500000 3.35500000 &END CELL &COORD + SCALED K -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.67750000 K 0.25000000 0.25000000 0.50000000 4.38500000 4.38500000 1.67750000 Al -0.25000000 0.25000000 0.50000000 0.00000000 4.38500000 1.67750000 diff --git a/tests/QS/regtest-sym/c_17_Si2U3.inp b/tests/QS/regtest-sym/c_17_Si2U3.inp index 1c07f8e8b0..e0abf05c24 100644 --- a/tests/QS/regtest-sym/c_17_Si2U3.inp +++ b/tests/QS/regtest-sym/c_17_Si2U3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si_2 U_3 & P4/mbm-D_{4h}^5 #127 & tP10 & D5_a & Structure Reports, v. 11, p. 28 - UNIT SCALED_ANGSTROM A 7.32990000 0.00000000 0.00000000 B 0.00000000 7.32990000 0.00000000 C 0.00000000 0.00000000 3.90040000 &END CELL &COORD + SCALED #replace U by Cr Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cr 0.50000000 0.50000000 0.00000000 3.66495000 3.66495000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_SiU3.inp b/tests/QS/regtest-sym/c_17_SiU3.inp index 5ee6e45def..28d2557d31 100644 --- a/tests/QS/regtest-sym/c_17_SiU3.inp +++ b/tests/QS/regtest-sym/c_17_SiU3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SiU_3 & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Zachariasen, Am. Cryst. 2, 94 (1949) - UNIT SCALED_ANGSTROM A 6.02900000 0.00000000 0.00000000 B 0.00000000 6.02900000 0.00000000 C 3.01450000 3.01450000 4.34800000 &END CELL &COORD + SCALED #replace U by C C -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 2.17400000 C 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -2.17400000 diff --git a/tests/QS/regtest-sym/c_17_TCC.inp b/tests/QS/regtest-sym/c_17_TCC.inp index 36b1620f29..c5ec4bcd85 100644 --- a/tests/QS/regtest-sym/c_17_TCC.inp +++ b/tests/QS/regtest-sym/c_17_TCC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C in (I4/mmm; #139) Peter Schultz's 4-fold coordinated 4 member rings - UNIT SCALED_ANGSTROM A 4.33184000 .00000000 .00000000 B .00000000 4.33184000 .00000000 C 2.16592000 2.16592000 1.24346000 &END CELL &COORD + SCALED C .18033000 .18033000 .00000000 .78116071 .78116071 .00000000 C -.18033000 .18033000 .00000000 -.78116071 .78116071 .00000000 C -.18033000 -.18033000 .00000000 -.78116071 -.78116071 .00000000 diff --git a/tests/QS/regtest-sym/c_17_ThH2.inp b/tests/QS/regtest-sym/c_17_ThH2.inp index 369733b800..027985d440 100644 --- a/tests/QS/regtest-sym/c_17_ThH2.inp +++ b/tests/QS/regtest-sym/c_17_ThH2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Th H_2 & I4/mmm & #139 & D_{4h}^{17} & tI6 & L'2 - UNIT SCALED_ANGSTROM A 4.10000000 0.00000000 0.00000000 B 0.00000000 4.10000000 0.00000000 C 2.05000000 2.05000000 2.51500000 &END CELL &COORD + SCALED #replace Th by Zr Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 H -0.25000000 0.25000000 0.50000000 0.00000000 2.05000000 1.25750000 diff --git a/tests/QS/regtest-sym/c_17_V4Zn5.inp b/tests/QS/regtest-sym/c_17_V4Zn5.inp index 73214cdaad..821efbb8af 100644 --- a/tests/QS/regtest-sym/c_17_V4Zn5.inp +++ b/tests/QS/regtest-sym/c_17_V4Zn5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 - UNIT SCALED_ANGSTROM A 8.91000000 0.00000000 0.00000000 B 0.00000000 8.91000000 0.00000000 C 4.45500000 4.45500000 1.61200000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.32800000 0.32800000 0.00000000 2.92248000 2.92248000 0.00000000 Zn -0.32800000 -0.32800000 0.00000000 -2.92248000 -2.92248000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_aPa.inp b/tests/QS/regtest-sym/c_17_aPa.inp index fdded157f4..92fa8309f3 100644 --- a/tests/QS/regtest-sym/c_17_aPa.inp +++ b/tests/QS/regtest-sym/c_17_aPa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pa & I4/mmm-D_{4h}^{17} #139 & tI2 & A_a & Pearson (Alloys) 562 - UNIT SCALED_ANGSTROM A 3.92500000 0.00000000 0.00000000 B 0.00000000 3.92500000 0.00000000 C 1.96250000 1.96250000 1.61900000 &END CELL &COORD + SCALED #replace Pa by Ti Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_anatase.inp b/tests/QS/regtest-sym/c_17_anatase.inp index c17bf990b2..22aee4398d 100644 --- a/tests/QS/regtest-sym/c_17_anatase.inp +++ b/tests/QS/regtest-sym/c_17_anatase.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 (Anatase) & I4_1/amd -- D_{4h}^{19} (#141) & tI6 & C5 & Horn et al., Z. - UNIT SCALED_ANGSTROM A 3.78420000 0.00000000 0.00000000 B 0.00000000 3.78420000 0.00000000 C 1.89210000 1.89210000 4.75730000 &END CELL &COORD + SCALED Ti -0.12500000 0.62500000 0.25000000 0.00000000 2.83815000 1.18932500 Ti 0.12500000 0.37500000 0.75000000 1.89210000 2.83815000 3.56797500 O -0.08310000 0.16690000 0.16620000 0.00000000 0.94605000 0.79066326 diff --git a/tests/QS/regtest-sym/c_17_bBeO.inp b/tests/QS/regtest-sym/c_17_bBeO.inp index 7e58978598..b7691ecdfa 100644 --- a/tests/QS/regtest-sym/c_17_bBeO.inp +++ b/tests/QS/regtest-sym/c_17_bBeO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-BeO & tP8 & P4_2/mnm - D_{4h}^{14} #136 (fg) & D. K. Smith et al., Acta Cryst. 18, 393 (1965) - UNIT SCALED_ANGSTROM A 4.75000000 0.00000000 0.00000000 B 0.00000000 4.75000000 0.00000000 C 0.00000000 0.00000000 2.74000000 &END CELL &COORD + SCALED O 0.33600000 0.33600000 0.00000000 1.59600000 1.59600000 0.00000000 O -0.33600000 -0.33600000 0.00000000 -1.59600000 -1.59600000 0.00000000 O 0.16400000 0.83600000 0.50000000 0.77900000 3.97100000 1.37000000 diff --git a/tests/QS/regtest-sym/c_17_bNp.inp b/tests/QS/regtest-sym/c_17_bNp.inp index d5bb84edf4..a0375fda30 100644 --- a/tests/QS/regtest-sym/c_17_bNp.inp +++ b/tests/QS/regtest-sym/c_17_bNp.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Np & P4/nmm (D^7_{4h}) #129 & tP4 & A_d & Donohue, p. 154 - UNIT SCALED_ANGSTROM A 4.89700000 .00000000 .00000000 B .00000000 4.89700000 .00000000 C .00000000 .00000000 3.38800000 &END CELL &COORD + SCALED #replace Np by Mn Mn .25000000 .75000000 .00000000 1.22425000 3.67275000 .00000000 Mn .75000000 .25000000 .00000000 3.67275000 1.22425000 .00000000 diff --git a/tests/QS/regtest-sym/c_17_bSn.inp b/tests/QS/regtest-sym/c_17_bSn.inp index c3b8de39f0..bf7f6a6e9c 100644 --- a/tests/QS/regtest-sym/c_17_bSn.inp +++ b/tests/QS/regtest-sym/c_17_bSn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #A5 (beta-Sn) & tI4 & I4_1/amd (#141) & Pearson (Alloys) 311 - UNIT SCALED_ANGSTROM A 5.83200000 .00000000 .00000000 B .00000000 5.83200000 .00000000 C 2.91600000 2.91600000 1.59060000 &END CELL &COORD + SCALED Sn -.12500000 -.37500000 .25000000 .00000000 -1.45800000 .39765000 Sn .12500000 .37500000 -.25000000 .00000000 1.45800000 -.39765000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_bU.inp b/tests/QS/regtest-sym/c_17_bU.inp index 63e7a0be50..6da414a9f9 100644 --- a/tests/QS/regtest-sym/c_17_bU.inp +++ b/tests/QS/regtest-sym/c_17_bU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-U & tP30 & P4_2/mnm -- D_{4h}^{14} (#136) & Donohue, p. 141 - UNIT SCALED_ANGSTROM A 10.75900000 0.00000000 0.00000000 B 0.00000000 10.75900000 0.00000000 C 0.00000000 0.00000000 5.65600000 &END CELL &COORD + SCALED #replace U by H H 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.82800000 H 0.50000000 0.50000000 0.00000000 5.37950000 5.37950000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_gCuTi.inp b/tests/QS/regtest-sym/c_17_gCuTi.inp index 880fee9f44..e3de5f638f 100644 --- a/tests/QS/regtest-sym/c_17_gCuTi.inp +++ b/tests/QS/regtest-sym/c_17_gCuTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma CuTi & P4/nmm & #129 & tP4 & B11 - UNIT SCALED_ANGSTROM A 3.10800000 .00000000 .00000000 B .00000000 3.10800000 .00000000 C .00000000 .00000000 5.88700000 &END CELL &COORD + SCALED Cu -.25000000 .25000000 .10000000 -.77700000 .77700000 .58870000 Cu .25000000 -.25000000 -.10000000 .77700000 -.77700000 -.58870000 Ti -.25000000 .25000000 .64999151 -.77700000 .77700000 3.82650000 diff --git a/tests/QS/regtest-sym/c_17_rutile.inp b/tests/QS/regtest-sym/c_17_rutile.inp index f7558129ee..e07c61dabc 100644 --- a/tests/QS/regtest-sym/c_17_rutile.inp +++ b/tests/QS/regtest-sym/c_17_rutile.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 & P4_2/mnm-D_{4h}^14 #136 & Rutile & tP6 & C4 & Wyckoff Vol I. pp. 250-2 - UNIT SCALED_ANGSTROM A 4.59373000 0.00000000 0.00000000 B 0.00000000 4.59373000 0.00000000 C 0.00000000 0.00000000 2.95812000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ti 0.50000000 0.50000000 0.50000000 2.29686500 2.29686500 1.47906000 O 0.30530000 0.30530000 0.00000000 1.40246577 1.40246577 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_sCrFe.inp b/tests/QS/regtest-sym/c_17_sCrFe.inp index 903bb87d6c..edff6709b2 100644 --- a/tests/QS/regtest-sym/c_17_sCrFe.inp +++ b/tests/QS/regtest-sym/c_17_sCrFe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #sigma CrFe (disordered) & P4_2/mnm - D_{4h}^{14} #136 & D8_b & tP30 & Pearson's - UNIT SCALED_ANGSTROM A 8.79660000 0.00000000 0.00000000 B 0.00000000 8.79660000 0.00000000 C 0.00000000 0.00000000 4.55820000 &END CELL &COORD + SCALED Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pd 0.50000000 0.50000000 0.50000000 4.39830000 4.39830000 2.27910000 Rh 0.39864000 0.39864000 0.00000000 3.50667662 3.50667662 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_zircon.inp b/tests/QS/regtest-sym/c_17_zircon.inp index 6ef1b226f4..813e75ea76 100644 --- a/tests/QS/regtest-sym/c_17_zircon.inp +++ b/tests/QS/regtest-sym/c_17_zircon.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Zr Si O_4 & Zircon & I4_1/amd & D_{4h}^{19} & #141 & cP12 & Robinson et al. Ame - UNIT SCALED_ANGSTROM A 6.60700000 0.00000000 0.00000000 B 0.00000000 6.60700000 0.00000000 C 3.30350000 3.30350000 2.99100000 &END CELL &COORD + SCALED Zr -0.12500000 -0.37500000 0.25000000 0.00000000 -1.65175000 0.74775000 Zr 0.12500000 0.37500000 -0.25000000 0.00000000 1.65175000 -0.74775000 Si -0.37500000 -0.12500000 -0.25000000 -3.30350000 -1.65175000 -0.74775000 diff --git a/tests/QS/regtest-sym/c_1_AsKSe2.inp b/tests/QS/regtest-sym/c_1_AsKSe2.inp index db5c367919..7165ef67c2 100644 --- a/tests/QS/regtest-sym/c_1_AsKSe2.inp +++ b/tests/QS/regtest-sym/c_1_AsKSe2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsKSe_2 & P1 (#1, C^1_1) & aP16 & Pearson's Handbook I, 1164 - UNIT SCALED_ANGSTROM A 6.55800000 0.00000000 0.00000000 B -2.29693588 12.41734551 0.00000000 C -1.97409838 -1.57179078 6.04874577 &END CELL &COORD + SCALED As 0.59500000 0.17700000 0.85030000 1.81687650 0.86137646 5.14324853 As 0.45560000 0.44240000 0.87740000 0.23958645 4.11434442 5.30716954 As 0.28840000 0.67670000 0.15500000 0.03100544 8.15919014 0.93755559 diff --git a/tests/QS/regtest-sym/c_1_FeS2.inp b/tests/QS/regtest-sym/c_1_FeS2.inp index 28f0358c8e..2aa254aa43 100644 --- a/tests/QS/regtest-sym/c_1_FeS2.inp +++ b/tests/QS/regtest-sym/c_1_FeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #FeS_2 & P1 (#1, C^1_1) & aP12 - UNIT SCALED_ANGSTROM A 5.41700000 0.00000000 0.00000000 B 0.00000000 5.41700000 0.00000000 C 0.00000000 0.00000000 5.41700000 &END CELL &COORD + SCALED Fe 0.00100000 0.00200000 0.00300000 0.00541700 0.01083400 0.01625100 Fe 0.49660000 0.00010000 0.50360000 2.69008220 0.00054170 2.72800120 Fe 0.50010000 0.50200000 0.00110000 2.70904170 2.71933400 0.00595870 diff --git a/tests/QS/regtest-sym/c_21_CrSi2.inp b/tests/QS/regtest-sym/c_21_CrSi2.inp index 114dd262c4..12820aa80d 100644 --- a/tests/QS/regtest-sym/c_21_CrSi2.inp +++ b/tests/QS/regtest-sym/c_21_CrSi2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CrSi_2 & Use Ge_2 Ta parameters & P6_222 (#180, D^4_6) & hP9 & C40 - UNIT SCALED_ANGSTROM A 2.46900000 -4.27643344 0.00000000 B 2.46900000 4.27643344 0.00000000 C 0.00000000 0.00000000 6.73000000 &END CELL &COORD + SCALED Ta 0.50000000 0.00000000 0.50000000 1.23450000 -2.13821672 3.36500000 Ta 0.00000000 0.50000000 0.16666667 1.23450000 2.13821672 1.12166669 Ta 0.50000000 0.50000000 0.83333333 2.46900000 0.00000000 5.60833331 diff --git a/tests/QS/regtest-sym/c_21_Mg2Ni.inp b/tests/QS/regtest-sym/c_21_Mg2Ni.inp index 07a3a04460..15cf903dc2 100644 --- a/tests/QS/regtest-sym/c_21_Mg2Ni.inp +++ b/tests/QS/regtest-sym/c_21_Mg2Ni.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg_2 Ni & P6_222-D_6^4 #180 & hP18 & Villars and Calvert, Pearson's Handbook IV - UNIT SCALED_ANGSTROM A 2.60535000 -4.51259857 0.00000000 B 2.60535000 4.51259857 0.00000000 C 0.00000000 0.00000000 13.24370000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.62185000 Ni 0.00000000 0.00000000 0.16666667 0.00000000 0.00000000 2.20728334 Ni 0.00000000 0.00000000 -0.16666667 0.00000000 0.00000000 -2.20728334 diff --git a/tests/QS/regtest-sym/c_21_bainite.inp b/tests/QS/regtest-sym/c_21_bainite.inp index 98ecf825a6..e79a248e91 100644 --- a/tests/QS/regtest-sym/c_21_bainite.inp +++ b/tests/QS/regtest-sym/c_21_bainite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 - UNIT SCALED_ANGSTROM A 2.38350000 -4.12834310 0.00000000 B 2.38350000 4.12834310 0.00000000 C 0.00000000 0.00000000 4.35400000 &END CELL &COORD + SCALED C 0.33333330 0.66666670 0.75000000 2.38350000 1.37611464 3.26550000 C 0.66666670 0.33333330 0.25000000 2.38350000 -1.37611464 1.08850000 Fe 0.33300000 0.00000000 0.00000000 0.79370550 -1.37473825 0.00000000 diff --git a/tests/QS/regtest-sym/c_21_bquartz.inp b/tests/QS/regtest-sym/c_21_bquartz.inp index 6d29b1db99..1ed245f75a 100644 --- a/tests/QS/regtest-sym/c_21_bquartz.inp +++ b/tests/QS/regtest-sym/c_21_bquartz.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SiO_2 & beta quartz & P6_{2}22-D_6^4 #180 (cj) & hP9 & Kihara, European J. of Mineralogy 2, 63 (1990) & T = 848 K - UNIT SCALED_ANGSTROM A 2.49825000 -4.32709593 0.00000000 B 2.49825000 4.32709593 0.00000000 C 0.00000000 0.00000000 5.45700000 &END CELL &COORD + SCALED Si 0.50000000 0.00000000 0.00000000 1.24912500 -2.16354796 0.00000000 Si 0.00000000 0.50000000 0.66666667 1.24912500 2.16354796 3.63800002 Si 0.50000000 0.50000000 0.33333333 2.49825000 0.00000000 1.81899998 diff --git a/tests/QS/regtest-sym/c_22_Al5C3N.inp b/tests/QS/regtest-sym/c_22_Al5C3N.inp index 007321fbac..cb22aa4b4e 100644 --- a/tests/QS/regtest-sym/c_22_Al5C3N.inp +++ b/tests/QS/regtest-sym/c_22_Al5C3N.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 - UNIT SCALED_ANGSTROM A 1.64000000 -2.84056332 0.00000000 B 1.64000000 2.84056332 0.00000000 C 0.00000000 0.00000000 21.55000000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.15000000 0.00000000 0.00000000 3.23250000 Al 0.00000000 0.00000000 0.65000000 0.00000000 0.00000000 14.00750000 Al 0.33333333 0.66666667 0.04450000 1.64000000 0.94685444 0.95897500 diff --git a/tests/QS/regtest-sym/c_22_BN.inp b/tests/QS/regtest-sym/c_22_BN.inp index c97883c0ad..0e934552ec 100644 --- a/tests/QS/regtest-sym/c_22_BN.inp +++ b/tests/QS/regtest-sym/c_22_BN.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exagerated z - UNIT SCALED_ANGSTROM A 1.25500000 -2.17372376 0.00000000 B 1.25500000 2.17372376 0.00000000 C 0.00000000 0.00000000 6.70000000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35000000 B 0.33333333 0.66666667 0.10000000 1.25500000 0.72457459 0.67000000 diff --git a/tests/QS/regtest-sym/c_22_bgraphite.inp b/tests/QS/regtest-sym/c_22_bgraphite.inp index a86b41b719..47833c225e 100644 --- a/tests/QS/regtest-sym/c_22_bgraphite.inp +++ b/tests/QS/regtest-sym/c_22_bgraphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (buckled hexagonal) & P6_3mc & C_{6h}^4 & #186 & hP4 & Wyckoff Vol. I, p. 26 - UNIT SCALED_ANGSTROM A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.34800000 C 0.33333333 0.66666667 0.10000000 1.22800000 0.70898613 0.66960000 diff --git a/tests/QS/regtest-sym/c_22_moissanite4.inp b/tests/QS/regtest-sym/c_22_moissanite4.inp index 5c308349a1..2e9aa869d2 100644 --- a/tests/QS/regtest-sym/c_22_moissanite4.inp +++ b/tests/QS/regtest-sym/c_22_moissanite4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-4H) & P6_3mc-C_{6v}^4 #186 & hP8 & Bauer et al., Acta Cryst A 57, 60 (2001) - UNIT SCALED_ANGSTROM A 1.54025500 -2.66779992 0.00000000 B 1.54025500 2.66779992 0.00000000 C 0.00000000 0.00000000 10.08480000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 5.04240000 C 0.00000000 0.00000000 0.18750000 0.00000000 0.00000000 1.89090000 diff --git a/tests/QS/regtest-sym/c_22_moissanite6.inp b/tests/QS/regtest-sym/c_22_moissanite6.inp index 54ba68b8ac..ba120b308f 100644 --- a/tests/QS/regtest-sym/c_22_moissanite6.inp +++ b/tests/QS/regtest-sym/c_22_moissanite6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-6H) P6_3mc (C^4_{6v}, #186) & hP12 & W subs for Si - UNIT SCALED_ANGSTROM A 1.54035000 -2.66796446 .00000000 B 1.54035000 2.66796446 .00000000 C .00000000 .00000000 15.11740000 &END CELL &COORD + SCALED C .00000000 .00000000 .12540000 .00000000 .00000000 1.89572196 C .00000000 .00000000 .62540000 .00000000 .00000000 9.45442196 W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_22_wurzite.inp b/tests/QS/regtest-sym/c_22_wurzite.inp index fd9ee777ce..590ed017cc 100644 --- a/tests/QS/regtest-sym/c_22_wurzite.inp +++ b/tests/QS/regtest-sym/c_22_wurzite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Wurtzite & B4 & ZnS & P6_3mc #186 & hP4 - UNIT SCALED_ANGSTROM A 1.91135000 -3.31055531 0.00000000 B 1.91135000 3.31055531 0.00000000 C 0.00000000 0.00000000 6.26070000 &END CELL &COORD + SCALED Zn 0.33333333 0.66666667 0.00000000 1.91135000 1.10351844 0.00000000 Zn 0.66666667 0.33333333 0.50000000 1.91135000 -1.10351844 3.13035000 S 0.33333333 0.66666667 0.37480000 1.91135000 1.10351844 2.34651036 diff --git a/tests/QS/regtest-sym/c_23_Fe2P.inp b/tests/QS/regtest-sym/c_23_Fe2P.inp index c3f2754074..6bb2ff7c57 100644 --- a/tests/QS/regtest-sym/c_23_Fe2P.inp +++ b/tests/QS/regtest-sym/c_23_Fe2P.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Fe_2P & C22 & hP9 & P(-6)2m-D_{3h}^3 #183 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 2.93375000 -5.08140406 0.00000000 B 2.93375000 5.08140406 0.00000000 C 0.00000000 0.00000000 3.45810000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72905000 P 0.33333333 0.66666667 0.00000000 2.93375000 1.69380135 0.00000000 P 0.66666667 0.33333333 0.00000000 2.93375000 -1.69380135 0.00000000 diff --git a/tests/QS/regtest-sym/c_23_KAgCN2.inp b/tests/QS/regtest-sym/c_23_KAgCN2.inp index a9de1fadb1..245002e792 100644 --- a/tests/QS/regtest-sym/c_23_KAgCN2.inp +++ b/tests/QS/regtest-sym/c_23_KAgCN2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KAg(CN)_2 & P(-3)1c-D_{3d}^2 #163 & hP36 & F5_10 & Strukturbereicht III p. 82-3 - UNIT SCALED_ANGSTROM A 3.69200000 -6.39473158 0.00000000 B 3.69200000 6.39473158 0.00000000 C 0.00000000 0.00000000 17.55000000 &END CELL &COORD + SCALED K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 K 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 8.77500000 K 0.33333333 0.66666667 0.01000000 3.69200000 2.13157719 0.17550000 diff --git a/tests/QS/regtest-sym/c_23_calcite.inp b/tests/QS/regtest-sym/c_23_calcite.inp index 4b82a65c16..e87d0bd6c3 100644 --- a/tests/QS/regtest-sym/c_23_calcite.inp +++ b/tests/QS/regtest-sym/c_23_calcite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice - UNIT SCALED_ANGSTROM A 2.87538675 .00000000 5.67289618 B -1.43769337 2.49015797 5.67289618 C -1.43769337 -2.49015797 5.67289618 &END CELL &COORD + SCALED Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ca .50000000 .50000000 .50000000 .00000000 .00000000 8.50934427 C .25000000 .25000000 .25000000 .00000000 .00000000 4.25467213 diff --git a/tests/QS/regtest-sym/c_24_AlB4Mg.inp b/tests/QS/regtest-sym/c_24_AlB4Mg.inp index 37fd261b1c..9be5d8b1cf 100644 --- a/tests/QS/regtest-sym/c_24_AlB4Mg.inp +++ b/tests/QS/regtest-sym/c_24_AlB4Mg.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #AlB_4Mg & P6/mmm - D_{6h}^1 (#191) & hP6 & cond-mat/0204015 - UNIT SCALED_ANGSTROM A 1.52218000 -2.63649310 0.00000000 B 1.52218000 2.63649310 0.00000000 C 0.00000000 0.00000000 6.71248000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mg 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35624000 B 0.33333333 0.66666667 0.24130000 1.52218000 0.87883103 1.61972142 diff --git a/tests/QS/regtest-sym/c_24_AlCCr2.inp b/tests/QS/regtest-sym/c_24_AlCCr2.inp index 557e30f7e9..0077e37a98 100644 --- a/tests/QS/regtest-sym/c_24_AlCCr2.inp +++ b/tests/QS/regtest-sym/c_24_AlCCr2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlCCr2 & P6_3/mmc & #194 & D_{6h}^4 & hP8 - UNIT SCALED_ANGSTROM A 1.43000000 -2.47683265 0.00000000 B 1.43000000 2.47683265 0.00000000 C 0.00000000 0.00000000 12.82000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.41000000 Al 0.66666667 0.33333333 0.25000000 1.43000000 -0.82561088 3.20500000 diff --git a/tests/QS/regtest-sym/c_24_AlN3Ti4.inp b/tests/QS/regtest-sym/c_24_AlN3Ti4.inp index cc667cab4a..0d4eb78521 100644 --- a/tests/QS/regtest-sym/c_24_AlN3Ti4.inp +++ b/tests/QS/regtest-sym/c_24_AlN3Ti4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al N_3 Ti_4 & P6_3/mmc & #194 & D_{6h}^4 & hP16 & MAX phase - UNIT SCALED_ANGSTROM A 1.49400000 -2.58768391 0.00000000 B 1.49400000 2.58768391 0.00000000 C 0.00000000 0.00000000 23.37200000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 11.68600000 Al 0.33333333 0.66666667 0.25000000 1.49400000 0.86256130 5.84300000 diff --git a/tests/QS/regtest-sym/c_24_AsTi.inp b/tests/QS/regtest-sym/c_24_AsTi.inp index 43ee965f5c..f4f16ac93b 100644 --- a/tests/QS/regtest-sym/c_24_AsTi.inp +++ b/tests/QS/regtest-sym/c_24_AsTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 - UNIT SCALED_ANGSTROM A 1.82100000 -3.15406452 0.00000000 B 1.82100000 3.15406452 0.00000000 C 0.00000000 0.00000000 12.06400000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 As 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.03200000 As 0.66666667 0.33333333 0.25000000 1.82100000 -1.05135484 3.01600000 diff --git a/tests/QS/regtest-sym/c_24_BNk.inp b/tests/QS/regtest-sym/c_24_BNk.inp index 35e1b1a786..a05ca9cdfa 100644 --- a/tests/QS/regtest-sym/c_24_BNk.inp +++ b/tests/QS/regtest-sym/c_24_BNk.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 - UNIT SCALED_ANGSTROM A 1.25200000 -2.16852761 0.00000000 B 1.25200000 2.16852761 0.00000000 C 0.00000000 0.00000000 6.66120000 &END CELL &COORD + SCALED B 0.33333333 0.66666667 0.25000000 1.25200000 0.72284254 1.66530000 B 0.66666667 0.33333333 0.75000000 1.25200000 -0.72284254 4.99590000 N 0.66666667 0.33333333 0.25000000 1.25200000 -0.72284254 1.66530000 diff --git a/tests/QS/regtest-sym/c_24_CMo.inp b/tests/QS/regtest-sym/c_24_CMo.inp index 29acc655d7..86ff87225b 100644 --- a/tests/QS/regtest-sym/c_24_CMo.inp +++ b/tests/QS/regtest-sym/c_24_CMo.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CMo & P6_3/mmc & #194 & D_{6h}^4 & hP12 - UNIT SCALED_ANGSTROM A 1.50500000 -2.60673647 0.00000000 B 1.50500000 2.60673647 0.00000000 C 0.00000000 0.00000000 14.61000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 7.30500000 Mo 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.65250000 diff --git a/tests/QS/regtest-sym/c_24_CaCu5.inp b/tests/QS/regtest-sym/c_24_CaCu5.inp index 0ba918e79e..4b4dc98909 100644 --- a/tests/QS/regtest-sym/c_24_CaCu5.inp +++ b/tests/QS/regtest-sym/c_24_CaCu5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d - UNIT SCALED_ANGSTROM A 2.54100000 -4.40114110 0.00000000 B 2.54100000 4.40114110 0.00000000 C 0.00000000 0.00000000 4.07800000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.33333333 0.66666667 0.00000000 2.54100000 1.46704703 0.00000000 Cu 0.66666667 0.33333333 0.00000000 2.54100000 -1.46704703 0.00000000 diff --git a/tests/QS/regtest-sym/c_24_CaIn2.inp b/tests/QS/regtest-sym/c_24_CaIn2.inp index 148e74ee8d..0f18dafe6f 100644 --- a/tests/QS/regtest-sym/c_24_CaIn2.inp +++ b/tests/QS/regtest-sym/c_24_CaIn2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaIn_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & Pearson, Alloys, pp. 499-500 - UNIT SCALED_ANGSTROM A 2.44750000 -4.23919435 0.00000000 B 2.44750000 4.23919435 0.00000000 C 0.00000000 0.00000000 7.75000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.93750000 Ca 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.81250000 In 0.33333333 0.66666667 0.04500000 2.44750000 1.41306481 0.34875000 diff --git a/tests/QS/regtest-sym/c_24_CoSn.inp b/tests/QS/regtest-sym/c_24_CoSn.inp index fb509dc85c..e46fbb54b4 100644 --- a/tests/QS/regtest-sym/c_24_CoSn.inp +++ b/tests/QS/regtest-sym/c_24_CoSn.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CoSn & P6/mmm (#191) D_{6h}^1 & hP6 & B35 - UNIT SCALED_ANGSTROM A 2.63400000 -4.56222183 0.00000000 B 2.63400000 4.56222183 0.00000000 C 0.00000000 0.00000000 4.24900000 &END CELL &COORD + SCALED Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.33333333 0.66666667 0.50000000 2.63400000 1.52074061 2.12450000 Sn 0.66666667 0.33333333 0.50000000 2.63400000 -1.52074061 2.12450000 diff --git a/tests/QS/regtest-sym/c_24_Ctb.inp b/tests/QS/regtest-sym/c_24_Ctb.inp index 131bd34764..0e87ed2b38 100644 --- a/tests/QS/regtest-sym/c_24_Ctb.inp +++ b/tests/QS/regtest-sym/c_24_Ctb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C in (P6_3/mmc; #194) Peter Schultz's 4-fold coordinated 3 member rings - UNIT SCALED_ANGSTROM A 2.20825700 -3.82481300 .00000000 B 2.20825700 3.82481300 .00000000 C .00000000 .00000000 2.51034600 &END CELL &COORD + SCALED C .44783900 .89567800 .25000000 2.96683082 1.71290043 .62758650 C -.89567800 -.44783900 .25000000 -2.96683082 1.71290043 .62758650 C .44783900 -.44783900 .25000000 .00000000 -3.42580086 .62758650 diff --git a/tests/QS/regtest-sym/c_24_Cu2Te.inp b/tests/QS/regtest-sym/c_24_Cu2Te.inp index ed995a5018..ea85bbdbf2 100644 --- a/tests/QS/regtest-sym/c_24_Cu2Te.inp +++ b/tests/QS/regtest-sym/c_24_Cu2Te.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Te & P6/mmm & #191 & tP6 & C_h - UNIT SCALED_ANGSTROM A 2.11850000 -3.66934964 .00000000 B 2.11850000 3.66934964 .00000000 C .00000000 .00000000 7.27400000 &END CELL &COORD + SCALED Te .00000000 .00000000 .30600000 .00000000 .00000000 2.22584400 Te .00000000 .00000000 -.30600000 .00000000 .00000000 -2.22584400 Cu .33333333 .66666667 .16000000 2.11850000 1.22311655 1.16384000 diff --git a/tests/QS/regtest-sym/c_24_CuS.inp b/tests/QS/regtest-sym/c_24_CuS.inp index 6290718080..5afa6fc2fb 100644 --- a/tests/QS/regtest-sym/c_24_CuS.inp +++ b/tests/QS/regtest-sym/c_24_CuS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuS & P6_3/mmc (#194, D^4_{6h}) & hP12 & B18 - UNIT SCALED_ANGSTROM A 1.87850000 -3.25365744 0.00000000 B 1.87850000 3.25365744 0.00000000 C 0.00000000 0.00000000 16.19100000 &END CELL &COORD + SCALED S 0.33333333 0.66666667 0.25000000 1.87850000 1.08455248 4.04775000 S 0.66666667 0.33333333 0.75000000 1.87850000 -1.08455248 12.14325000 Cu 0.33333333 0.66666667 0.75000000 1.87850000 1.08455248 12.14325000 diff --git a/tests/QS/regtest-sym/c_24_InNi2.inp b/tests/QS/regtest-sym/c_24_InNi2.inp index dfd0228552..b06cdfa93f 100644 --- a/tests/QS/regtest-sym/c_24_InNi2.inp +++ b/tests/QS/regtest-sym/c_24_InNi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 - UNIT SCALED_ANGSTROM A 2.08950000 -3.61912016 0.00000000 B 2.08950000 3.61912016 0.00000000 C 0.00000000 0.00000000 5.13100000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.56550000 In 0.33333333 0.66666667 0.25000000 2.08950000 1.20637341 1.28275000 diff --git a/tests/QS/regtest-sym/c_24_Li3N.inp b/tests/QS/regtest-sym/c_24_Li3N.inp index 014811977c..89c7f85313 100644 --- a/tests/QS/regtest-sym/c_24_Li3N.inp +++ b/tests/QS/regtest-sym/c_24_Li3N.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Li_3 N & P6/mmm-D_{6h}^1 #191 & hP4 & Pearson, Alloys, p 503 - UNIT SCALED_ANGSTROM A 1.83250000 -3.17398310 0.00000000 B 1.83250000 3.17398310 0.00000000 C 0.00000000 0.00000000 3.89000000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.94500000 Li 0.33333333 0.66666667 0.00000000 1.83250000 1.05799439 0.00000000 diff --git a/tests/QS/regtest-sym/c_24_LiBC.inp b/tests/QS/regtest-sym/c_24_LiBC.inp index 55d29525da..9aa57987af 100644 --- a/tests/QS/regtest-sym/c_24_LiBC.inp +++ b/tests/QS/regtest-sym/c_24_LiBC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #LiBC & P6_3/mmc-D_{6h}^4 #194 (acd) & hP6 & W\"orle et al., Z. Anorg. Allg. Che - UNIT SCALED_ANGSTROM A 1.37500000 -2.38156986 0.00000000 B 1.37500000 2.38156986 0.00000000 C 0.00000000 0.00000000 7.05800000 &END CELL &COORD + SCALED Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52900000 B 0.33333333 0.66666667 0.25000000 1.37500000 0.79385662 1.76450000 diff --git a/tests/QS/regtest-sym/c_24_MoS2.inp b/tests/QS/regtest-sym/c_24_MoS2.inp index a85cb48c9d..7fad07b8a9 100644 --- a/tests/QS/regtest-sym/c_24_MoS2.inp +++ b/tests/QS/regtest-sym/c_24_MoS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 1.58000000 -2.73664028 0.00000000 B 1.58000000 2.73664028 0.00000000 C 0.00000000 0.00000000 12.29000000 &END CELL &COORD + SCALED Mo 0.33333333 0.66666667 0.25000000 1.58000000 0.91221343 3.07250000 Mo 0.66666667 0.33333333 0.75000000 1.58000000 -0.91221343 9.21750000 S 0.33333333 0.66666667 0.62000000 1.58000000 0.91221343 7.61980000 diff --git a/tests/QS/regtest-sym/c_24_Na3As.inp b/tests/QS/regtest-sym/c_24_Na3As.inp index 0ce069a6b0..453aaa7f07 100644 --- a/tests/QS/regtest-sym/c_24_Na3As.inp +++ b/tests/QS/regtest-sym/c_24_Na3As.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 - UNIT SCALED_ANGSTROM A 2.54400000 -4.40633725 .00000000 B 2.54400000 4.40633725 .00000000 C .00000000 .00000000 8.98200000 &END CELL &COORD + SCALED As .33333333 .66666667 .25000000 2.54400000 1.46877911 2.24550000 As .66666667 .33333333 .75000000 2.54400000 -1.46877911 6.73650000 Na .00000000 .00000000 .25000000 .00000000 .00000000 2.24550000 diff --git a/tests/QS/regtest-sym/c_24_Ni3Sn.inp b/tests/QS/regtest-sym/c_24_Ni3Sn.inp index 7db0708734..be719ec640 100644 --- a/tests/QS/regtest-sym/c_24_Ni3Sn.inp +++ b/tests/QS/regtest-sym/c_24_Ni3Sn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 - UNIT SCALED_ANGSTROM A 2.63750000 -4.56828400 .00000000 B 2.63750000 4.56828400 .00000000 C .00000000 .00000000 4.23400000 &END CELL &COORD + SCALED Sn .33333333 .66666667 .25000000 2.63750000 1.52276136 1.05850000 Sn .66666667 .33333333 .75000000 2.63750000 -1.52276136 3.17550000 Ni .83300000 .66600000 .25000000 3.95361250 -.76290343 1.05850000 diff --git a/tests/QS/regtest-sym/c_24_NiAs.inp b/tests/QS/regtest-sym/c_24_NiAs.inp index d5474cff74..0231d86765 100644 --- a/tests/QS/regtest-sym/c_24_NiAs.inp +++ b/tests/QS/regtest-sym/c_24_NiAs.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 - UNIT SCALED_ANGSTROM A 1.80950000 -3.13414594 0.00000000 B 1.80950000 3.13414594 0.00000000 C 0.00000000 0.00000000 5.03400000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.51700000 As 0.33333333 0.66666667 0.25000000 1.80950000 1.04471533 1.25850000 diff --git a/tests/QS/regtest-sym/c_24_W2B5.inp b/tests/QS/regtest-sym/c_24_W2B5.inp index e48eac030e..bdf2556241 100644 --- a/tests/QS/regtest-sym/c_24_W2B5.inp +++ b/tests/QS/regtest-sym/c_24_W2B5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 - UNIT SCALED_ANGSTROM A 1.49100000 -2.58248775 0.00000000 B 1.49100000 2.58248775 0.00000000 C 0.00000000 0.00000000 13.87000000 &END CELL &COORD + SCALED B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.93500000 B 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.46750000 diff --git a/tests/QS/regtest-sym/c_24_aLa.inp b/tests/QS/regtest-sym/c_24_aLa.inp index 28e01b0ba6..a47a9105dd 100644 --- a/tests/QS/regtest-sym/c_24_aLa.inp +++ b/tests/QS/regtest-sym/c_24_aLa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha La & P6_3/mmc (#194) & hP4 & A3' & Donohue, p. 87 - UNIT SCALED_ANGSTROM A 1.88500000 -3.26491577 .00000000 B 1.88500000 3.26491577 .00000000 C .00000000 .00000000 12.15900000 &END CELL &COORD + SCALED La .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 La .00000000 .00000000 .50000000 .00000000 .00000000 6.07950000 La .33333333 .66666667 .25000000 1.88500000 1.08830526 3.03975000 diff --git a/tests/QS/regtest-sym/c_24_graphite.inp b/tests/QS/regtest-sym/c_24_graphite.inp index 3f1558a62b..2cddefdba1 100644 --- a/tests/QS/regtest-sym/c_24_graphite.inp +++ b/tests/QS/regtest-sym/c_24_graphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (unbuckled hexagonal) & P6_3/mmc & D_{6h}^4 & #194 & A9 & hP4 & Wyckoff Vol. I, p. 26 - UNIT SCALED_ANGSTROM A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.67400000 C 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.02200000 C 0.33333333 0.66666667 0.25000000 1.22800000 0.70898613 1.67400000 diff --git a/tests/QS/regtest-sym/c_24_hcpA3.inp b/tests/QS/regtest-sym/c_24_hcpA3.inp index 4ee4d69afe..4932e7f0a6 100644 --- a/tests/QS/regtest-sym/c_24_hcpA3.inp +++ b/tests/QS/regtest-sym/c_24_hcpA3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 - UNIT SCALED_ANGSTROM A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 5.21000000 &END CELL &COORD + SCALED Mg 0.33333333 0.66666667 0.25000000 1.60500000 0.92664718 1.30250000 Mg 0.66666667 0.33333333 0.75000000 1.60500000 -0.92664718 3.90750000 &END COORD diff --git a/tests/QS/regtest-sym/c_24_idealo.inp b/tests/QS/regtest-sym/c_24_idealo.inp index 032de0e049..825e268bdc 100644 --- a/tests/QS/regtest-sym/c_24_idealo.inp +++ b/tests/QS/regtest-sym/c_24_idealo.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #AlB_2 & P6/mmm-D_{6h}^1 #191 & hP3 & C32 & hexagonal omega & Pearson's Handbook Vol. I, p 656 - UNIT SCALED_ANGSTROM A 1.50250000 -2.60240634 .00000000 B 1.50250000 2.60240634 .00000000 C .00000000 .00000000 3.25700000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 B .33333333 .66666667 .50000000 1.50250000 .86746878 1.62850000 B .66666667 .33333333 .50000000 1.50250000 -.86746878 1.62850000 diff --git a/tests/QS/regtest-sym/c_24_lavesC14.inp b/tests/QS/regtest-sym/c_24_lavesC14.inp index 6a949c5ee5..2db25a327f 100644 --- a/tests/QS/regtest-sym/c_24_lavesC14.inp +++ b/tests/QS/regtest-sym/c_24_lavesC14.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Zn_2 & P6_3/mmc-D_{6h}^4 #194 & hP12 & C14 & Laves & Pearson, Alloys, p 657 - UNIT SCALED_ANGSTROM A 2.59000000 -4.48601159 0.00000000 B 2.59000000 4.48601159 0.00000000 C 0.00000000 0.00000000 8.52000000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.26000000 Zn -0.16988417 -0.33976834 0.25000000 -1.32000000 -0.76210236 2.13000000 diff --git a/tests/QS/regtest-sym/c_24_lavesC36.inp b/tests/QS/regtest-sym/c_24_lavesC36.inp index c43a1a4821..caa9becf35 100644 --- a/tests/QS/regtest-sym/c_24_lavesC36.inp +++ b/tests/QS/regtest-sym/c_24_lavesC36.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 - UNIT SCALED_ANGSTROM A 2.40750000 -4.16991232 0.00000000 B 2.40750000 4.16991232 0.00000000 C 0.00000000 0.00000000 15.80000000 &END CELL &COORD + SCALED Mg 0.00000000 0.00000000 0.09335443 0.00000000 0.00000000 1.47499999 Mg 0.00000000 0.00000000 -0.09335443 0.00000000 0.00000000 -1.47499999 Mg 0.00000000 0.00000000 0.59335443 0.00000000 0.00000000 9.37499999 diff --git a/tests/QS/regtest-sym/c_24_londsalite.inp b/tests/QS/regtest-sym/c_24_londsalite.inp index be8638cf99..0fb28f35b0 100644 --- a/tests/QS/regtest-sym/c_24_londsalite.inp +++ b/tests/QS/regtest-sym/c_24_londsalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 - UNIT SCALED_ANGSTROM A 1.26218560 -2.18616960 0.00000000 B 1.26218560 2.18616960 0.00000000 C 0.00000000 0.00000000 4.12228092 &END CELL &COORD + SCALED C 0.33333333 0.66666667 0.06250000 1.26218560 0.72872321 0.25764256 C 0.66666667 0.33333333 0.56250000 1.26218560 -0.72872321 2.31878302 C 0.33333333 0.66666667 0.43750000 1.26218560 0.72872321 1.80349790 diff --git a/tests/QS/regtest-sym/c_24_sHex.inp b/tests/QS/regtest-sym/c_24_sHex.inp index 1aa7493495..bd46cd067b 100644 --- a/tests/QS/regtest-sym/c_24_sHex.inp +++ b/tests/QS/regtest-sym/c_24_sHex.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 - UNIT SCALED_ANGSTROM A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 2.99000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_24_tridymite.inp b/tests/QS/regtest-sym/c_24_tridymite.inp index aaab5b2c41..a0b2c4bf9d 100644 --- a/tests/QS/regtest-sym/c_24_tridymite.inp +++ b/tests/QS/regtest-sym/c_24_tridymite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 - UNIT SCALED_ANGSTROM A 2.52600000 -4.37516034 .00000000 B 2.52600000 4.37516034 .00000000 C .00000000 .00000000 8.27000000 &END CELL &COORD + SCALED O .33333333 .66666667 .25000000 2.52600000 1.45838678 2.06750000 O .66666667 .33333333 .75000000 2.52600000 -1.45838678 6.20250000 Si .33333333 .66666667 .06200000 2.52600000 1.45838678 .51274000 diff --git a/tests/QS/regtest-sym/c_25_AgAuSe.inp b/tests/QS/regtest-sym/c_25_AgAuSe.inp index 22b62ae737..96f0c5941e 100644 --- a/tests/QS/regtest-sym/c_25_AgAuSe.inp +++ b/tests/QS/regtest-sym/c_25_AgAuSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag_2 Se & P 2_1 2_1 2_1 D_2^4 #19 (a^3) & oP12 & Below 406K & Pearson's Handbo - UNIT SCALED_ANGSTROM A 4.33300000 0.00000000 0.00000000 B 0.00000000 7.06200000 0.00000000 C 0.00000000 0.00000000 7.76400000 &END CELL &COORD + SCALED Ag -0.14300000 0.11900000 0.45600000 -0.61961900 0.84037800 3.54038400 Ag 0.64300000 -0.11900000 0.95600000 2.78611900 -0.84037800 7.42238400 Ag 0.14300000 0.61900000 0.04400000 0.61961900 4.37137800 0.34161600 diff --git a/tests/QS/regtest-sym/c_25_AlPS4.inp b/tests/QS/regtest-sym/c_25_AlPS4.inp index 9aaef08373..fb3aa35ba6 100644 --- a/tests/QS/regtest-sym/c_25_AlPS4.inp +++ b/tests/QS/regtest-sym/c_25_AlPS4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.61000000 0.00000000 0.00000000 B 0.00000000 5.67000000 0.00000000 C 0.00000000 0.00000000 9.05000000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P 0.00000000 0.50000000 0.00000000 0.00000000 2.83500000 0.00000000 P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.52500000 diff --git a/tests/QS/regtest-sym/c_25_BaS3.inp b/tests/QS/regtest-sym/c_25_BaS3.inp index dc8a98583a..a3f189b53a 100644 --- a/tests/QS/regtest-sym/c_25_BaS3.inp +++ b/tests/QS/regtest-sym/c_25_BaS3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BaS_3 & & P2_12_12 - D_{2}^3 #18 (abc^3) & oP16 & Pearsons Handbook II 1701 - UNIT SCALED_ANGSTROM A 8.32000000 0.00000000 0.00000000 B 0.00000000 9.64000000 0.00000000 C 0.00000000 0.00000000 4.82000000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.01000000 0.00000000 0.00000000 0.04820000 Ba 0.50000000 0.50000000 -0.01000000 4.16000000 4.82000000 -0.04820000 Ba 0.00000000 0.50000000 0.00500000 0.00000000 4.82000000 0.02410000 diff --git a/tests/QS/regtest-sym/c_27_C3Cr7.inp b/tests/QS/regtest-sym/c_27_C3Cr7.inp index 2d6a25a49b..5f06531330 100644 --- a/tests/QS/regtest-sym/c_27_C3Cr7.inp +++ b/tests/QS/regtest-sym/c_27_C3Cr7.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 - UNIT SCALED_ANGSTROM A 4.52600000 .00000000 .00000000 B .00000000 7.01000000 .00000000 C .00000000 .00000000 12.14200000 &END CELL &COORD + SCALED C .45940000 .25000000 .56290000 2.07924440 1.75250000 6.83473180 C -.45940000 .75000000 -.56290000 -2.07924440 5.25750000 -6.83473180 C .04060000 .75000000 .06290000 .18375560 5.25750000 .76373180 diff --git a/tests/QS/regtest-sym/c_27_CNCl.inp b/tests/QS/regtest-sym/c_27_CNCl.inp index de0bb0a8e5..c82a383db7 100644 --- a/tests/QS/regtest-sym/c_27_CNCl.inp +++ b/tests/QS/regtest-sym/c_27_CNCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CNCl & Pmmn-D_{2h}^{13} #59 & oP6 & Wyckoff, Vol. I, p. 173 - UNIT SCALED_ANGSTROM A 5.68400000 0.00000000 0.00000000 B 0.00000000 3.97700000 0.00000000 C 0.00000000 0.00000000 5.74000000 &END CELL &COORD + SCALED C 0.25000000 0.25000000 0.42390000 1.42100000 0.99425000 2.43318600 C -0.25000000 -0.25000000 -0.42390000 -1.42100000 -0.99425000 -2.43318600 N 0.25000000 0.25000000 0.62580000 1.42100000 0.99425000 3.59209200 diff --git a/tests/QS/regtest-sym/c_27_CaCl2.inp b/tests/QS/regtest-sym/c_27_CaCl2.inp index 7d3189cad0..10ec7c06b6 100644 --- a/tests/QS/regtest-sym/c_27_CaCl2.inp +++ b/tests/QS/regtest-sym/c_27_CaCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 - UNIT SCALED_ANGSTROM A 6.24000000 0.00000000 0.00000000 B 0.00000000 6.43000000 0.00000000 C 0.00000000 0.00000000 4.20000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ca 0.50000000 0.50000000 0.50000000 3.12000000 3.21500000 2.10000000 Cl 0.27500000 0.32500000 0.00000000 1.71600000 2.08975000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_CaTiO3.inp b/tests/QS/regtest-sym/c_27_CaTiO3.inp index a5b3c4587e..138c8c2931 100644 --- a/tests/QS/regtest-sym/c_27_CaTiO3.inp +++ b/tests/QS/regtest-sym/c_27_CaTiO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #LaMnO_3 & Pnma-D_{2h}^{16} #62 & oP20 & P. Norby et al. Solid State Chem. 119, 191 (1995) - UNIT SCALED_ANGSTROM A 5.69910000 0.00000000 0.00000000 B 0.00000000 7.71750000 0.00000000 C 0.00000000 0.00000000 5.53920000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.50000000 0.00000000 0.50000000 2.84955000 0.00000000 2.76960000 Mn 0.00000000 0.50000000 0.00000000 0.00000000 3.85875000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_CdPt3.inp b/tests/QS/regtest-sym/c_27_CdPt3.inp index 7a1c60bc7f..4444dfbd93 100644 --- a/tests/QS/regtest-sym/c_27_CdPt3.inp +++ b/tests/QS/regtest-sym/c_27_CdPt3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdPt_3 & Cmmm-D_{2h}^{19} #65 (abf) & L1_3 & oC8 & Stefano Curtarolo, Dane Morgan, Gerbrand Ceder, Computer Coupling of Phase Diagrams and Thermochemistry 29, 163-211 (2005) - UNIT SCALED_ANGSTROM A 2.61629509 -3.70000000 0.00000000 B 2.61629509 3.70000000 0.00000000 C 0.00000000 0.00000000 2.61629509 &END CELL &COORD + SCALED Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.50000000 0.50000000 0.00000000 2.61629509 0.00000000 0.00000000 Pt 0.00000000 0.50000000 0.50000000 1.30814754 1.85000000 1.30814754 diff --git a/tests/QS/regtest-sym/c_27_CdSb.inp b/tests/QS/regtest-sym/c_27_CdSb.inp index a54ad9c5b6..d43d8d6be4 100644 --- a/tests/QS/regtest-sym/c_27_CdSb.inp +++ b/tests/QS/regtest-sym/c_27_CdSb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries - UNIT SCALED_ANGSTROM A 6.46900000 0.00000000 0.00000000 B 0.00000000 8.25100000 0.00000000 C 0.00000000 0.00000000 8.52200000 &END CELL &COORD + SCALED Cd 0.55030000 0.62380000 0.63426000 3.55989070 5.14697380 5.40516372 Cd 0.05030000 -0.12380000 -0.63426000 0.32539070 -1.02147380 -5.40516372 Cd -0.55030000 0.12380000 -0.13426000 -3.55989070 1.02147380 -1.14416372 diff --git a/tests/QS/regtest-sym/c_27_Cementite.inp b/tests/QS/regtest-sym/c_27_Cementite.inp index 890d4cd3c2..807878e869 100644 --- a/tests/QS/regtest-sym/c_27_Cementite.inp +++ b/tests/QS/regtest-sym/c_27_Cementite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_3 C (cementite) & Pnma (#62) & oP16 & D0_11 - UNIT SCALED_ANGSTROM A 5.09000000 .00000000 .00000000 B .00000000 6.74800000 .00000000 C .00000000 .00000000 4.52300000 &END CELL &COORD + SCALED C .89000000 .25000000 .45000000 4.53010000 1.68700000 2.03535000 C -.89000000 .75000000 -.45000000 -4.53010000 5.06100000 -2.03535000 C -.39000000 .75000000 .95000000 -1.98510000 5.06100000 4.29685000 diff --git a/tests/QS/regtest-sym/c_27_Co2Si.inp b/tests/QS/regtest-sym/c_27_Co2Si.inp index ac7c866048..6fba939c5f 100644 --- a/tests/QS/regtest-sym/c_27_Co2Si.inp +++ b/tests/QS/regtest-sym/c_27_Co2Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 - UNIT SCALED_ANGSTROM A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.65000000 0.00000000 C 0.00000000 0.00000000 6.09100000 &END CELL &COORD + SCALED Co 0.03800000 0.25000000 0.78200000 0.15169600 0.91250000 4.76316200 Co 0.46200000 0.75000000 0.28200000 1.84430400 2.73750000 1.71766200 Co -0.03800000 0.75000000 -0.78200000 -0.15169600 2.73750000 -4.76316200 diff --git a/tests/QS/regtest-sym/c_27_CrB.inp b/tests/QS/regtest-sym/c_27_CrB.inp index ba11367e47..4e56285ae0 100644 --- a/tests/QS/regtest-sym/c_27_CrB.inp +++ b/tests/QS/regtest-sym/c_27_CrB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 - UNIT SCALED_ANGSTROM A 1.48450000 -3.92900000 0.00000000 B 1.48450000 3.92900000 0.00000000 C 0.00000000 0.00000000 2.93200000 &END CELL &COORD + SCALED Cr -0.14600000 0.14600000 0.25000000 0.00000000 1.14726800 0.73300000 Cr 0.14600000 -0.14600000 -0.25000000 0.00000000 -1.14726800 -0.73300000 B -0.44000000 0.44000000 0.25000000 0.00000000 3.45752000 0.73300000 diff --git a/tests/QS/regtest-sym/c_27_Cu3Sb.inp b/tests/QS/regtest-sym/c_27_Cu3Sb.inp index 9d6830efc8..1da283df36 100644 --- a/tests/QS/regtest-sym/c_27_Cu3Sb.inp +++ b/tests/QS/regtest-sym/c_27_Cu3Sb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3 Sb for Cu_3 Ti & Pmmn-D_{2h}^{13} #59 & oP8 & D0_a & Pearon's Handbook V. - UNIT SCALED_ANGSTROM A 5.50400000 0.00000000 0.00000000 B 0.00000000 4.35300000 0.00000000 C 0.00000000 0.00000000 4.76800000 &END CELL &COORD + SCALED Sb 0.00000000 0.00000000 -0.33000000 0.00000000 0.00000000 -1.57344000 Sb 0.50000000 0.50000000 0.33000000 2.75200000 2.17650000 1.57344000 Cu 0.00000000 0.50000000 0.32000000 0.00000000 2.17650000 1.52576000 diff --git a/tests/QS/regtest-sym/c_27_CuSbS2.inp b/tests/QS/regtest-sym/c_27_CuSbS2.inp index bef46f81e9..884099bc04 100644 --- a/tests/QS/regtest-sym/c_27_CuSbS2.inp +++ b/tests/QS/regtest-sym/c_27_CuSbS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 - UNIT SCALED_ANGSTROM A 6.00000000 0.00000000 0.00000000 B 0.00000000 3.78000000 0.00000000 C 0.00000000 0.00000000 14.45000000 &END CELL &COORD + SCALED Cu 0.20000000 0.25000000 0.82000000 1.20000000 0.94500000 11.84900000 Cu 0.70000000 0.25000000 -0.32000000 4.20000000 0.94500000 -4.62400000 Cu -0.20000000 -0.25000000 -0.82000000 -1.20000000 -0.94500000-11.84900000 diff --git a/tests/QS/regtest-sym/c_27_CuTe.inp b/tests/QS/regtest-sym/c_27_CuTe.inp index d329f2e57d..f9f8a25a4d 100644 --- a/tests/QS/regtest-sym/c_27_CuTe.inp +++ b/tests/QS/regtest-sym/c_27_CuTe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuTe & Pmmn & D^{13}_{2h} & #59 & oP4 - UNIT SCALED_ANGSTROM A 3.10000000 .00000000 .00000000 B .00000000 4.02000000 .00000000 C .00000000 .00000000 6.86000000 &END CELL &COORD + SCALED Te .00000000 .00000000 .22300000 .00000000 .00000000 1.52978000 Te .50000000 .50000000 -.22300000 1.55000000 2.01000000 -1.52978000 Cu .00000000 .50000000 .44900000 .00000000 2.01000000 3.08014000 diff --git a/tests/QS/regtest-sym/c_27_Fe2C.inp b/tests/QS/regtest-sym/c_27_Fe2C.inp index 859d8731ed..86e2b2a5ab 100644 --- a/tests/QS/regtest-sym/c_27_Fe2C.inp +++ b/tests/QS/regtest-sym/c_27_Fe2C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_2 C & Pnnm (#58) & oP6 - UNIT SCALED_ANGSTROM A 4.70400000 .00000000 .00000000 B .00000000 4.31800000 .00000000 C .00000000 .00000000 2.83000000 &END CELL &COORD + SCALED C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 C .50000000 .50000000 .50000000 2.35200000 2.15900000 1.41500000 Fe .66666667 .25000000 .00000000 3.13600000 1.07950000 .00000000 diff --git a/tests/QS/regtest-sym/c_27_FeB.inp b/tests/QS/regtest-sym/c_27_FeB.inp index 3079ebdd59..8ac47534e6 100644 --- a/tests/QS/regtest-sym/c_27_FeB.inp +++ b/tests/QS/regtest-sym/c_27_FeB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B27 & FeB & oP8 & Pnma (#62) - UNIT SCALED_ANGSTROM A 5.49500000 .00000000 .00000000 B .00000000 2.94600000 .00000000 C .00000000 .00000000 4.05300000 &END CELL &COORD + SCALED B .03600000 .25000000 .61000000 .19782000 .73650000 2.47233000 B -.03600000 .75000000 -.61000000 -.19782000 2.20950000 -2.47233000 B .46400000 .75000000 .11000000 2.54968000 2.20950000 .44583000 diff --git a/tests/QS/regtest-sym/c_27_FeS2.inp b/tests/QS/regtest-sym/c_27_FeS2.inp index 1ea2346e15..96647909e7 100644 --- a/tests/QS/regtest-sym/c_27_FeS2.inp +++ b/tests/QS/regtest-sym/c_27_FeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite - UNIT SCALED_ANGSTROM A 4.43600000 0.00000000 0.00000000 B 0.00000000 5.41400000 0.00000000 C 0.00000000 0.00000000 3.38100000 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.50000000 0.50000000 0.50000000 2.21800000 2.70700000 1.69050000 S 0.20000000 0.37800000 0.00000000 0.88720000 2.04649200 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_Ga3Pt5.inp b/tests/QS/regtest-sym/c_27_Ga3Pt5.inp index 360eda5312..79382d3f5c 100644 --- a/tests/QS/regtest-sym/c_27_Ga3Pt5.inp +++ b/tests/QS/regtest-sym/c_27_Ga3Pt5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Ga_3 Pt_5 & Cmmm & #65 oC16 - UNIT SCALED_ANGSTROM A 3.72000000 -3.34000000 .00000000 B 3.72000000 3.34000000 .00000000 C .00000000 .00000000 3.72000000 &END CELL &COORD + SCALED Ni .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ni 0.00000000 .50000000 .00000000 1.86000000 1.67000000 .00000000 Ni .50000000 0.00000000 .00000000 1.86000000 -1.67000000 .00000000 diff --git a/tests/QS/regtest-sym/c_27_GeS.inp b/tests/QS/regtest-sym/c_27_GeS.inp index 2be185f6e1..7b5520781b 100644 --- a/tests/QS/regtest-sym/c_27_GeS.inp +++ b/tests/QS/regtest-sym/c_27_GeS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pnma #62 & oP8 & GeS & B16 - UNIT SCALED_ANGSTROM A 10.48100000 .00000000 .00000000 B .00000000 3.46400000 .00000000 C .00000000 .00000000 4.29900000 &END CELL &COORD + SCALED Ge .12210000 .25000000 .12770000 1.27973010 .86600000 .54898230 Ge -.12210000 .75000000 -.12770000 -1.27973010 2.59800000 -.54898230 Ge .37790000 .75000000 .62770000 3.96076990 2.59800000 2.69848230 diff --git a/tests/QS/regtest-sym/c_27_HgCl2.inp b/tests/QS/regtest-sym/c_27_HgCl2.inp index 09224b28db..f24c3eaed3 100644 --- a/tests/QS/regtest-sym/c_27_HgCl2.inp +++ b/tests/QS/regtest-sym/c_27_HgCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 - UNIT SCALED_ANGSTROM A 12.66700000 0.00000000 0.00000000 B 0.00000000 4.30700000 0.00000000 C 0.00000000 0.00000000 5.93600000 &END CELL &COORD + SCALED Hg 0.12500000 0.25000000 0.06300000 1.58337500 1.07675000 0.37396800 Hg 0.62500000 0.25000000 0.43700000 7.91687500 1.07675000 2.59403200 Hg -0.12500000 -0.25000000 -0.06300000 -1.58337500 -1.07675000 -0.37396800 diff --git a/tests/QS/regtest-sym/c_27_I2.inp b/tests/QS/regtest-sym/c_27_I2.inp index 499a976941..8468ed0fc1 100644 --- a/tests/QS/regtest-sym/c_27_I2.inp +++ b/tests/QS/regtest-sym/c_27_I2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 - UNIT SCALED_ANGSTROM A 3.62500000 -2.39500000 .00000000 B 3.62500000 2.39500000 .00000000 C .00000000 .00000000 9.78000000 &END CELL &COORD + SCALED I -.15000000 .15000000 .11700000 .00000000 .71850000 1.14426000 I .15000000 -.15000000 -.11700000 .00000000 -.71850000 -1.14426000 I .35000000 .65000000 .38300000 3.62500000 .71850000 3.74574000 diff --git a/tests/QS/regtest-sym/c_27_KCNS.inp b/tests/QS/regtest-sym/c_27_KCNS.inp index d5fd669081..082d3c8b80 100644 --- a/tests/QS/regtest-sym/c_27_KCNS.inp +++ b/tests/QS/regtest-sym/c_27_KCNS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KCNS & Pbcm-D_{2h}^{11} #57 & oP16 & F5_9 & Strukturbereicht III p. 80 - UNIT SCALED_ANGSTROM A 6.66000000 0.00000000 0.00000000 B 0.00000000 6.63500000 0.00000000 C 0.00000000 0.00000000 7.58000000 &END CELL &COORD + SCALED K 0.21200000 0.25000000 0.00000000 1.41192000 1.65875000 0.00000000 K -0.21200000 0.75000000 0.50000000 -1.41192000 4.97625000 3.79000000 K -0.21200000 0.75000000 0.00000000 -1.41192000 4.97625000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_MgB2C2.inp b/tests/QS/regtest-sym/c_27_MgB2C2.inp index c1a4f8c4ea..9173ed9a1c 100644 --- a/tests/QS/regtest-sym/c_27_MgB2C2.inp +++ b/tests/QS/regtest-sym/c_27_MgB2C2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg B_2 C_2 & Cmca D_{2h}^{18} #64 & oC80 & Worle&Nesper, J. Alloy&Compounds 216 - UNIT SCALED_ANGSTROM A 5.46100000 -4.73050000 0.00000000 B 5.46100000 4.73050000 0.00000000 C 0.00000000 0.00000000 7.45900000 &END CELL &COORD + SCALED Mg 0.15343000 0.15343000 0.00000000 1.67576250 0.00000000 0.00000000 Mg -0.15343000 -0.15343000 0.00000000 -1.67576250 0.00000000 0.00000000 Mg -0.65343000 0.34657000 0.50000000 -1.67576250 4.73050000 3.72950000 diff --git a/tests/QS/regtest-sym/c_27_MgB4.inp b/tests/QS/regtest-sym/c_27_MgB4.inp index 3f0d9cda8c..81605ef798 100644 --- a/tests/QS/regtest-sym/c_27_MgB4.inp +++ b/tests/QS/regtest-sym/c_27_MgB4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MgB4 & Pnma-D_{2h}^{16} #62 & oP20 & Villars and Calvert, Pearson's Handbook II, 1555 - UNIT SCALED_ANGSTROM A 5.46400000 .00000000 .00000000 B .00000000 4.42800000 .00000000 C .00000000 .00000000 7.47200000 &END CELL &COORD + SCALED B .72500000 .25000000 .34300000 3.96140000 1.10700000 2.56289600 B -.22500000 .75000000 .84300000 -1.22940000 3.32100000 6.29889600 B -.72500000 .75000000 -.34300000 -3.96140000 3.32100000 -2.56289600 diff --git a/tests/QS/regtest-sym/c_27_MnP.inp b/tests/QS/regtest-sym/c_27_MnP.inp index 9f14f4f188..6e093819ac 100644 --- a/tests/QS/regtest-sym/c_27_MnP.inp +++ b/tests/QS/regtest-sym/c_27_MnP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 - UNIT SCALED_ANGSTROM A 5.26010000 0.00000000 0.00000000 B 0.00000000 3.17410000 0.00000000 C 0.00000000 0.00000000 5.91930000 &END CELL &COORD + SCALED Mn 0.00610000 0.25000000 0.19620000 0.03208661 0.79352500 1.16136666 Mn 0.49390000 0.75000000 0.69620000 2.59796339 2.38057500 4.12101666 Mn -0.00610000 0.75000000 -0.19620000 -0.03208661 2.38057500 -1.16136666 diff --git a/tests/QS/regtest-sym/c_27_MoPt2.inp b/tests/QS/regtest-sym/c_27_MoPt2.inp index e84186b869..242f263e27 100644 --- a/tests/QS/regtest-sym/c_27_MoPt2.inp +++ b/tests/QS/regtest-sym/c_27_MoPt2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mo Pt_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 2.76500000 0.00000000 0.00000000 B 0.00000000 8.29600000 0.00000000 C 1.38250000 4.14800000 1.96900000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.00000000 0.35300000 0.00000000 0.00000000 2.92848800 0.00000000 Pt 0.00000000 -0.35300000 0.00000000 0.00000000 -2.92848800 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_PbCl2.inp b/tests/QS/regtest-sym/c_27_PbCl2.inp index f6af871d14..1fa40cddd9 100644 --- a/tests/QS/regtest-sym/c_27_PbCl2.inp +++ b/tests/QS/regtest-sym/c_27_PbCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb Cl_2 & Pnma & D_{2h}^{16} & #62 & C23 & oP12 & Struk V.II 16 - UNIT SCALED_ANGSTROM A 7.60000000 0.00000000 0.00000000 B 0.00000000 4.52000000 0.00000000 C 0.00000000 0.00000000 9.03000000 &END CELL &COORD + SCALED Pb -0.24600000 0.25000000 -0.09500000 -1.86960000 1.13000000 -0.85785000 Pb 0.74600000 0.75000000 -0.59500000 5.66960000 3.39000000 -5.37285000 Pb 0.24600000 0.75000000 0.09500000 1.86960000 3.39000000 0.85785000 diff --git a/tests/QS/regtest-sym/c_27_PtSn4.inp b/tests/QS/regtest-sym/c_27_PtSn4.inp index 2e311ae901..fa71365331 100644 --- a/tests/QS/regtest-sym/c_27_PtSn4.inp +++ b/tests/QS/regtest-sym/c_27_PtSn4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pt Sn_4 & Aba2 & C_{2v}^{17} & #41 & oC20 & D1_c (Pt Sn_4) & Pearson's Handbook Vol. IV - UNIT SCALED_ANGSTROM A 6.38000000 0.00000000 0.00000000 B 0.00000000 3.20950000 -5.67850000 C 0.00000000 3.20950000 5.67850000 &END CELL &COORD + SCALED Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.50000000 0.50000000 0.50000000 3.19000000 3.20950000 0.00000000 Sn 0.17300000 0.20200000 0.45200000 1.10374000 2.09901300 1.41962500 diff --git a/tests/QS/regtest-sym/c_27_ReSi2.inp b/tests/QS/regtest-sym/c_27_ReSi2.inp index b550944c1c..ee42f6f375 100644 --- a/tests/QS/regtest-sym/c_27_ReSi2.inp +++ b/tests/QS/regtest-sym/c_27_ReSi2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Re Si_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 3.12800000 0.00000000 0.00000000 B 0.00000000 3.14400000 0.00000000 C 1.56400000 1.57200000 3.83850000 &END CELL &COORD + SCALED Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si -0.33900000 -0.33900000 0.67800000 0.00000000 0.00000000 2.60250300 Si 0.33900000 0.33900000 -0.67800000 0.00000000 0.00000000 -2.60250300 diff --git a/tests/QS/regtest-sym/c_27_SSi2.inp b/tests/QS/regtest-sym/c_27_SSi2.inp index cf80593f68..d78c3861e1 100644 --- a/tests/QS/regtest-sym/c_27_SSi2.inp +++ b/tests/QS/regtest-sym/c_27_SSi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #S Si_2 & Ibam & D^{26}_{2h} & #72 & C42 & oI12 - UNIT SCALED_ANGSTROM A -4.77250000 2.78200000 2.77600000 B 4.77250000 -2.78200000 2.77600000 C 4.77250000 2.78200000 -2.77600000 &END CELL &COORD + SCALED Si .25000000 .25000000 .00000000 .00000000 .00000000 1.38800000 Si -.25000000 -.25000000 .00000000 .00000000 .00000000 -1.38800000 S .20879996 .11820000 .32699996 1.12821900 1.16176300 .00000000 diff --git a/tests/QS/regtest-sym/c_27_Sb2O3.inp b/tests/QS/regtest-sym/c_27_Sb2O3.inp index 125502524b..538beab12a 100644 --- a/tests/QS/regtest-sym/c_27_Sb2O3.inp +++ b/tests/QS/regtest-sym/c_27_Sb2O3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Sb_2 O_3 & Pccn-D_{2h}^{10} #56 & oP20 & Villars and Calvert, Pearson's Handbook v. IV, p 4758 - UNIT SCALED_ANGSTROM A 4.91100000 0.00000000 0.00000000 B 0.00000000 12.46400000 0.00000000 C 0.00000000 0.00000000 5.41200000 &END CELL &COORD + SCALED O 0.25000000 0.25000000 0.02290000 1.22775000 3.11600000 0.12393480 O 0.75000000 0.75000000 0.47710000 3.68325000 9.34800000 2.58206520 O 0.75000000 0.75000000 -0.02290000 3.68325000 9.34800000 -0.12393480 diff --git a/tests/QS/regtest-sym/c_27_Sb2S3.inp b/tests/QS/regtest-sym/c_27_Sb2S3.inp index 5171a466fe..b75a888cfb 100644 --- a/tests/QS/regtest-sym/c_27_Sb2S3.inp +++ b/tests/QS/regtest-sym/c_27_Sb2S3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 - UNIT SCALED_ANGSTROM A 11.28000000 0.00000000 0.00000000 B 0.00000000 3.83000000 0.00000000 C 0.00000000 0.00000000 11.20000000 &END CELL &COORD + SCALED Sb 0.03100000 0.25000000 0.32800000 0.34968000 0.95750000 3.67360000 Sb 0.53100000 0.25000000 0.17200000 5.98968000 0.95750000 1.92640000 Sb -0.03100000 -0.25000000 -0.32800000 -0.34968000 -0.95750000 -3.67360000 diff --git a/tests/QS/regtest-sym/c_27_SnS.inp b/tests/QS/regtest-sym/c_27_SnS.inp index 80e6fff879..499e68809b 100644 --- a/tests/QS/regtest-sym/c_27_SnS.inp +++ b/tests/QS/regtest-sym/c_27_SnS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SnS & Pnma-D_{2h}^{16} #62 & B29 & oP8 & Strukturbericht III, pp. 14-15 - UNIT SCALED_ANGSTROM A 11.18000000 0.00000000 0.00000000 B 0.00000000 3.98000000 0.00000000 C 0.00000000 0.00000000 4.33000000 &END CELL &COORD + SCALED Sn 0.11800000 0.25000000 0.11500000 1.31924000 0.99500000 0.49795000 Sn 0.38200000 0.75000000 0.61500000 4.27076000 2.98500000 2.66295000 Sn -0.11800000 0.75000000 -0.11500000 -1.31924000 2.98500000 -0.49795000 diff --git a/tests/QS/regtest-sym/c_27_TiO2.inp b/tests/QS/regtest-sym/c_27_TiO2.inp index 18c63df5ca..f41f90ea67 100644 --- a/tests/QS/regtest-sym/c_27_TiO2.inp +++ b/tests/QS/regtest-sym/c_27_TiO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 (Brookite) & Pbca (#61, D^{15}_{2h}) & C21 & oP24 & Strukturbericht II, 14 - UNIT SCALED_ANGSTROM A 9.16000000 0.00000000 0.00000000 B 0.00000000 5.43000000 0.00000000 C 0.00000000 0.00000000 5.13000000 &END CELL &COORD + SCALED Ti 0.12000000 0.11000000 -0.12000000 1.09920000 0.59730000 -0.61560000 Ti 0.62000000 0.39000000 0.12000000 5.67920000 2.11770000 0.61560000 Ti -0.12000000 0.61000000 0.62000000 -1.09920000 3.31230000 3.18060000 diff --git a/tests/QS/regtest-sym/c_27_TiS2.inp b/tests/QS/regtest-sym/c_27_TiS2.inp index f5ce2466f7..cb91523db5 100644 --- a/tests/QS/regtest-sym/c_27_TiS2.inp +++ b/tests/QS/regtest-sym/c_27_TiS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si_2 Ti & Fddd & #70 & oF24 & C54 - UNIT SCALED_ANGSTROM A .00000000 2.40000000 4.27525000 B 4.13355000 .00000000 4.27525000 C 4.13355000 2.40000000 .00000000 &END CELL &COORD + SCALED Ti .12500000 .12499988 .12500000 1.03338700 .60000000 1.06881200 Ti -.12500000 -.12499988 -.12500000 -1.03338700 -.60000000 -1.06881200 Si -.21150010 .46149998 .46150010 3.81526700 .60000000 1.06881200 diff --git a/tests/QS/regtest-sym/c_27_TlF.inp b/tests/QS/regtest-sym/c_27_TlF.inp index fa877139ec..6cd7cb6edc 100644 --- a/tests/QS/regtest-sym/c_27_TlF.inp +++ b/tests/QS/regtest-sym/c_27_TlF.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) - UNIT SCALED_ANGSTROM A 0.00000000 2.74750000 3.04000000 B 2.59000000 0.00000000 3.04000000 C 2.59000000 2.74750000 0.00000000 &END CELL &COORD + SCALED Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.50000000 0.50000000 -0.50000000 0.00000000 0.00000000 3.04000000 &END COORD diff --git a/tests/QS/regtest-sym/c_27_aIrV.inp b/tests/QS/regtest-sym/c_27_aIrV.inp index 9a6180077c..b928d8802c 100644 --- a/tests/QS/regtest-sym/c_27_aIrV.inp +++ b/tests/QS/regtest-sym/c_27_aIrV.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys - UNIT SCALED_ANGSTROM A 2.89550000 -3.37800000 0.00000000 B 2.89550000 3.37800000 0.00000000 C 0.00000000 0.00000000 2.79600000 &END CELL &COORD + SCALED Ir -0.22000000 0.22000000 0.50000000 0.00000000 1.48632000 1.39800000 Ir 0.22000000 -0.22000000 0.50000000 0.00000000 -1.48632000 1.39800000 V 0.28000000 0.28000000 0.00000000 1.62148000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_aNp.inp b/tests/QS/regtest-sym/c_27_aNp.inp index bb1d84d201..b25e16eeb5 100644 --- a/tests/QS/regtest-sym/c_27_aNp.inp +++ b/tests/QS/regtest-sym/c_27_aNp.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Np & Pnma & #62 & oP8 & A_c & Donohue, p. 151 - UNIT SCALED_ANGSTROM A 6.66300000 .00000000 .00000000 B .00000000 4.72300000 .00000000 C .00000000 .00000000 4.88700000 &END CELL &COORD + SCALED #replace Np by Mn and U be Fe Mn .03600000 .25000000 .20800000 .23986800 1.18075000 1.01649600 Mn .46400000 .75000000 -.29200000 3.09163200 3.54225000 -1.42700400 diff --git a/tests/QS/regtest-sym/c_27_aS.inp b/tests/QS/regtest-sym/c_27_aS.inp index 9f9637a15c..f90ee3e14a 100644 --- a/tests/QS/regtest-sym/c_27_aS.inp +++ b/tests/QS/regtest-sym/c_27_aS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-S & Fddd-D_{2h}^{24} #70 & oF128 & A16 & Villars and Calvert, Pearson's Handbook IV, 5117 - UNIT SCALED_ANGSTROM A 0.00000000 6.42250000 12.18450000 B 5.21850000 0.00000000 12.18450000 C 5.21850000 6.42250000 0.00000000 &END CELL &COORD + SCALED S 1.04880000 0.85440000 0.85640000 8.92780980 12.23614700 23.18954040 S -1.04880000 -0.85440000 -0.85640000 -8.92780980-12.23614700-23.18954040 S -2.25960000 0.85640000 0.85440000 8.92780980 -9.02489700-17.09729040 diff --git a/tests/QS/regtest-sym/c_27_aU.inp b/tests/QS/regtest-sym/c_27_aU.inp index b81558d9d9..7ef5a1204d 100644 --- a/tests/QS/regtest-sym/c_27_aU.inp +++ b/tests/QS/regtest-sym/c_27_aU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha U & Cmcm-D_{2h}^{17} #63 & oC4 & A20 & Pearson, Alloys, p. 764 - UNIT SCALED_ANGSTROM A 1.42700000 -2.93500000 0.00000000 B 1.42700000 2.93500000 0.00000000 C 0.00000000 0.00000000 4.95500000 &END CELL &COORD + SCALED #replace U by Cu Cu -0.10166283 0.10166283 0.25000000 0.00000000 0.59676081 1.23875000 Cu 0.10166283 -0.10166283 -0.25000000 0.00000000 -0.59676081 -1.23875000 diff --git a/tests/QS/regtest-sym/c_27_bP.inp b/tests/QS/regtest-sym/c_27_bP.inp index b99cf0b0ee..0a560cc2fa 100644 --- a/tests/QS/regtest-sym/c_27_bP.inp +++ b/tests/QS/regtest-sym/c_27_bP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 - UNIT SCALED_ANGSTROM A 1.65700000 -5.24000000 0.00000000 B 1.65700000 5.24000000 0.00000000 C 0.00000000 0.00000000 4.37600000 &END CELL &COORD + SCALED P -0.10135060 0.10135060 0.08119100 0.00000000 1.06215429 0.35529182 P 0.10135060 -0.10135060 -0.08119100 0.00000000 -1.06215429 -0.35529182 P 0.39864940 0.60135060 0.41880900 1.65700000 1.06215429 1.83270818 diff --git a/tests/QS/regtest-sym/c_27_gPu.inp b/tests/QS/regtest-sym/c_27_gPu.inp index 31d5b3f331..8dece0b114 100644 --- a/tests/QS/regtest-sym/c_27_gPu.inp +++ b/tests/QS/regtest-sym/c_27_gPu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma-Pu & Fddd-D_{2h}^{24} #70 & oF8 & Donohue, Elements, pp. 164-5 - UNIT SCALED_ANGSTROM A 0.00000000 2.88410000 5.08100000 B 1.57935000 0.00000000 5.08100000 C 1.57935000 2.88410000 0.00000000 &END CELL &COORD + SCALED #replace Pu by Ti Ti 0.12500000 0.12500000 0.12500000 0.39483750 0.72102500 1.27025000 Ti -0.12500000 -0.12500000 -0.12500000 -0.39483750 -0.72102500 -1.27025000 diff --git a/tests/QS/regtest-sym/c_27_sGa.inp b/tests/QS/regtest-sym/c_27_sGa.inp index 0745547339..47f0cac78f 100644 --- a/tests/QS/regtest-sym/c_27_sGa.inp +++ b/tests/QS/regtest-sym/c_27_sGa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha Ga & Cmca-D_{2h}^{18} #64 & oC8 & A11 & Villars and Calvert, Pearson's Handbook III, 3423 - UNIT SCALED_ANGSTROM A 2.25995000 -3.83015000 .00000000 B 2.25995000 3.83015000 .00000000 C .00000000 .00000000 4.52590000 &END CELL &COORD + SCALED Ga -.15490000 .15490000 .08100000 .00000000 1.18658047 .36659790 Ga .15490000 -.15490000 -.08100000 .00000000 -1.18658047 -.36659790 Ga -.65490000 .65490000 .41900000 .00000000 5.01673047 1.89635210 diff --git a/tests/QS/regtest-sym/c_28_CO.inp b/tests/QS/regtest-sym/c_28_CO.inp index e5334ce84d..fbf84dd0be 100644 --- a/tests/QS/regtest-sym/c_28_CO.inp +++ b/tests/QS/regtest-sym/c_28_CO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CO & P2_1 3 (#198, T^4) & B21 & cF8 - UNIT SCALED_ANGSTROM A 5.63000000 0.00000000 0.00000000 B 0.00000000 5.63000000 0.00000000 C 0.00000000 0.00000000 5.63000000 &END CELL &COORD + SCALED C 0.06000000 0.06000000 0.06000000 0.33780000 0.33780000 0.33780000 C 0.56000000 0.44000000 -0.06000000 3.15280000 2.47720000 -0.33780000 C -0.06000000 0.56000000 0.44000000 -0.33780000 3.15280000 2.47720000 diff --git a/tests/QS/regtest-sym/c_28_CoU.inp b/tests/QS/regtest-sym/c_28_CoU.inp index 1b430933fc..6b01943bad 100644 --- a/tests/QS/regtest-sym/c_28_CoU.inp +++ b/tests/QS/regtest-sym/c_28_CoU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CoU & I2_13 & T^5 & #199 & cI16 & B_a - UNIT SCALED_ANGSTROM A -3.17785000 3.17785000 3.17785000 B 3.17785000 -3.17785000 3.17785000 C 3.17785000 3.17785000 -3.17785000 &END CELL &COORD + SCALED #replace U by Ga Co 0.58800000 0.58800000 0.58800000 1.86857580 1.86857580 1.86857580 Co 0.50000000 0.00000000 -0.08800000 -1.86857580 1.30927420 1.86857580 diff --git a/tests/QS/regtest-sym/c_28_CuPt.inp b/tests/QS/regtest-sym/c_28_CuPt.inp index 83606650e2..890897512c 100644 --- a/tests/QS/regtest-sym/c_28_CuPt.inp +++ b/tests/QS/regtest-sym/c_28_CuPt.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CuPt & R(-3)m (#167) & hR32 & L1_1 - UNIT SCALED_ANGSTROM A 3.70000000 1.80000000 1.80000000 B 1.80000000 3.70000000 1.80000000 C 1.80000000 1.80000000 3.70000000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pt .50000000 .50000000 .50000000 3.65000000 3.65000000 3.65000000 &END COORD diff --git a/tests/QS/regtest-sym/c_28_Ga4Ni.inp b/tests/QS/regtest-sym/c_28_Ga4Ni.inp index 6a7edfe7f1..50ca5d76b7 100644 --- a/tests/QS/regtest-sym/c_28_Ga4Ni.inp +++ b/tests/QS/regtest-sym/c_28_Ga4Ni.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -4.21475000 4.21475000 4.21475000 B 4.21475000 -4.21475000 4.21475000 C 4.21475000 4.21475000 -4.21475000 &END CELL &COORD + SCALED Ga 0.33360000 0.33360000 0.33360000 1.40604060 1.40604060 1.40604060 Ga 0.00000000 0.00000000 -0.33360000 -1.40604060 -1.40604060 1.40604060 Ga 0.00000000 -0.33360000 0.00000000 -1.40604060 1.40604060 -1.40604060 diff --git a/tests/QS/regtest-sym/c_28_NH3.inp b/tests/QS/regtest-sym/c_28_NH3.inp index d5a7e2dc44..52e3711b22 100644 --- a/tests/QS/regtest-sym/c_28_NH3.inp +++ b/tests/QS/regtest-sym/c_28_NH3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 - UNIT SCALED_ANGSTROM A 5.09100000 0.00000000 0.00000000 B 0.00000000 5.09100000 0.00000000 C 0.00000000 0.00000000 5.09100000 &END CELL &COORD + SCALED N 0.21700000 0.21700000 0.21700000 1.10474700 1.10474700 1.10474700 N 0.71700000 0.28300000 -0.21700000 3.65024700 1.44075300 -1.10474700 N -0.21700000 0.71700000 0.28300000 -1.10474700 3.65024700 1.44075300 diff --git a/tests/QS/regtest-sym/c_28_NiSSb.inp b/tests/QS/regtest-sym/c_28_NiSSb.inp index 706bbd588d..9f78db60b4 100644 --- a/tests/QS/regtest-sym/c_28_NiSSb.inp +++ b/tests/QS/regtest-sym/c_28_NiSSb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.88100000 0.00000000 0.00000000 B 0.00000000 5.88100000 0.00000000 C 0.00000000 0.00000000 5.88100000 &END CELL &COORD + SCALED Ni -0.02400000 -0.02400000 -0.02400000 -0.14114400 -0.14114400 -0.14114400 Ni -0.47600000 0.02400000 0.47600000 -2.79935600 0.14114400 2.79935600 Ni 0.02400000 0.47600000 -0.47600000 0.14114400 2.79935600 -2.79935600 diff --git a/tests/QS/regtest-sym/c_28_aHg.inp b/tests/QS/regtest-sym/c_28_aHg.inp index 6023f04ee3..0dbc0fca63 100644 --- a/tests/QS/regtest-sym/c_28_aHg.inp +++ b/tests/QS/regtest-sym/c_28_aHg.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 2.92889471 0.47518459 0.47518459 B 0.47518459 2.92889471 0.47518459 C 0.47518459 0.47518459 2.92889471 &END CELL &COORD + SCALED Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_28_arsenic.inp b/tests/QS/regtest-sym/c_28_arsenic.inp index bd7dceb745..162ffeea08 100644 --- a/tests/QS/regtest-sym/c_28_arsenic.inp +++ b/tests/QS/regtest-sym/c_28_arsenic.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 0.25712604 2.91596103 2.91596103 B 2.91596103 0.25712604 2.91596103 C 2.91596103 2.91596103 0.25712604 &END CELL &COORD + SCALED As 0.22553300 0.22553300 0.22553300 1.37328129 1.37328129 1.37328129 As -0.22553300 -0.22553300 -0.22553300 -1.37328129 -1.37328129 -1.37328129 &END COORD diff --git a/tests/QS/regtest-sym/c_28_bPo.inp b/tests/QS/regtest-sym/c_28_bPo.inp index 226e7f5c8a..66bcee5e51 100644 --- a/tests/QS/regtest-sym/c_28_bPo.inp +++ b/tests/QS/regtest-sym/c_28_bPo.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Po (beta) & A_i & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 2.98911671 -0.21818147 -0.21818147 B -0.21818147 2.98911671 -0.21818147 C -0.21818147 -0.21818147 2.98911671 &END CELL &COORD + SCALED #Replace Po by P P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_28_corundum.inp b/tests/QS/regtest-sym/c_28_corundum.inp index aca30b5ddf..70c8bafba5 100644 --- a/tests/QS/regtest-sym/c_28_corundum.inp +++ b/tests/QS/regtest-sym/c_28_corundum.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 O_3 (Corundum) & R(-3)c (#167) & hR10 & D5_1 & Pearson's Handbook, v. I, pp. 970-1 - UNIT SCALED_ANGSTROM A .25698400 3.62139800 3.62139800 B 3.62139800 .25698400 3.62139800 C 3.62139800 3.62139800 .25698400 &END CELL &COORD + SCALED Al .35228000 .35228000 .35228000 2.64202250 2.64202250 2.64202250 Al -.35228000 -.35228000 -.35228000 -2.64202250 -2.64202250 -2.64202250 Al .14772000 .14772000 .14772000 1.10786750 1.10786750 1.10786750 diff --git a/tests/QS/regtest-sym/c_29_Al12W.inp b/tests/QS/regtest-sym/c_29_Al12W.inp index d99c427def..dfb4f7988c 100644 --- a/tests/QS/regtest-sym/c_29_Al12W.inp +++ b/tests/QS/regtest-sym/c_29_Al12W.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 - UNIT SCALED_ANGSTROM A -3.79015000 3.79015000 3.79015000 B 3.79015000 -3.79015000 3.79015000 C 3.79015000 3.79015000 -3.79015000 &END CELL &COORD + SCALED W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al 0.49300000 0.30900000 0.18400000 0.00000000 1.39477520 2.34231270 Al 0.12500000 0.30900000 -0.18400000 0.00000000 -1.39477520 2.34231270 diff --git a/tests/QS/regtest-sym/c_29_BC8.inp b/tests/QS/regtest-sym/c_29_BC8.inp index adc2bc8922..2f087be7b4 100644 --- a/tests/QS/regtest-sym/c_29_BC8.inp +++ b/tests/QS/regtest-sym/c_29_BC8.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Silicon bc8 phase & Space group Ia(-3) (#206) - UNIT SCALED_ANGSTROM A -3.32000000 3.32000000 3.32000000 B 3.32000000 -3.32000000 3.32000000 C 3.32000000 3.32000000 -3.32000000 &END CELL &COORD + SCALED Si .20059940 .20059940 .20059940 .66599000 .66599000 .66599000 Si -.20059940 -.20059940 -.20059940 -.66599000 -.66599000 -.66599000 Si .29940060 .50000000 .00000000 .66599000 -.66599000 2.65401000 diff --git a/tests/QS/regtest-sym/c_29_SC16.inp b/tests/QS/regtest-sym/c_29_SC16.inp index 050d95c9e9..d580a7e10f 100644 --- a/tests/QS/regtest-sym/c_29_SC16.inp +++ b/tests/QS/regtest-sym/c_29_SC16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SC16 AlSb & P2_13 - T^4 #198 & cP16 - UNIT SCALED_ANGSTROM A 7.48411000 0.00000000 0.00000000 B 0.00000000 7.48411000 0.00000000 C 0.00000000 0.00000000 7.48411000 &END CELL &COORD + SCALED Al 0.14969983 0.14969983 0.14969983 1.12037000 1.12037000 1.12037000 Al 0.64970050 0.35030084 0.85030017 4.86243000 2.62169000 6.36374000 Al 0.85030017 0.64970050 0.35030084 6.36374000 4.86243000 2.62169000 diff --git a/tests/QS/regtest-sym/c_29_aN2.inp b/tests/QS/regtest-sym/c_29_aN2.inp index 099d8c5fad..2ca35a5d48 100644 --- a/tests/QS/regtest-sym/c_29_aN2.inp +++ b/tests/QS/regtest-sym/c_29_aN2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #N_2 (alpha) & Pa(-3)-T_h^6 #205 & cP8 & Wyckoff Vol I., pp. 29-30 - UNIT SCALED_ANGSTROM A 5.64400000 0.00000000 0.00000000 B 0.00000000 5.64400000 0.00000000 C 0.00000000 0.00000000 5.64400000 &END CELL &COORD + SCALED N 0.05400000 0.05400000 0.05400000 0.30477600 0.30477600 0.30477600 N 0.44600000 -0.05400000 0.55400000 2.51722400 -0.30477600 3.12677600 N -0.05400000 0.55400000 0.44600000 -0.30477600 3.12677600 2.51722400 diff --git a/tests/QS/regtest-sym/c_29_bixbyite.inp b/tests/QS/regtest-sym/c_29_bixbyite.inp index 6c33093866..d7938c1b9c 100644 --- a/tests/QS/regtest-sym/c_29_bixbyite.inp +++ b/tests/QS/regtest-sym/c_29_bixbyite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_2 O_3 & Ia(-3)-T_h^7 #206 (bde) & D5_3 & cI80 & Dachs, Zf Kristall. 107, 37 - UNIT SCALED_ANGSTROM A -4.70000000 4.70000000 4.70000000 B 4.70000000 -4.70000000 4.70000000 C 4.70000000 4.70000000 -4.70000000 &END CELL &COORD + SCALED Fe 0.50000000 0.50000000 0.50000000 2.35000000 2.35000000 2.35000000 Fe 0.50000000 0.00000000 0.00000000 -2.35000000 2.35000000 2.35000000 Fe 0.00000000 0.50000000 0.00000000 2.35000000 -2.35000000 2.35000000 diff --git a/tests/QS/regtest-sym/c_29_skutterudite.inp b/tests/QS/regtest-sym/c_29_skutterudite.inp index 6f65ce9917..fb99f26ff4 100644 --- a/tests/QS/regtest-sym/c_29_skutterudite.inp +++ b/tests/QS/regtest-sym/c_29_skutterudite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co - UNIT SCALED_ANGSTROM A -4.10275000 4.10275000 4.10275000 B 4.10275000 -4.10275000 4.10275000 C 4.10275000 4.10275000 -4.10275000 &END CELL &COORD + SCALED Ni .50000000 .50000000 .50000000 2.05137500 2.05137500 2.05137500 Ni .50000000 .00000000 .00000000 -2.05137500 2.05137500 2.05137500 Ni .00000000 .50000000 .00000000 2.05137500 -2.05137500 2.05137500 diff --git a/tests/QS/regtest-sym/c_2_Cf.inp b/tests/QS/regtest-sym/c_2_Cf.inp index 2dea0f9eea..7a140961e3 100644 --- a/tests/QS/regtest-sym/c_2_Cf.inp +++ b/tests/QS/regtest-sym/c_2_Cf.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cf & P(-1) (#2, C^1_i) & aP4 & Donohue - UNIT SCALED_ANGSTROM A 3.30700000 0.00000000 0.00000000 B 0.55574000 7.39114000 0.00000000 C 0.23614000 0.02819000 2.78286000 &END CELL &COORD + SCALED # use P instead of Cf P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P 0.00000000 0.50000000 0.00000000 0.27787000 3.69557000 0.00000000 diff --git a/tests/QS/regtest-sym/c_2_P2I4.inp b/tests/QS/regtest-sym/c_2_P2I4.inp index 83a7b62a97..f6fa4e9642 100644 --- a/tests/QS/regtest-sym/c_2_P2I4.inp +++ b/tests/QS/regtest-sym/c_2_P2I4.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #P_2 I_4 & P(-1)-C_i^1 #2 & Wyckoff, Vol. I, p 375 - UNIT SCALED_ANGSTROM A 4.56000000 0.00000000 0.00000000 B -1.00696027 6.98782019 0.00000000 C -2.15943322 0.96138158 7.01231728 &END CELL &COORD + SCALED P 0.39700000 0.63900000 0.46300000 0.16705481 4.91033677 3.24670290 P -0.39700000 -0.63900000 -0.46300000 -0.16705481 -4.91033677 -3.24670290 I 0.55700000 0.73000000 0.16500000 1.44853252 5.25973670 1.15703235 diff --git a/tests/QS/regtest-sym/c_2_aPu.inp b/tests/QS/regtest-sym/c_2_aPu.inp index f702c4a697..1cb292a86a 100644 --- a/tests/QS/regtest-sym/c_2_aPu.inp +++ b/tests/QS/regtest-sym/c_2_aPu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Pu & mP16 & P2_1/m -- C_{2h}^2 (#11) & H used to denote unit cell bounda - UNIT SCALED_ANGSTROM A 6.18300000 0.00000000 0.00000000 B 0.00000000 4.82200000 0.00000000 C -2.23814410 0.00000000 10.73210510 &END CELL &COORD + SCALED #replace Pu by Te H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 H 1.00000000 0.00000000 0.00000000 6.18300000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_31_AsCu3S4.inp b/tests/QS/regtest-sym/c_31_AsCu3S4.inp index 4c77b9c2f2..11ca79284e 100644 --- a/tests/QS/regtest-sym/c_31_AsCu3S4.inp +++ b/tests/QS/regtest-sym/c_31_AsCu3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.28000000 0.00000000 0.00000000 B 0.00000000 5.28000000 0.00000000 C 0.00000000 0.00000000 5.28000000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.00000000 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 Cu 0.50000000 0.00000000 0.50000000 2.64000000 0.00000000 2.64000000 diff --git a/tests/QS/regtest-sym/c_31_C3Pu2.inp b/tests/QS/regtest-sym/c_31_C3Pu2.inp index b39a3c5e8b..fc13d41f93 100644 --- a/tests/QS/regtest-sym/c_31_C3Pu2.inp +++ b/tests/QS/regtest-sym/c_31_C3Pu2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_3 Pu_2 & D5_c & I(-4)3d-T_d^6 #220 & cI40 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -4.06600000 4.06600000 4.06600000 B 4.06600000 -4.06600000 4.06600000 C 4.06600000 4.06600000 -4.06600000 &END CELL &COORD + SCALED #replace Pu by Fe Fe 0.10000000 0.10000000 0.10000000 0.40660000 0.40660000 0.40660000 Fe 0.50000000 0.00000000 0.40000000 -0.40660000 3.65940000 0.40660000 diff --git a/tests/QS/regtest-sym/c_31_Cu5Zn8.inp b/tests/QS/regtest-sym/c_31_Cu5Zn8.inp index 14d60f8a70..73216fd1d0 100644 --- a/tests/QS/regtest-sym/c_31_Cu5Zn8.inp +++ b/tests/QS/regtest-sym/c_31_Cu5Zn8.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma Brass Cu_5 Zn_8 & I(-4)3m - T_d^3 #217 (c^2eg) & cF52 - UNIT SCALED_ANGSTROM A -4.43450000 4.43450000 4.43450000 B 4.43450000 -4.43450000 4.43450000 C 4.43450000 4.43450000 -4.43450000 &END CELL &COORD + SCALED Zn 0.21780000 0.21780000 0.21780000 0.96583410 0.96583410 0.96583410 Zn -0.21780000 0.00000000 0.00000000 0.96583410 -0.96583410 -0.96583410 Zn 0.00000000 -0.21780000 0.00000000 -0.96583410 0.96583410 -0.96583410 diff --git a/tests/QS/regtest-sym/c_31_Fe4C.inp b/tests/QS/regtest-sym/c_31_Fe4C.inp index 65ff9244f5..951fe3f6c7 100644 --- a/tests/QS/regtest-sym/c_31_Fe4C.inp +++ b/tests/QS/regtest-sym/c_31_Fe4C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_4 C & P(-4)3m (#215) & cP5 - UNIT SCALED_ANGSTROM A 3.87800000 .00000000 .00000000 B .00000000 3.87800000 .00000000 C .00000000 .00000000 3.87800000 &END CELL &COORD + SCALED C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Fe .26500000 .26500000 .26500000 1.02767000 1.02767000 1.02767000 Fe .26500000 -.26500000 -.26500000 1.02767000 -1.02767000 -1.02767000 diff --git a/tests/QS/regtest-sym/c_31_MgAgAs.inp b/tests/QS/regtest-sym/c_31_MgAgAs.inp index 9e18c08101..9c0141f8eb 100644 --- a/tests/QS/regtest-sym/c_31_MgAgAs.inp +++ b/tests/QS/regtest-sym/c_31_MgAgAs.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C1_b & F(-4)3m (#216) & cF12 & MgAgAs (Half Heusler) / AlLiSi (previous version had As and Ag switched) - UNIT SCALED_ANGSTROM A .00000000 3.10500000 3.10500000 B 3.10500000 .00000000 3.10500000 C 3.10500000 3.10500000 .00000000 &END CELL &COORD + SCALED Mg .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ag .50000000 .50000000 .50000000 3.10500000 3.10500000 3.10500000 As .25000000 .25000000 .25000000 1.55250000 1.55250000 1.55250000 diff --git a/tests/QS/regtest-sym/c_31_MgSnCu4.inp b/tests/QS/regtest-sym/c_31_MgSnCu4.inp index 2190ced846..d9ff79e680 100644 --- a/tests/QS/regtest-sym/c_31_MgSnCu4.inp +++ b/tests/QS/regtest-sym/c_31_MgSnCu4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Sn Cu_4 & F(-4)3m-T_d^2 #216 & cF24 & Pearson, Alloys, p. 656 - UNIT SCALED_ANGSTROM A 0.00000000 3.52183664 3.52183664 B 3.52183664 0.00000000 3.52183664 C 3.52183664 3.52183664 0.00000000 &END CELL &COORD + SCALED Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.25000000 0.25000000 0.25000000 1.76091832 1.76091832 1.76091832 Cu -0.37500000 -0.37500000 -0.37500000 -2.64137748 -2.64137748 -2.64137748 diff --git a/tests/QS/regtest-sym/c_31_SiF4.inp b/tests/QS/regtest-sym/c_31_SiF4.inp index 15180be3c9..27c4546e1f 100644 --- a/tests/QS/regtest-sym/c_31_SiF4.inp +++ b/tests/QS/regtest-sym/c_31_SiF4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 - UNIT SCALED_ANGSTROM A -2.70500000 2.70500000 2.70500000 B 2.70500000 -2.70500000 2.70500000 C 2.70500000 2.70500000 -2.70500000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.33000000 0.33000000 0.33000000 0.89265000 0.89265000 0.89265000 F -0.33000000 0.00000000 0.00000000 0.89265000 -0.89265000 -0.89265000 diff --git a/tests/QS/regtest-sym/c_31_aMn.inp b/tests/QS/regtest-sym/c_31_aMn.inp index 975225a44f..52340f5c49 100644 --- a/tests/QS/regtest-sym/c_31_aMn.inp +++ b/tests/QS/regtest-sym/c_31_aMn.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #alpha Mn & I(-4)3m-T_d^3 #217 (acg^2) & A12 & cI58 & Donohue, p 192 - UNIT SCALED_ANGSTROM A -4.45640000 4.45640000 4.45640000 B 4.45640000 -4.45640000 4.45640000 C 4.45640000 4.45640000 -4.45640000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.63574000 0.63574000 0.63574000 2.83311174 2.83311174 2.83311174 Mn -0.63574000 0.00000000 0.00000000 2.83311174 -2.83311174 -2.83311174 diff --git a/tests/QS/regtest-sym/c_31_cl16.inp b/tests/QS/regtest-sym/c_31_cl16.inp index b45ea42f50..f7a209230d 100644 --- a/tests/QS/regtest-sym/c_31_cl16.inp +++ b/tests/QS/regtest-sym/c_31_cl16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Li & cI16 & I(-4)3d-T_d^6 & Hanfland et al., Nature 408, 174-8 (9 November 2000) - UNIT SCALED_ANGSTROM A -2.63580000 2.63580000 2.63580000 B 2.63580000 -2.63580000 2.63580000 C 2.63580000 2.63580000 -2.63580000 &END CELL &COORD + SCALED Li 0.09800000 0.09800000 0.09800000 0.25830840 0.25830840 0.25830840 Li -0.40200000 -0.40200000 -0.40200000 -1.05959160 -1.05959160 -1.05959160 Li 0.40200000 0.50000000 0.00000000 0.25830840 -0.25830840 2.37749160 diff --git a/tests/QS/regtest-sym/c_31_sulvanite.inp b/tests/QS/regtest-sym/c_31_sulvanite.inp index 1da82995e9..f934041038 100644 --- a/tests/QS/regtest-sym/c_31_sulvanite.inp +++ b/tests/QS/regtest-sym/c_31_sulvanite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 - UNIT SCALED_ANGSTROM A 5.39120000 .00000000 .00000000 B .00000000 5.39120000 .00000000 C .00000000 .00000000 5.39120000 &END CELL &COORD + SCALED V .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu .50000000 .00000000 .00000000 2.69560000 .00000000 .00000000 Cu .00000000 .50000000 .00000000 .00000000 2.69560000 .00000000 diff --git a/tests/QS/regtest-sym/c_31_zincblende.inp b/tests/QS/regtest-sym/c_31_zincblende.inp index 19ae0bf456..e7df52e8fa 100644 --- a/tests/QS/regtest-sym/c_31_zincblende.inp +++ b/tests/QS/regtest-sym/c_31_zincblende.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ZnS (Zincblende) & Fm(-3)m-T_d^2 #216 & cF8 & B3 & Wyckoff v I p 108-110 - UNIT SCALED_ANGSTROM A 0.00000000 2.70465000 2.70465000 B 2.70465000 0.00000000 2.70465000 C 2.70465000 2.70465000 0.00000000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S 0.25000000 0.25000000 0.25000000 1.35232500 1.35232500 1.35232500 &END COORD diff --git a/tests/QS/regtest-sym/c_32_Ag2O.inp b/tests/QS/regtest-sym/c_32_Ag2O.inp index d9516944a7..28fb5f07c8 100644 --- a/tests/QS/regtest-sym/c_32_Ag2O.inp +++ b/tests/QS/regtest-sym/c_32_Ag2O.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag_2 O (Cuprite) Pn(-3)m (#224) & cP6 & C3 - UNIT SCALED_ANGSTROM A 4.72300000 .00000000 .00000000 B .00000000 4.72300000 .00000000 C .00000000 .00000000 4.72300000 &END CELL &COORD + SCALED Ag .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ag .00000000 .50000000 .50000000 .00000000 2.36150000 2.36150000 Ag .50000000 .00000000 .50000000 2.36150000 .00000000 2.36150000 diff --git a/tests/QS/regtest-sym/c_32_B6Cu.inp b/tests/QS/regtest-sym/c_32_B6Cu.inp index 008b96f178..eacd8ee3f4 100644 --- a/tests/QS/regtest-sym/c_32_B6Cu.inp +++ b/tests/QS/regtest-sym/c_32_B6Cu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B_6 Ca & Pm(-3)m & #221 & cP7 & D2_1 - UNIT SCALED_ANGSTROM A 4.14500000 .00000000 .00000000 B .00000000 4.14500000 .00000000 C .00000000 .00000000 4.14500000 &END CELL &COORD + SCALED Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 B .20700000 .50000000 .50000000 .85801500 2.07250000 2.07250000 B -.20700000 .50000000 .50000000 -.85801500 2.07250000 2.07250000 diff --git a/tests/QS/regtest-sym/c_32_BaHg11.inp b/tests/QS/regtest-sym/c_32_BaHg11.inp index 888aaae948..a7163506c0 100644 --- a/tests/QS/regtest-sym/c_32_BaHg11.inp +++ b/tests/QS/regtest-sym/c_32_BaHg11.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ba Hg_{11} & Pm(-3)m-O_h^1 #221 & cP36 & D2_e & Pearon's Alloys pp. 751-3 - UNIT SCALED_ANGSTROM A 9.60000000 0.00000000 0.00000000 B 0.00000000 9.60000000 0.00000000 C 0.00000000 0.00000000 9.60000000 &END CELL &COORD + SCALED Ba 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 0.00000000 Ba 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 Ba 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 diff --git a/tests/QS/regtest-sym/c_32_Ca33Ge.inp b/tests/QS/regtest-sym/c_32_Ca33Ge.inp index e54d0c3ab5..e81a68f88e 100644 --- a/tests/QS/regtest-sym/c_32_Ca33Ge.inp +++ b/tests/QS/regtest-sym/c_32_Ca33Ge.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 - UNIT SCALED_ANGSTROM A 0.00000000 4.30000000 4.30000000 B 4.30000000 0.00000000 4.30000000 C 4.30000000 4.30000000 0.00000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 1.00000000 0.50000000 6.45000000 2.15000000 4.30000000 C 1.00000000 0.50000000 0.00000000 2.15000000 4.30000000 6.45000000 diff --git a/tests/QS/regtest-sym/c_32_Ca7Ge.inp b/tests/QS/regtest-sym/c_32_Ca7Ge.inp index dfe9b1d769..a0518247c6 100644 --- a/tests/QS/regtest-sym/c_32_Ca7Ge.inp +++ b/tests/QS/regtest-sym/c_32_Ca7Ge.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ca_7 Ge & Fm(-3)m-O_h^5 #225 & cF32 & Pearson's Handbook Vol. IV, p. 2057 - UNIT SCALED_ANGSTROM A 0.00000000 4.72500000 4.72500000 B 4.72500000 0.00000000 4.72500000 C 4.72500000 4.72500000 0.00000000 &END CELL &COORD + SCALED Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ca 0.50000000 0.00000000 0.00000000 0.00000000 2.36250000 2.36250000 Ca 0.00000000 0.50000000 0.00000000 2.36250000 0.00000000 2.36250000 diff --git a/tests/QS/regtest-sym/c_32_Cr23C6.inp b/tests/QS/regtest-sym/c_32_Cr23C6.inp index 52db6f78d0..ad4efa35c0 100644 --- a/tests/QS/regtest-sym/c_32_Cr23C6.inp +++ b/tests/QS/regtest-sym/c_32_Cr23C6.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 - UNIT SCALED_ANGSTROM A 0.00000000 5.32500000 5.32500000 B 5.32500000 0.00000000 5.32500000 C 5.32500000 5.32500000 0.00000000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.25000000 0.25000000 0.25000000 2.66250000 2.66250000 2.66250000 Fe 0.75000000 0.75000000 0.75000000 7.98750000 7.98750000 7.98750000 diff --git a/tests/QS/regtest-sym/c_32_Cr3Si.inp b/tests/QS/regtest-sym/c_32_Cr3Si.inp index 813534ff70..eb34d97d66 100644 --- a/tests/QS/regtest-sym/c_32_Cr3Si.inp +++ b/tests/QS/regtest-sym/c_32_Cr3Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook - UNIT SCALED_ANGSTROM A 4.55000000 0.00000000 0.00000000 B 0.00000000 4.55000000 0.00000000 C 0.00000000 0.00000000 4.55000000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.50000000 0.50000000 0.50000000 2.27500000 2.27500000 2.27500000 Cr 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_CsCl.inp b/tests/QS/regtest-sym/c_32_CsCl.inp index 1a30da7a1d..16992a7552 100644 --- a/tests/QS/regtest-sym/c_32_CsCl.inp +++ b/tests/QS/regtest-sym/c_32_CsCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CsCl & Pm(-3)m-O_h^1 #221 & cP2 & B2 & Kittel p. 17 - UNIT SCALED_ANGSTROM A 4.11000000 0.00000000 0.00000000 B 0.00000000 4.11000000 0.00000000 C 0.00000000 0.00000000 4.11000000 &END CELL &COORD + SCALED Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cl 0.50000000 0.50000000 0.50000000 2.05500000 2.05500000 2.05500000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_Cu2Mg.inp b/tests/QS/regtest-sym/c_32_Cu2Mg.inp index fda085c731..63b4190fd3 100644 --- a/tests/QS/regtest-sym/c_32_Cu2Mg.inp +++ b/tests/QS/regtest-sym/c_32_Cu2Mg.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2Mg (cubic Laves) & Fd(-3)m-O_h^7 (#227) & cF24 & C15 & Wyckoff Vol. I, p. 365 - UNIT SCALED_ANGSTROM A 0.00000000 3.51000000 3.51000000 B 3.51000000 0.00000000 3.51000000 C 3.51000000 3.51000000 0.00000000 &END CELL &COORD + SCALED Mg 0.12500000 0.12500000 0.12500000 0.87750000 0.87750000 0.87750000 Mg -0.12500000 -0.12500000 -0.12500000 -0.87750000 -0.87750000 -0.87750000 Cu 0.50000000 0.50000000 0.50000000 3.51000000 3.51000000 3.51000000 diff --git a/tests/QS/regtest-sym/c_32_Cu3Au.inp b/tests/QS/regtest-sym/c_32_Cu3Au.inp index 0d3b86aa5f..6d39c727d1 100644 --- a/tests/QS/regtest-sym/c_32_Cu3Au.inp +++ b/tests/QS/regtest-sym/c_32_Cu3Au.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3 Au & Pm(-3)m-O_h^1 #221 & cP4 & L1_2 & Pearson's Alloys p. 322 - UNIT SCALED_ANGSTROM A 3.75000000 0.00000000 0.00000000 B 0.00000000 3.75000000 0.00000000 C 0.00000000 0.00000000 3.75000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.00000000 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 Cu 0.50000000 0.00000000 0.50000000 1.87500000 0.00000000 1.87500000 diff --git a/tests/QS/regtest-sym/c_32_F3W3C.inp b/tests/QS/regtest-sym/c_32_F3W3C.inp index f6586fc9b5..d5ed7acb83 100644 --- a/tests/QS/regtest-sym/c_32_F3W3C.inp +++ b/tests/QS/regtest-sym/c_32_F3W3C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_3 W_3 C & E9_3 & Fd(-3)m-O_h^7 #227 & cF112 & Strukturbericht II pp. 71-2 - UNIT SCALED_ANGSTROM A 0.00000000 5.52000000 5.52000000 B 5.52000000 0.00000000 5.52000000 C 5.52000000 5.52000000 0.00000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.50000000 0.00000000 0.00000000 0.00000000 2.76000000 2.76000000 C 0.00000000 0.50000000 0.00000000 2.76000000 0.00000000 2.76000000 diff --git a/tests/QS/regtest-sym/c_32_Ga4Ni3.inp b/tests/QS/regtest-sym/c_32_Ga4Ni3.inp index a0d52a4cb6..93d51bb882 100644 --- a/tests/QS/regtest-sym/c_32_Ga4Ni3.inp +++ b/tests/QS/regtest-sym/c_32_Ga4Ni3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_4 Ni_3 & Ia(-3)d & O_h^{10} & #230 & cI112 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -5.70550000 5.70550000 5.70550000 B 5.70550000 -5.70550000 5.70550000 C 5.70550000 5.70550000 -5.70550000 &END CELL &COORD + SCALED Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ga 0.00000000 0.50000000 0.50000000 5.70550000 0.00000000 0.00000000 Ga 0.50000000 0.00000000 0.50000000 0.00000000 5.70550000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_Heusler.inp b/tests/QS/regtest-sym/c_32_Heusler.inp index caf5f0a319..211f22d2c6 100644 --- a/tests/QS/regtest-sym/c_32_Heusler.inp +++ b/tests/QS/regtest-sym/c_32_Heusler.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlMnCu_2 cF16 Fm(-3)m (#225) L2_1 (Heusler) - UNIT SCALED_ANGSTROM A .00000000 2.97850000 2.97850000 B 2.97850000 .00000000 2.97850000 C 2.97850000 2.97850000 .00000000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Mn .50000000 .50000000 .50000000 2.97850000 2.97850000 2.97850000 Cu -.25000000 -.25000000 -.25000000 -1.48925000 -1.48925000 -1.48925000 diff --git a/tests/QS/regtest-sym/c_32_La2O3.inp b/tests/QS/regtest-sym/c_32_La2O3.inp index 535a8feadc..dfb51ed92a 100644 --- a/tests/QS/regtest-sym/c_32_La2O3.inp +++ b/tests/QS/regtest-sym/c_32_La2O3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #cubic La_2 O_3 & Im(-3)m-O_h^9 #229 & cI5 & O 1/2 filled & Villars and Calvert, Pearson's Handbook IV, 4189 - UNIT SCALED_ANGSTROM A -2.25500000 2.25500000 2.25500000 B 2.25500000 -2.25500000 2.25500000 C 2.25500000 2.25500000 -2.25500000 &END CELL &COORD + SCALED La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 O 0.00000000 0.50000000 0.50000000 2.25500000 0.00000000 0.00000000 O 0.50000000 0.00000000 0.50000000 0.00000000 2.25500000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_NaCl.inp b/tests/QS/regtest-sym/c_32_NaCl.inp index 6ba77a5c0f..d7e513bee6 100644 --- a/tests/QS/regtest-sym/c_32_NaCl.inp +++ b/tests/QS/regtest-sym/c_32_NaCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NaCl & Fm(-3)m-O_h^5 #225 & cF8 & B1 & Kittel p. 17 - UNIT SCALED_ANGSTROM A 0.00000000 2.81500000 2.81500000 B 2.81500000 0.00000000 2.81500000 C 2.81500000 2.81500000 0.00000000 &END CELL &COORD + SCALED Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cl 0.50000000 0.50000000 0.50000000 2.81500000 2.81500000 2.81500000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_NbO.inp b/tests/QS/regtest-sym/c_32_NbO.inp index 67200dcbb7..95fc006474 100644 --- a/tests/QS/regtest-sym/c_32_NbO.inp +++ b/tests/QS/regtest-sym/c_32_NbO.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbO Pm(-3)m (O^1_{h}, #221) & cP6 - UNIT SCALED_ANGSTROM A 4.21200000 .00000000 .00000000 B .00000000 4.21200000 .00000000 C .00000000 .00000000 4.21200000 &END CELL &COORD + SCALED Nb .00000000 .50000000 .50000000 .00000000 2.10600000 2.10600000 Nb .50000000 .00000000 .50000000 2.10600000 .00000000 2.10600000 Nb .50000000 .50000000 .00000000 2.10600000 2.10600000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_NiTi2.inp b/tests/QS/regtest-sym/c_32_NiTi2.inp index 112211fd9e..e7f26e92e5 100644 --- a/tests/QS/regtest-sym/c_32_NiTi2.inp +++ b/tests/QS/regtest-sym/c_32_NiTi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 - UNIT SCALED_ANGSTROM A 0.00000000 5.65965000 5.65965000 B 5.65965000 0.00000000 5.65965000 C 5.65965000 5.65965000 0.00000000 &END CELL &COORD + SCALED Ti 0.00000000 0.50000000 0.50000000 5.65965000 2.82982500 2.82982500 Ti 0.50000000 0.00000000 0.50000000 2.82982500 5.65965000 2.82982500 Ti 0.50000000 0.50000000 0.00000000 2.82982500 2.82982500 5.65965000 diff --git a/tests/QS/regtest-sym/c_32_Pt3O4.inp b/tests/QS/regtest-sym/c_32_Pt3O4.inp index 7e95c1de97..93db2aee39 100644 --- a/tests/QS/regtest-sym/c_32_Pt3O4.inp +++ b/tests/QS/regtest-sym/c_32_Pt3O4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pt_3 O_4 & Im(-3)m & O_h^9 & # 229 & cI14 - UNIT SCALED_ANGSTROM A -3.11300000 3.11300000 3.11300000 B 3.11300000 -3.11300000 3.11300000 C 3.11300000 3.11300000 -3.11300000 &END CELL &COORD + SCALED Pt .00000000 .50000000 .50000000 3.11300000 .00000000 -.00000000 Pt .50000000 .00000000 .50000000 .00000000 3.11300000 -.00000000 Pt .50000000 .50000000 .00000000 .00000000 -.00000000 3.11300000 diff --git a/tests/QS/regtest-sym/c_32_Sb2Tl7.inp b/tests/QS/regtest-sym/c_32_Sb2Tl7.inp index 131dcc126f..fa6a37a799 100644 --- a/tests/QS/regtest-sym/c_32_Sb2Tl7.inp +++ b/tests/QS/regtest-sym/c_32_Sb2Tl7.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 - UNIT SCALED_ANGSTROM A -5.80900000 5.80900000 5.80900000 B 5.80900000 -5.80900000 5.80900000 C 5.80900000 5.80900000 -5.80900000 &END CELL &COORD + SCALED Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Tl 0.34080000 0.34080000 0.34080000 1.97970720 1.97970720 1.97970720 Tl 0.34080000 0.00000000 0.00000000 -1.97970720 1.97970720 1.97970720 diff --git a/tests/QS/regtest-sym/c_32_Si34.inp b/tests/QS/regtest-sym/c_32_Si34.inp index ee9a175e6a..2fe3475912 100644 --- a/tests/QS/regtest-sym/c_32_Si34.inp +++ b/tests/QS/regtest-sym/c_32_Si34.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si(34) Clathrate & Fd(-3)m-O_h^7 #227 & cF136 & Adams et al. PRB 49, 8048 (1994) - UNIT SCALED_ANGSTROM A .00000000 7.43200000 7.43200000 B 7.43200000 .00000000 7.43200000 C 7.43200000 7.43200000 .00000000 &END CELL &COORD + SCALED Si .12500000 .12500000 .12500000 1.85800000 1.85800000 1.85800000 Si -.12500000 -.12500000 -.12500000 -1.85800000 -1.85800000 -1.85800000 Si .21740000 .21740000 .21740000 3.23143360 3.23143360 3.23143360 diff --git a/tests/QS/regtest-sym/c_32_Si46.inp b/tests/QS/regtest-sym/c_32_Si46.inp index fb3557d50d..c5f53f559d 100644 --- a/tests/QS/regtest-sym/c_32_Si46.inp +++ b/tests/QS/regtest-sym/c_32_Si46.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si(46) Clathrate & Pm(-3)n-O_h^3 #223 & cP46 & Adams et al. PRB 49, 8048 (1994) - UNIT SCALED_ANGSTROM A 10.35500000 .00000000 .00000000 B .00000000 10.35500000 .00000000 C .00000000 .00000000 10.35500000 &END CELL &COORD + SCALED Si .25000000 .50000000 .00000000 2.58875000 5.17750000 .00000000 Si .00000000 .25000000 .50000000 .00000000 2.58875000 5.17750000 Si .50000000 .00000000 .25000000 5.17750000 .00000000 2.58875000 diff --git a/tests/QS/regtest-sym/c_32_UB12.inp b/tests/QS/regtest-sym/c_32_UB12.inp index 0a1699a547..80de7326aa 100644 --- a/tests/QS/regtest-sym/c_32_UB12.inp +++ b/tests/QS/regtest-sym/c_32_UB12.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 - UNIT SCALED_ANGSTROM A 0.00000000 3.73850000 3.73850000 B 3.73850000 0.00000000 3.73850000 C 3.73850000 3.73850000 0.00000000 &END CELL &COORD + SCALED #replace U by Ti Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B -0.16666667 0.50000000 0.50000000 3.73850000 1.24616667 1.24616667 diff --git a/tests/QS/regtest-sym/c_32_aPo.inp b/tests/QS/regtest-sym/c_32_aPo.inp index c270925783..4ea82c0e91 100644 --- a/tests/QS/regtest-sym/c_32_aPo.inp +++ b/tests/QS/regtest-sym/c_32_aPo.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 - UNIT SCALED_ANGSTROM A 3.34000000 0.00000000 0.00000000 B 0.00000000 3.34000000 0.00000000 C 0.00000000 0.00000000 3.34000000 &END CELL &COORD + SCALED #replace Po by Ni Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_aReO3.inp b/tests/QS/regtest-sym/c_32_aReO3.inp index 4a7b063af2..00ab1bdd1a 100644 --- a/tests/QS/regtest-sym/c_32_aReO3.inp +++ b/tests/QS/regtest-sym/c_32_aReO3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #alpha Re O_3 & Pm(-3)m (#221) & cP4 & D0_9 - UNIT SCALED_ANGSTROM A 3.74774000 .00000000 .00000000 B .00000000 3.74774000 .00000000 C .00000000 .00000000 3.74774000 &END CELL &COORD + SCALED Re .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 O .50000000 .00000000 .00000000 1.87387000 .00000000 .00000000 O .00000000 .50000000 .00000000 .00000000 1.87387000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_austerite.inp b/tests/QS/regtest-sym/c_32_austerite.inp index 34435fbd69..16974676b8 100644 --- a/tests/QS/regtest-sym/c_32_austerite.inp +++ b/tests/QS/regtest-sym/c_32_austerite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #32 atom simple supercell of fcc with full symmetry & Pm(-3)m & O_h^1 & #221 & c - UNIT SCALED_ANGSTROM A 7.04000000 0.00000000 0.00000000 B 0.00000000 7.04000000 0.00000000 C 0.00000000 0.00000000 7.04000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000 diff --git a/tests/QS/regtest-sym/c_32_bcc.inp b/tests/QS/regtest-sym/c_32_bcc.inp index 9da2631924..d6c89d887c 100644 --- a/tests/QS/regtest-sym/c_32_bcc.inp +++ b/tests/QS/regtest-sym/c_32_bcc.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Nb (for W) & Im(-3)m & #229 & cI2 & A2 & Ashcroft and Mermin, 70 - UNIT SCALED_ANGSTROM A -1.65000000 1.65000000 1.65000000 B 1.65000000 -1.65000000 1.65000000 C 1.65000000 1.65000000 -1.65000000 &END CELL &COORD + SCALED Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_32_bcristobalite.inp b/tests/QS/regtest-sym/c_32_bcristobalite.inp index db1220eed9..c8593475ed 100644 --- a/tests/QS/regtest-sym/c_32_bcristobalite.inp +++ b/tests/QS/regtest-sym/c_32_bcristobalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ideal beta-Cristobalite (SiO_2) & Fd(-3)m (#227, O^7_h) & cF24 & C9 & Wyckoff, Vol. I, pp. 318-19, Pearson's Handbook Vol. IV, p. 4759 - UNIT SCALED_ANGSTROM A .00000000 3.58300000 3.58300000 B 3.58300000 .00000000 3.58300000 C 3.58300000 3.58300000 .00000000 &END CELL &COORD + SCALED Si .12500000 .12500000 .12500000 .89575000 .89575000 .89575000 Si -.12500000 -.12500000 -.12500000 -.89575000 -.89575000 -.89575000 O .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_causterite.inp b/tests/QS/regtest-sym/c_32_causterite.inp index e5d3ace547..4467210641 100644 --- a/tests/QS/regtest-sym/c_32_causterite.inp +++ b/tests/QS/regtest-sym/c_32_causterite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #27 atom fcc supercell of fcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF10 - UNIT SCALED_ANGSTROM A 0.00000000 5.28000000 5.28000000 B 5.28000000 0.00000000 5.28000000 C 5.28000000 5.28000000 0.00000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000 Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000 diff --git a/tests/QS/regtest-sym/c_32_cferrite.inp b/tests/QS/regtest-sym/c_32_cferrite.inp index c97a656991..ee9a74a83e 100644 --- a/tests/QS/regtest-sym/c_32_cferrite.inp +++ b/tests/QS/regtest-sym/c_32_cferrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #32 atom bcc supercell of bcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF12 - UNIT SCALED_ANGSTROM A 0.00000000 5.74000000 5.74000000 B 5.74000000 0.00000000 5.74000000 C 5.74000000 5.74000000 0.00000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000 Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000 diff --git a/tests/QS/regtest-sym/c_32_diamond.inp b/tests/QS/regtest-sym/c_32_diamond.inp index 27739829db..a772e1bf2d 100644 --- a/tests/QS/regtest-sym/c_32_diamond.inp +++ b/tests/QS/regtest-sym/c_32_diamond.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C (Diamond) & Fd(-3)m & #227 & O_h^7 & cF8 & A4 & Ashcroft and Mermin, 76 - UNIT SCALED_ANGSTROM A 0.00000000 1.78500000 1.78500000 B 1.78500000 0.00000000 1.78500000 C 1.78500000 1.78500000 0.00000000 &END CELL &COORD + SCALED C 0.12500000 0.12500000 0.12500000 0.44625000 0.44625000 0.44625000 C -0.12500000 -0.12500000 -0.12500000 -0.44625000 -0.44625000 -0.44625000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_fcc.inp b/tests/QS/regtest-sym/c_32_fcc.inp index 9ced39efbc..0dee683914 100644 --- a/tests/QS/regtest-sym/c_32_fcc.inp +++ b/tests/QS/regtest-sym/c_32_fcc.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au (standing in for Cu) & Fm(-3)m & #225 & cF4 & A1 & Ashcroft and Mermin, 70 - UNIT SCALED_ANGSTROM A .00000000 2.04000000 2.04000000 B 2.04000000 .00000000 2.04000000 C 2.04000000 2.04000000 .00000000 &END CELL &COORD + SCALED Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_32_ferrite.inp b/tests/QS/regtest-sym/c_32_ferrite.inp index 681edf2ae0..7f6516ae17 100644 --- a/tests/QS/regtest-sym/c_32_ferrite.inp +++ b/tests/QS/regtest-sym/c_32_ferrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #16 atom simple cubic supercell of bcc with full symmetry & Pm(-3)m & O_h^1 & #2 - UNIT SCALED_ANGSTROM A 5.74000000 0.00000000 0.00000000 B 0.00000000 5.74000000 0.00000000 C 0.00000000 0.00000000 5.74000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.24500000 0.24500000 0.24500000 1.40630000 1.40630000 1.40630000 Fe -0.24500000 0.24500000 0.24500000 -1.40630000 1.40630000 1.40630000 diff --git a/tests/QS/regtest-sym/c_32_fluorite.inp b/tests/QS/regtest-sym/c_32_fluorite.inp index b4a794ef45..c36be65e92 100644 --- a/tests/QS/regtest-sym/c_32_fluorite.inp +++ b/tests/QS/regtest-sym/c_32_fluorite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaF_2 & Fm(-3)m-O_h^5 #225 & Fluorite & cF12 & C1 & Wyckoff v. I pp. 239-242 - UNIT SCALED_ANGSTROM A 0.00000000 2.73147500 2.73147500 B 2.73147500 0.00000000 2.73147500 C 2.73147500 2.73147500 0.00000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.25000000 0.25000000 0.25000000 1.36573750 1.36573750 1.36573750 F 0.75000000 0.75000000 0.75000000 4.09721250 4.09721250 4.09721250 diff --git a/tests/QS/regtest-sym/c_32_hausterite.inp b/tests/QS/regtest-sym/c_32_hausterite.inp index 2defafca01..6b2d75a224 100644 --- a/tests/QS/regtest-sym/c_32_hausterite.inp +++ b/tests/QS/regtest-sym/c_32_hausterite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #16 atom bcc supercell of fcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI32 - UNIT SCALED_ANGSTROM A -3.52000000 3.52000000 3.52000000 B 3.52000000 -3.52000000 3.52000000 C 3.52000000 3.52000000 -3.52000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.47500000 0.23750000 0.23750000 0.00000000 1.67200000 1.67200000 Fe 0.23750000 0.47500000 0.23750000 1.67200000 0.00000000 1.67200000 diff --git a/tests/QS/regtest-sym/c_32_hferrite16.inp b/tests/QS/regtest-sym/c_32_hferrite16.inp index d6744f9ed8..91cfee8224 100644 --- a/tests/QS/regtest-sym/c_32_hferrite16.inp +++ b/tests/QS/regtest-sym/c_32_hferrite16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 - UNIT SCALED_ANGSTROM A -2.87000000 2.87000000 2.87000000 B 2.87000000 -2.87000000 2.87000000 C 2.87000000 2.87000000 -2.87000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.50000000 0.50000000 0.50000000 1.43500000 1.43500000 1.43500000 Fe 0.50000000 0.00000000 0.00000000 -1.43500000 1.43500000 1.43500000 diff --git a/tests/QS/regtest-sym/c_32_hferrite54.inp b/tests/QS/regtest-sym/c_32_hferrite54.inp index c83d6c885a..754c55b878 100644 --- a/tests/QS/regtest-sym/c_32_hferrite54.inp +++ b/tests/QS/regtest-sym/c_32_hferrite54.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #27 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI27 - UNIT SCALED_ANGSTROM A -4.30500000 4.30500000 4.30500000 B 4.30500000 -4.30500000 4.30500000 C 4.30500000 4.30500000 -4.30500000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000 Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000 diff --git a/tests/QS/regtest-sym/c_32_spinel.inp b/tests/QS/regtest-sym/c_32_spinel.inp index c18909f41c..e5df7cec6c 100644 --- a/tests/QS/regtest-sym/c_32_spinel.inp +++ b/tests/QS/regtest-sym/c_32_spinel.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al Mg_2 O_4 & Fd(-3m) (#227) & cF56 & H1_1 & Spinel & Pearson's Handbook v. I, p. 906 - UNIT SCALED_ANGSTROM A .00000000 4.03750000 4.03750000 B 4.03750000 .00000000 4.03750000 C 4.03750000 4.03750000 .00000000 &END CELL &COORD + SCALED Mg .12500000 .12500000 .12500000 1.00937500 1.00937500 1.00937500 Mg -.12500000 -.12500000 -.12500000 -1.00937500 -1.00937500 -1.00937500 Al .50000000 .50000000 .50000000 4.03750000 4.03750000 4.03750000 diff --git a/tests/QS/regtest-sym/c_3_Te.inp b/tests/QS/regtest-sym/c_3_Te.inp index d34b18511d..1397c8df7c 100644 --- a/tests/QS/regtest-sym/c_3_Te.inp +++ b/tests/QS/regtest-sym/c_3_Te.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #High-pressure Te & mP4 & P2_1-C_2^2 #4 - UNIT SCALED_ANGSTROM A 3.10400000 0.00000000 0.00000000 B 0.00000000 7.51300000 0.00000000 C -0.22505656 0.00000000 4.75467660 &END CELL &COORD + SCALED Te 0.25000000 0.23000000 0.48000000 0.66797285 1.72799000 2.28224477 Te -0.25000000 0.73000000 -0.48000000 -0.66797285 5.48449000 -2.28224477 Te 0.48000000 0.00000000 0.02000000 1.48541887 0.00000000 0.09509353 diff --git a/tests/QS/regtest-sym/c_4_PbZrO3.inp b/tests/QS/regtest-sym/c_4_PbZrO3.inp index eaa5dc742c..4d5408abcd 100644 --- a/tests/QS/regtest-sym/c_4_PbZrO3.inp +++ b/tests/QS/regtest-sym/c_4_PbZrO3.inp @@ -13,12 +13,12 @@ &SUBSYS #Pb Zr_{.52} Ti_{.48} O_3 & Cm-C_s^3 #8 & mC10 & Noheda et al., PRB 61, 8687 (20 &CELL - UNIT SCALED_ANGSTROM A 2.86102000 -2.85478500 0.00000000 B 2.86102000 2.85478500 0.00000000 C -0.03595300 0.00000000 4.13635380 &END CELL &COORD + SCALED Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zr 0.52300000 0.52300000 0.44920000 2.97647683 0.00000000 1.85805013 O 0.55150000 0.55150000 -0.09940000 3.15927879 0.00000000 -0.41115357 diff --git a/tests/QS/regtest-sym/c_5_AgAuTe4.inp b/tests/QS/regtest-sym/c_5_AgAuTe4.inp index e641f2dff0..1e3df3f40a 100644 --- a/tests/QS/regtest-sym/c_5_AgAuTe4.inp +++ b/tests/QS/regtest-sym/c_5_AgAuTe4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 - UNIT SCALED_ANGSTROM A 8.96000000 0.00000000 0.00000000 B 0.00000000 4.49000000 0.00000000 C -12.03859891 0.00000000 8.29557329 &END CELL &COORD + SCALED Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ag 0.00000000 0.00000000 0.50000000 -6.01929945 0.00000000 4.14778665 Au 0.00000000 0.43300000 0.25000000 -3.00964973 1.94417000 2.07389332 diff --git a/tests/QS/regtest-sym/c_5_AlCl3.inp b/tests/QS/regtest-sym/c_5_AlCl3.inp index 06147a3a59..dab47f3a21 100644 --- a/tests/QS/regtest-sym/c_5_AlCl3.inp +++ b/tests/QS/regtest-sym/c_5_AlCl3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al Cl_3 & C2/m-C_{2h}^3 #12 & mC8 & D0_{15} & Wyckoff, Vol. II, pp. 55-57 - UNIT SCALED_ANGSTROM A 2.96000000 -5.11000000 0.00000000 B 2.96000000 5.11000000 0.00000000 C -1.90354468 0.00000000 5.85850814 &END CELL &COORD + SCALED Al -0.16700000 0.16700000 0.00000000 0.00000000 1.70674000 0.00000000 Al 0.16700000 -0.16700000 0.00000000 0.00000000 -1.70674000 0.00000000 Cl 0.22600000 0.22600000 0.21900000 0.92104371 0.00000000 1.28301328 diff --git a/tests/QS/regtest-sym/c_5_AsCu3S4.inp b/tests/QS/regtest-sym/c_5_AsCu3S4.inp index 1615a14c12..41a85bf496 100644 --- a/tests/QS/regtest-sym/c_5_AsCu3S4.inp +++ b/tests/QS/regtest-sym/c_5_AsCu3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCu_3S_4 & Enargite & Pm2_1-C_{2v}^7 & H2_5 & oP16 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 7.43000000 0.00000000 0.00000000 B 0.00000000 6.46000000 0.00000000 C 0.00000000 0.00000000 6.18000000 &END CELL &COORD + SCALED As 0.00000000 0.82000000 0.00000000 0.00000000 5.29720000 0.00000000 As 0.50000000 -0.82000000 0.50000000 3.71500000 -5.29720000 3.09000000 Cu 0.00000000 0.16500000 -0.50000000 0.00000000 1.06590000 -3.09000000 diff --git a/tests/QS/regtest-sym/c_5_AsGa.inp b/tests/QS/regtest-sym/c_5_AsGa.inp index 9eb7437d72..314f2597df 100644 --- a/tests/QS/regtest-sym/c_5_AsGa.inp +++ b/tests/QS/regtest-sym/c_5_AsGa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 - UNIT SCALED_ANGSTROM A 4.92000000 0.00000000 0.00000000 B 0.00000000 4.79000000 0.00000000 C 2.46000000 2.39500000 1.31750000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ga -0.42500000 0.07500000 -0.15000000 -2.46000000 0.00000000 -0.19762500 &END COORD diff --git a/tests/QS/regtest-sym/c_5_AsK3S4.inp b/tests/QS/regtest-sym/c_5_AsK3S4.inp index 07e1799d0b..aec359b2cf 100644 --- a/tests/QS/regtest-sym/c_5_AsK3S4.inp +++ b/tests/QS/regtest-sym/c_5_AsK3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As K_3 S_4 & oP32 & Pna2_1-C_{2v}^9 #33 & Pearson's Handbook I, 1164 - UNIT SCALED_ANGSTROM A 9.11000000 0.00000000 0.00000000 B 0.00000000 9.28000000 0.00000000 C 0.00000000 0.00000000 10.58000000 &END CELL &COORD + SCALED As 0.21870000 0.51930000 0.20310000 1.99235700 4.81910400 2.14879800 As -0.21870000 -0.51930000 0.70310000 -1.99235700 -4.81910400 7.43879800 As 0.71870000 -0.01930000 0.20310000 6.54735700 -0.17910400 2.14879800 diff --git a/tests/QS/regtest-sym/c_5_Au5Mn2.inp b/tests/QS/regtest-sym/c_5_Au5Mn2.inp index 7a0e0c83ea..ac8ec21aa9 100644 --- a/tests/QS/regtest-sym/c_5_Au5Mn2.inp +++ b/tests/QS/regtest-sym/c_5_Au5Mn2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 - UNIT SCALED_ANGSTROM A 4.59400000 -1.97700000 0.00000000 B 4.59400000 1.97700000 0.00000000 C -0.85240550 0.00000000 6.42268210 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Au 0.14300000 0.14300000 0.42900000 0.94820204 0.00000000 2.75533062 Au -0.14300000 -0.14300000 -0.42900000 -0.94820204 0.00000000 -2.75533062 diff --git a/tests/QS/regtest-sym/c_5_AuTe2.inp b/tests/QS/regtest-sym/c_5_AuTe2.inp index 22b20b0341..16d2b9d711 100644 --- a/tests/QS/regtest-sym/c_5_AuTe2.inp +++ b/tests/QS/regtest-sym/c_5_AuTe2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AuTe_2 & Pma2-C_{2v}^4 #28 & oP24 & C46 & Krennerite & (Au_0.8,Ag_0.2)Te_2 & Tunnell and Murata, Am. Min. 35, 359 (1950) - UNIT SCALED_ANGSTROM A 16.54000000 0.00000000 0.00000000 B 0.00000000 8.82000000 0.00000000 C 0.00000000 0.00000000 4.46000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Au 0.50000000 0.00000000 0.00000000 8.27000000 0.00000000 0.00000000 Au 0.25000000 0.31900000 0.01400000 4.13500000 2.81358000 0.06244000 diff --git a/tests/QS/regtest-sym/c_5_B2Pd5.inp b/tests/QS/regtest-sym/c_5_B2Pd5.inp index 8af5c0ffb3..b18de98bb3 100644 --- a/tests/QS/regtest-sym/c_5_B2Pd5.inp +++ b/tests/QS/regtest-sym/c_5_B2Pd5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B_2 Pd_5 & B2/b & #15 & C_{2h}^6 & mC28 & base-centered monoclinic primitive ce - UNIT SCALED_ANGSTROM A 6.39000000 -2.47750000 0.00000000 B 6.39000000 2.47750000 0.00000000 C -0.66971270 0.00000000 5.43086260 &END CELL &COORD + SCALED Pd -0.57270000 0.57270000 0.25000000 -0.16742818 2.83772850 1.35771565 Pd 0.57270000 -0.57270000 0.75000000 -0.50228453 -2.83772850 4.07314695 B -0.20500000 0.41700000 0.07700000 1.30311212 1.54100500 0.41817642 diff --git a/tests/QS/regtest-sym/c_5_CdTe.inp b/tests/QS/regtest-sym/c_5_CdTe.inp index fc897c1995..a21d1c1f3a 100644 --- a/tests/QS/regtest-sym/c_5_CdTe.inp +++ b/tests/QS/regtest-sym/c_5_CdTe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdTe & Pmm2-C_{2v}^1 #25 & oP2 & Pearson's Handbook Vol. II 2186 - UNIT SCALED_ANGSTROM A 2.81020000 0.00000000 0.00000000 B 0.00000000 5.25800000 0.00000000 C 0.00000000 0.00000000 3.02650000 &END CELL &COORD + SCALED Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cd 0.00000000 0.50000000 0.25000000 0.00000000 2.62900000 0.75662500 &END COORD diff --git a/tests/QS/regtest-sym/c_5_CeNiC2.inp b/tests/QS/regtest-sym/c_5_CeNiC2.inp index 53b2ccabb5..c9821d1c9d 100644 --- a/tests/QS/regtest-sym/c_5_CeNiC2.inp +++ b/tests/QS/regtest-sym/c_5_CeNiC2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 3.87500000 0.00000000 0.00000000 B 0.00000000 2.27600000 -3.08100000 C 0.00000000 2.27600000 3.08100000 &END CELL &COORD + SCALED #replace Ce by Fe Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.50000000 0.38560000 -0.38560000 1.93750000 0.00000000 -2.37606720 diff --git a/tests/QS/regtest-sym/c_5_CuO.inp b/tests/QS/regtest-sym/c_5_CuO.inp index 038bd05d87..cbc4e09320 100644 --- a/tests/QS/regtest-sym/c_5_CuO.inp +++ b/tests/QS/regtest-sym/c_5_CuO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuO (Cr for Cu) & C2/c (#15) C^6_{2h} & mC8 & B26 - UNIT SCALED_ANGSTROM A 2.32650000 -1.70500000 .00000000 B 2.32650000 1.70500000 .00000000 C -.84160000 .00000000 5.03819000 &END CELL &COORD + SCALED Cr 0.00000000 .50000000 .00000000 1.16325000 .85250000 .00000000 Cr .50000018 .00000018 .50000099 .74245000 -.85250000 2.51910000 O -.58399991 .58400009 .25000050 -.21040000 1.99144000 1.25955000 diff --git a/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp b/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp index d6b6ec2a54..1db15ac13d 100644 --- a/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp +++ b/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #(Ca_.58 Fe_.42)(Ca_.97 Fe_.03)(Si_.54 Al_.46) O_3 & C2/c & #15 & mC40 & Esseneite - UNIT SCALED_ANGSTROM A 4.89500000 -4.41000000 0.00000000 B 4.89500000 4.41000000 0.00000000 C -1.56016582 0.00000000 5.51350910 &END CELL &COORD + SCALED Fe -0.09420000 0.09420000 0.75000000 -1.17012436 0.83084400 4.13513183 Fe 0.09420000 -0.09420000 0.25000000 -0.39004145 -0.83084400 1.37837728 Ca -0.69180000 0.69180000 0.75000000 -1.17012436 6.10167600 4.13513183 diff --git a/tests/QS/regtest-sym/c_5_GeS2.inp b/tests/QS/regtest-sym/c_5_GeS2.inp index b28483e0ac..0783e974a1 100644 --- a/tests/QS/regtest-sym/c_5_GeS2.inp +++ b/tests/QS/regtest-sym/c_5_GeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 - UNIT SCALED_ANGSTROM A 0.00000000 11.17000000 3.43000000 B 5.83000000 0.00000000 3.43000000 C 5.83000000 11.17000000 0.00000000 &END CELL &COORD + SCALED Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ge 0.25000000 0.25000000 0.25000000 2.91500000 5.58500000 1.71500000 Ge 0.01300000 -0.01300000 0.26300000 1.45750000 3.08292000 0.00000000 diff --git a/tests/QS/regtest-sym/c_5_HgBr2.inp b/tests/QS/regtest-sym/c_5_HgBr2.inp index 482543dbfe..69ae1aaf24 100644 --- a/tests/QS/regtest-sym/c_5_HgBr2.inp +++ b/tests/QS/regtest-sym/c_5_HgBr2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HgBr_2 & C24 & oC12 & Cmc2_1-C_{2v}^{12} #36 & Strukturbericht II, p. 18 - UNIT SCALED_ANGSTROM A 2.31000000 -3.39500000 0.00000000 B 2.31000000 3.39500000 0.00000000 C 0.00000000 0.00000000 12.44000000 &END CELL &COORD + SCALED Hg -0.33000000 0.33000000 0.00000000 0.00000000 2.24070000 0.00000000 Hg 0.33000000 -0.33000000 0.50000000 0.00000000 -2.24070000 6.22000000 Br -0.06000000 0.06000000 0.13000000 0.00000000 0.40740000 1.61720000 diff --git a/tests/QS/regtest-sym/c_5_KClO3.inp b/tests/QS/regtest-sym/c_5_KClO3.inp index 9f0c427b42..8ce393158d 100644 --- a/tests/QS/regtest-sym/c_5_KClO3.inp +++ b/tests/QS/regtest-sym/c_5_KClO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 - UNIT SCALED_ANGSTROM A 4.64000000 0.00000000 0.00000000 B 0.00000000 5.58000000 0.00000000 C -2.31086350 0.00000000 6.69225750 &END CELL &COORD + SCALED K 0.36600000 0.25000000 -0.29800000 2.38687732 1.39500000 -1.99429273 K -0.36600000 -0.25000000 0.29800000 -2.38687732 -1.39500000 1.99429273 Cl 0.10600000 0.25000000 0.17500000 0.08743889 1.39500000 1.17114506 diff --git a/tests/QS/regtest-sym/c_5_NiTi.inp b/tests/QS/regtest-sym/c_5_NiTi.inp index aa6df15dc7..a637d70c57 100644 --- a/tests/QS/regtest-sym/c_5_NiTi.inp +++ b/tests/QS/regtest-sym/c_5_NiTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 - UNIT SCALED_ANGSTROM A 2.88400000 0.00000000 0.00000000 B 0.00000000 4.11000000 0.00000000 C -0.65730425 0.00000000 4.61846036 &END CELL &COORD + SCALED Ni 0.96600000 0.25000000 0.83000000 2.24038147 1.02750000 3.83332210 Ni -0.96600000 0.75000000 -0.83000000 -2.24038147 3.08250000 -3.83332210 Ti 0.56100000 0.25000000 0.26700000 1.44242377 1.02750000 1.23312892 diff --git a/tests/QS/regtest-sym/c_5_O2.inp b/tests/QS/regtest-sym/c_5_O2.inp index a9d9b77e88..734c8e4389 100644 --- a/tests/QS/regtest-sym/c_5_O2.inp +++ b/tests/QS/regtest-sym/c_5_O2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha O_2 & C2/m-C_{2h}^3 #12 & mC4 & Meier and Helmholdt, PRB 29, 1387 (1984) - UNIT SCALED_ANGSTROM A 2.69450000 -1.71650000 0.00000000 B 2.69450000 1.71650000 0.00000000 C -3.41088214 0.00000000 3.75245573 &END CELL &COORD + SCALED O 0.10500000 0.10500000 0.17100000 -0.01741585 0.00000000 0.64166993 O -0.10500000 -0.10500000 -0.17100000 0.01741585 0.00000000 -0.64166993 &END COORD diff --git a/tests/QS/regtest-sym/c_5_P84.inp b/tests/QS/regtest-sym/c_5_P84.inp index e4a7cb74ee..23b5797f87 100644 --- a/tests/QS/regtest-sym/c_5_P84.inp +++ b/tests/QS/regtest-sym/c_5_P84.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 - UNIT SCALED_ANGSTROM A 9.21000000 0.00000000 0.00000000 B 0.00000000 9.15000000 0.00000000 C -6.26731116 0.00000000 21.71360888 &END CELL &COORD + SCALED P 0.30089000 0.20127000 0.18147000 1.63386794 1.84162050 3.94036860 P 0.30089000 -0.20127000 0.68147000 -1.49978764 -1.84162050 14.79717304 P -0.30089000 -0.20127000 -0.18147000 -1.63386794 -1.84162050 -3.94036860 diff --git a/tests/QS/regtest-sym/c_5_PdSn2.inp b/tests/QS/regtest-sym/c_5_PdSn2.inp index 2cfa3856f8..73016d12d8 100644 --- a/tests/QS/regtest-sym/c_5_PdSn2.inp +++ b/tests/QS/regtest-sym/c_5_PdSn2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook - UNIT SCALED_ANGSTROM A 6.47800000 0.00000000 0.00000000 B 0.00000000 3.23900000 -6.07750000 C 0.00000000 3.23900000 6.07750000 &END CELL &COORD + SCALED Pd 0.00000000 -0.01000000 0.01000000 0.00000000 0.00000000 0.12155000 Pd 0.50000000 0.49000000 0.51000000 3.23900000 3.23900000 0.12155000 Pd 0.00000000 -0.23800000 0.23800000 0.00000000 0.00000000 2.89289000 diff --git a/tests/QS/regtest-sym/c_5_Pu.inp b/tests/QS/regtest-sym/c_5_Pu.inp index 934d3da9fd..8eac4856c2 100644 --- a/tests/QS/regtest-sym/c_5_Pu.inp +++ b/tests/QS/regtest-sym/c_5_Pu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) - UNIT SCALED_ANGSTROM A 5.91500000 -5.22450000 0.00000000 B 5.91500000 5.22450000 0.00000000 C -6.92659710 0.00000000 6.09588230 &END CELL &COORD + SCALED #replace Pu by Te Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te -0.22000000 0.22000000 0.50000000 -3.46329855 2.29878000 3.04794115 diff --git a/tests/QS/regtest-sym/c_5_ZrO2.inp b/tests/QS/regtest-sym/c_5_ZrO2.inp index be6bbb9187..619c3464db 100644 --- a/tests/QS/regtest-sym/c_5_ZrO2.inp +++ b/tests/QS/regtest-sym/c_5_ZrO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ZrO_2 & P2_1/c-C_{2h}^5 #14 & Baddeleyite & mP12 & Wyckoff v I p 244 - UNIT SCALED_ANGSTROM A 5.14540000 0.00000000 0.00000000 B 0.00000000 5.20750000 0.00000000 C -0.85213078 0.00000000 5.24188970 &END CELL &COORD + SCALED Zr 0.27580000 0.04040000 0.20890000 1.24109120 0.21038300 1.09503076 Zr -0.27580000 0.54040000 0.29110000 -1.66715659 2.81413300 1.52591409 Zr -0.27580000 -0.04040000 -0.20890000 -1.24109120 -0.21038300 -1.09503076 diff --git a/tests/QS/regtest-sym/c_5_aSe.inp b/tests/QS/regtest-sym/c_5_aSe.inp index 514d45dc8f..54d9d6e4fc 100644 --- a/tests/QS/regtest-sym/c_5_aSe.inp +++ b/tests/QS/regtest-sym/c_5_aSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Se & P2_1/c-C_{2h}^5 #14 & mP64 & A_k & Villars and Calvert, Pearson's Handbook IV, 5216 - UNIT SCALED_ANGSTROM A 15.01800000 0.00000000 0.00000000 B 0.00000000 14.71300000 0.00000000 C -0.55340000 0.00000000 8.77156000 &END CELL &COORD + SCALED Se 0.18310000 0.14060000 0.03450000 2.73070350 2.06864780 0.30261882 Se -0.18310000 0.64060000 0.46550000 -3.00740350 9.42514780 4.08316118 Se -0.18310000 -0.14060000 -0.03450000 -2.73070350 -2.06864780 -0.30261882 diff --git a/tests/QS/regtest-sym/c_5_bSe.inp b/tests/QS/regtest-sym/c_5_bSe.inp index f59da4ea18..bf0d267cce 100644 --- a/tests/QS/regtest-sym/c_5_bSe.inp +++ b/tests/QS/regtest-sym/c_5_bSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Se & P2_1/c-C_{2h}^5 #14 & mP32 & A_l & Donohue, pp. 379-84 - UNIT SCALED_ANGSTROM A 9.31000000 0.00000000 0.00000000 B 0.00000000 8.07000000 0.00000000 C -0.70163000 0.00000000 12.83083000 &END CELL &COORD + SCALED Se 0.43700000 0.31500000 0.58400000 3.65871808 2.54205000 7.49320472 Se -0.43700000 0.81500000 -0.08400000 -4.00953308 6.57705000 -1.07778972 Se -0.43700000 -0.31500000 -0.58400000 -3.65871808 -2.54205000 -7.49320472 diff --git a/tests/QS/regtest-sym/c_7_AgZn.inp b/tests/QS/regtest-sym/c_7_AgZn.inp index b75804108d..af61e08d97 100644 --- a/tests/QS/regtest-sym/c_7_AgZn.inp +++ b/tests/QS/regtest-sym/c_7_AgZn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b - UNIT SCALED_ANGSTROM A 3.81800000 -6.61297000 0.00000000 B 3.81800000 6.61297000 0.00000000 C 0.00000000 0.00000000 2.81970000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.33333330 0.66666670 0.75000000 3.81800000 2.20432377 2.11477500 Zn 0.66666670 0.33333330 -0.75000000 3.81800000 -2.20432377 -2.11477500 diff --git a/tests/QS/regtest-sym/c_7_BiI3.inp b/tests/QS/regtest-sym/c_7_BiI3.inp index 9a88551947..90408ee955 100644 --- a/tests/QS/regtest-sym/c_7_BiI3.inp +++ b/tests/QS/regtest-sym/c_7_BiI3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bi I_3 & R(-3)-C_{2i}^3 (#148) & D0_5 & hR8 & Strukturbericht Vol. II 25 - UNIT SCALED_ANGSTROM A 0.00000000 4.32796575 6.89407807 B -3.74812829 -2.16398287 6.89407807 C 3.74812829 -2.16398287 6.89407807 &END CELL &COORD + SCALED Bi 0.33333333 0.33333333 0.33333333 0.00000000 0.00000000 6.89407800 Bi -0.33333333 -0.33333333 -0.33333333 0.00000000 0.00000000 -6.89407800 I -0.24500000 0.42100000 0.08800000 -1.24812672 -2.16181889 1.82003661 diff --git a/tests/QS/regtest-sym/c_7_FeTiO3.inp b/tests/QS/regtest-sym/c_7_FeTiO3.inp index 53fc8656c2..93c403a46d 100644 --- a/tests/QS/regtest-sym/c_7_FeTiO3.inp +++ b/tests/QS/regtest-sym/c_7_FeTiO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 - UNIT SCALED_ANGSTROM A 0.00000000 2.93707240 4.69500260 B -2.54357930 -1.46853620 4.69500260 C 2.54357930 -1.46853620 4.69500260 &END CELL &COORD + SCALED Fe 0.35800000 0.35800000 0.35800000 0.00000000 0.00000000 5.04243279 Fe -0.35800000 -0.35800000 -0.35800000 0.00000000 0.00000000 -5.04243279 Ti 0.14200000 0.14200000 0.14200000 0.00000000 0.00000000 2.00007111 diff --git a/tests/QS/regtest-sym/c_7_PdAl.inp b/tests/QS/regtest-sym/c_7_PdAl.inp index 141e974301..777d5f5a20 100644 --- a/tests/QS/regtest-sym/c_7_PdAl.inp +++ b/tests/QS/regtest-sym/c_7_PdAl.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice - UNIT SCALED_ANGSTROM A .00000000 9.04072786 1.75033333 B -7.82950000 -4.52036393 1.75033333 C 7.82950000 -4.52036393 1.75033333 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pd .50000000 .50000000 .50000000 -.00000000 -.00000000 2.62550000 Al .09750000 .05400000 .34560000 2.28308220 -.92486646 .87009070 diff --git a/tests/QS/regtest-sym/c_7_cubane.inp b/tests/QS/regtest-sym/c_7_cubane.inp index bbd4bfb1d1..65dc5696be 100644 --- a/tests/QS/regtest-sym/c_7_cubane.inp +++ b/tests/QS/regtest-sym/c_7_cubane.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_8 H_8 & R(-3)-C_{2i}^3 (#148) & cubane & hR16 & Fleischer, J. Am. Chem. Soc. 86, 3889 (1964) - UNIT SCALED_ANGSTROM A 0.00000000 3.63565232 3.91121876 B -3.14856727 -1.81782616 3.91121876 C 3.14856727 -1.81782616 3.91121876 &END CELL &COORD + SCALED C 0.11546000 0.11546000 0.11546000 0.00000000 0.00000000 1.35476795 C -0.11546000 -0.11546000 -0.11546000 0.00000000 0.00000000 -1.35476795 H 0.21000000 0.21000000 0.21000000 0.00000000 0.00000000 2.46406782 diff --git a/tests/QS/regtest-sym/c_8_AlF3.inp b/tests/QS/regtest-sym/c_8_AlF3.inp index 911defc24c..bd8bffc15b 100644 --- a/tests/QS/regtest-sym/c_8_AlF3.inp +++ b/tests/QS/regtest-sym/c_8_AlF3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 - UNIT SCALED_ANGSTROM A 2.45791437 -1.41907753 4.15159209 B 0.00000000 2.83815505 4.15159209 C -2.45791437 -1.41907753 4.15159209 &END CELL &COORD + SCALED Al 0.23700000 0.23700000 0.23700000 0.00000000 0.00000000 2.95178198 Al -0.23700000 -0.23700000 -0.23700000 0.00000000 0.00000000 -2.95178198 F 0.00000000 0.43000000 -0.43000000 1.05690318 1.83061001 0.00000000 diff --git a/tests/QS/regtest-sym/c_8_Fe2P.inp b/tests/QS/regtest-sym/c_8_Fe2P.inp index 2f03b058be..b27e69b010 100644 --- a/tests/QS/regtest-sym/c_8_Fe2P.inp +++ b/tests/QS/regtest-sym/c_8_Fe2P.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Fe_2P & C22 & hP9 & P321-D_3^2 #150 & Strukturbereicht II, p. 15 & Original - UNIT SCALED_ANGSTROM A 2.92500000 -5.06624861 0.00000000 B 2.92500000 5.06624861 0.00000000 C 0.00000000 0.00000000 3.45000000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72500000 P 0.33333333 0.66666667 -0.12500000 2.92500000 1.68874954 -0.43125000 P 0.66666667 0.33333333 0.12500000 2.92500000 -1.68874954 0.43125000 diff --git a/tests/QS/regtest-sym/c_8_Ni3S2.inp b/tests/QS/regtest-sym/c_8_Ni3S2.inp index 390d6568c2..dae26e0e2c 100644 --- a/tests/QS/regtest-sym/c_8_Ni3S2.inp +++ b/tests/QS/regtest-sym/c_8_Ni3S2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 - UNIT SCALED_ANGSTROM A 2.86550000 -1.65439720 2.37300000 B 0.00000000 3.30879439 2.37300000 C -2.86550000 -1.65439720 2.37300000 &END CELL &COORD + SCALED S 0.25210000 0.25210000 0.25210000 0.00000000 0.00000000 1.79469990 S -0.25210000 -0.25210000 -0.25210000 0.00000000 0.00000000 -1.79469990 Ni 0.24490000 -0.24490000 0.50000000 -0.73098905 -2.04268422 1.18650000 diff --git a/tests/QS/regtest-sym/c_8_aquartz.inp b/tests/QS/regtest-sym/c_8_aquartz.inp index 7c16e7214a..8fa07e8bae 100644 --- a/tests/QS/regtest-sym/c_8_aquartz.inp +++ b/tests/QS/regtest-sym/c_8_aquartz.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-SiO_2 (low quartz) & P3_221 (#154, D^6_3) & hP9 - UNIT SCALED_ANGSTROM A 2.45670000 -4.25512922 .00000000 B 2.45670000 4.25512922 .00000000 C .00000000 .00000000 5.40520000 &END CELL &COORD + SCALED Si .46990000 0.00000000 .66666667 1.15440333 -1.99948522 3.60346667 Si 0.00000000 .46990000 .33333333 1.15440333 1.99948522 1.80173333 Si -.46990000 -.46990000 .00000000 -2.30880666 -.00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_8_gSe.inp b/tests/QS/regtest-sym/c_8_gSe.inp index b76f1d1875..60f9298145 100644 --- a/tests/QS/regtest-sym/c_8_gSe.inp +++ b/tests/QS/regtest-sym/c_8_gSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma Se & P3_21-D_3^6 #152 & hP3 & A8 & Villars and Calvert, Pearson's Handbook IV, 5215 - UNIT SCALED_ANGSTROM A 1.90500000 -3.29955679 .00000000 B 1.90500000 3.29955679 .00000000 C .00000000 .00000000 5.11000000 &END CELL &COORD + SCALED Se .24860000 .00000000 .33333333 .47358300 -.82026982 1.70333333 Se .00000000 .24860000 .66666667 .47358300 .82026982 3.40666667 Se -.24860000 -.24860000 .00000000 -.94716600 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_9_LiNbO3.inp b/tests/QS/regtest-sym/c_9_LiNbO3.inp index c7afcd5c91..03b2397c4a 100644 --- a/tests/QS/regtest-sym/c_9_LiNbO3.inp +++ b/tests/QS/regtest-sym/c_9_LiNbO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ferro-electric LiNbO3 & R3c (#161, C^6_{3v}) & hR10 & Acta Cryst. B50, 405 (1994) - UNIT SCALED_ANGSTROM A 2.57565000 -1.48705222 4.62180000 B 0.00000000 2.97410444 4.62180000 C -2.57565000 -1.48705222 4.62180000 &END CELL &COORD + SCALED Li 0.30210000 0.30210000 0.30210000 0.00000000 0.00000000 4.18873734 Li 0.80210000 0.80210000 0.80210000 0.00000000 0.00000000 11.12143734 Nb 0.01920000 0.01920000 0.01920000 0.00000000 0.00000000 0.26621568 diff --git a/tests/QS/regtest-sym/c_9_NiS.inp b/tests/QS/regtest-sym/c_9_NiS.inp index 052cd0c935..9f2fc851c5 100644 --- a/tests/QS/regtest-sym/c_9_NiS.inp +++ b/tests/QS/regtest-sym/c_9_NiS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiS & B13 & hR6 & R3m - C_{3v}^5 #160 - UNIT SCALED_ANGSTROM A 4.80350000 -2.77330202 1.04766667 B 0.00000000 5.54660404 1.04766667 C -4.80350000 -2.77330202 1.04766667 &END CELL &COORD + SCALED Ni 0.38771000 0.65096000 -0.61229000 4.80350000 4.23344553 0.44670411 Ni 0.38771000 0.38771000 -0.34904000 3.53897862 2.04323026 0.44670411 Ni 0.65096000 0.38771000 -0.61229000 6.06802137 2.04323026 0.44670411 diff --git a/tests/QS/regtest-sym/c_9_moissanite.inp b/tests/QS/regtest-sym/c_9_moissanite.inp index c608dfa982..49564d03a8 100644 --- a/tests/QS/regtest-sym/c_9_moissanite.inp +++ b/tests/QS/regtest-sym/c_9_moissanite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 - UNIT SCALED_ANGSTROM A 1.50895620 0.87119627 7.39234548 B -1.50895620 0.87119627 7.39234548 C 0.00000000 -1.74239254 7.39234548 &END CELL &COORD + SCALED C 0.22222222 0.22222222 0.22222222 0.00000000 0.00000000 4.92823032 C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C -0.22222222 -0.22222222 -0.22222222 0.00000000 0.00000000 -4.92823032 diff --git a/tests/QS/regtest-sym/c_s24_CrCl3.inp b/tests/QS/regtest-sym/c_s24_CrCl3.inp index f8399a33ee..c7982bc265 100644 --- a/tests/QS/regtest-sym/c_s24_CrCl3.inp +++ b/tests/QS/regtest-sym/c_s24_CrCl3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym - UNIT SCALED_ANGSTROM A 3.00000000 -5.19615242 0.00000000 B 3.00000000 5.19615242 0.00000000 C 0.00000000 0.00000000 17.30000000 &END CELL &COORD + SCALED Cr -0.22222222 0.22222222 0.33333333 0.00000000 2.30940105 5.76666661 Cr -0.22222222 -0.44444444 0.66666667 -1.99999998 -1.15470053 11.53333339 Cr 0.44444444 0.22222222 0.00000000 1.99999998 -1.15470053 0.00000000 diff --git a/tests/SCP/regtest-scp/monomer-r2.inp b/tests/SCP/regtest-scp/monomer-r2.inp index c0da4add38..fec621eb8e 100644 --- a/tests/SCP/regtest-scp/monomer-r2.inp +++ b/tests/SCP/regtest-scp/monomer-r2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer-r3.inp b/tests/SCP/regtest-scp/monomer-r3.inp index 3ef2f4821b..35652ce0f8 100644 --- a/tests/SCP/regtest-scp/monomer-r3.inp +++ b/tests/SCP/regtest-scp/monomer-r3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer-r4.inp b/tests/SCP/regtest-scp/monomer-r4.inp index d25c477d2b..e8159577e9 100644 --- a/tests/SCP/regtest-scp/monomer-r4.inp +++ b/tests/SCP/regtest-scp/monomer-r4.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer.inp b/tests/SCP/regtest-scp/monomer.inp index e0080646b1..9830f4be64 100644 --- a/tests/SCP/regtest-scp/monomer.inp +++ b/tests/SCP/regtest-scp/monomer.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2-r1.inp b/tests/SCP/regtest-scp/w2-r1.inp index 4ea8c4410f..a0640c10c3 100644 --- a/tests/SCP/regtest-scp/w2-r1.inp +++ b/tests/SCP/regtest-scp/w2-r1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2-r2.inp b/tests/SCP/regtest-scp/w2-r2.inp index dcb17ced8d..fd71c0029d 100644 --- a/tests/SCP/regtest-scp/w2-r2.inp +++ b/tests/SCP/regtest-scp/w2-r2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2.inp b/tests/SCP/regtest-scp/w2.inp index e7a696337f..07b5f70845 100644 --- a/tests/SCP/regtest-scp/w2.inp +++ b/tests/SCP/regtest-scp/w2.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/w3.inp b/tests/SCP/w3.inp index 9e8ae9fb90..186c5b7faf 100644 --- a/tests/SCP/w3.inp +++ b/tests/SCP/w3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/CH3Cl2.inp b/tests/SE/regtest-2/CH3Cl2.inp index 4112f864cf..8cb60a85a9 100644 --- a/tests/SE/regtest-2/CH3Cl2.inp +++ b/tests/SE/regtest-2/CH3Cl2.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Fe2.inp b/tests/SE/regtest-2/Fe2.inp index 00bcd7a82a..aabfe703b1 100644 --- a/tests/SE/regtest-2/Fe2.inp +++ b/tests/SE/regtest-2/Fe2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeC.inp b/tests/SE/regtest-2/FeC.inp index 061f017521..383a35aada 100644 --- a/tests/SE/regtest-2/FeC.inp +++ b/tests/SE/regtest-2/FeC.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_1cat.inp b/tests/SE/regtest-2/FeH_1cat.inp index 77f2725b20..6458942510 100644 --- a/tests/SE/regtest-2/FeH_1cat.inp +++ b/tests/SE/regtest-2/FeH_1cat.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_7cat.inp b/tests/SE/regtest-2/FeH_7cat.inp index 9131cc3b51..9d65bec5f5 100644 --- a/tests/SE/regtest-2/FeH_7cat.inp +++ b/tests/SE/regtest-2/FeH_7cat.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_8cat.inp b/tests/SE/regtest-2/FeH_8cat.inp index 32c0d809ab..057d7077e9 100644 --- a/tests/SE/regtest-2/FeH_8cat.inp +++ b/tests/SE/regtest-2/FeH_8cat.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_9cat.inp b/tests/SE/regtest-2/FeH_9cat.inp index eb0cc1c176..ae157049c8 100644 --- a/tests/SE/regtest-2/FeH_9cat.inp +++ b/tests/SE/regtest-2/FeH_9cat.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/H2O-MNDO.inp b/tests/SE/regtest-2/H2O-MNDO.inp index cb7a77fda0..4195b81822 100644 --- a/tests/SE/regtest-2/H2O-MNDO.inp +++ b/tests/SE/regtest-2/H2O-MNDO.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/H2O-PDDG.inp b/tests/SE/regtest-2/H2O-PDDG.inp index b3e03ac7be..44551b7182 100644 --- a/tests/SE/regtest-2/H2O-PDDG.inp +++ b/tests/SE/regtest-2/H2O-PDDG.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_cat.inp b/tests/SE/regtest-2/Hg_cat.inp index 6459b1cdb8..ce17793a25 100644 --- a/tests/SE/regtest-2/Hg_cat.inp +++ b/tests/SE/regtest-2/Hg_cat.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat.inp b/tests/SE/regtest-2/Hg_dicat.inp index c43d8754d8..bc96dcefe6 100644 --- a/tests/SE/regtest-2/Hg_dicat.inp +++ b/tests/SE/regtest-2/Hg_dicat.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat2.inp b/tests/SE/regtest-2/Hg_dicat2.inp index 1a3c09fbdd..9335fe3c94 100644 --- a/tests/SE/regtest-2/Hg_dicat2.inp +++ b/tests/SE/regtest-2/Hg_dicat2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat3.inp b/tests/SE/regtest-2/Hg_dicat3.inp index b255761088..ceacfa0658 100644 --- a/tests/SE/regtest-2/Hg_dicat3.inp +++ b/tests/SE/regtest-2/Hg_dicat3.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/NO2-ROKS.inp b/tests/SE/regtest-2/NO2-ROKS.inp index d4021dccd1..012dfb9e69 100644 --- a/tests/SE/regtest-2/NO2-ROKS.inp +++ b/tests/SE/regtest-2/NO2-ROKS.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O-ROKS.inp b/tests/SE/regtest-2/O-ROKS.inp index e1262f5c60..59f5f4602e 100644 --- a/tests/SE/regtest-2/O-ROKS.inp +++ b/tests/SE/regtest-2/O-ROKS.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O2-ROKS-PM6.inp b/tests/SE/regtest-2/O2-ROKS-PM6.inp index 3eb18d00da..3acb7683d5 100644 --- a/tests/SE/regtest-2/O2-ROKS-PM6.inp +++ b/tests/SE/regtest-2/O2-ROKS-PM6.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O2-ROKS.inp b/tests/SE/regtest-2/O2-ROKS.inp index 11eaaecef4..1c1ade3928 100644 --- a/tests/SE/regtest-2/O2-ROKS.inp +++ b/tests/SE/regtest-2/O2-ROKS.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp index 43192811fe..dfe71f2b13 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp index 9544496932..6b58291a1d 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp index b6e2d3bf6d..92d0f0cd57 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ZrF2-PM6.inp b/tests/SE/regtest-2/ZrF2-PM6.inp index 9be87107d4..c1dbb78980 100644 --- a/tests/SE/regtest-2/ZrF2-PM6.inp +++ b/tests/SE/regtest-2/ZrF2-PM6.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/b2h6_pm6.inp b/tests/SE/regtest-2/b2h6_pm6.inp index 78a1daf4f3..25bde9a4de 100644 --- a/tests/SE/regtest-2/b2h6_pm6.inp +++ b/tests/SE/regtest-2/b2h6_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/c2h4.inp b/tests/SE/regtest-2/c2h4.inp index dcb0e3fab0..dc8b02ce60 100644 --- a/tests/SE/regtest-2/c2h4.inp +++ b/tests/SE/regtest-2/c2h4.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/c2h5cl.inp b/tests/SE/regtest-2/c2h5cl.inp index 55ad40f093..8fa052e734 100644 --- a/tests/SE/regtest-2/c2h5cl.inp +++ b/tests/SE/regtest-2/c2h5cl.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch2o.inp b/tests/SE/regtest-2/ch2o.inp index 59602d5237..aca95d7b36 100644 --- a/tests/SE/regtest-2/ch2o.inp +++ b/tests/SE/regtest-2/ch2o.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch2o_pm6.inp b/tests/SE/regtest-2/ch2o_pm6.inp index 703da23cc2..5dabf247cd 100644 --- a/tests/SE/regtest-2/ch2o_pm6.inp +++ b/tests/SE/regtest-2/ch2o_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4-ot.inp b/tests/SE/regtest-2/ch4-ot.inp index ff961f04bd..9c81b89079 100644 --- a/tests/SE/regtest-2/ch4-ot.inp +++ b/tests/SE/regtest-2/ch4-ot.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4-restart.inp b/tests/SE/regtest-2/ch4-restart.inp index 453bee2c0f..09684f4dff 100644 --- a/tests/SE/regtest-2/ch4-restart.inp +++ b/tests/SE/regtest-2/ch4-restart.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4.inp b/tests/SE/regtest-2/ch4.inp index 2090336c97..c16aca3af5 100644 --- a/tests/SE/regtest-2/ch4.inp +++ b/tests/SE/regtest-2/ch4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o.inp b/tests/SE/regtest-2/h2o.inp index 429787b328..1533e5af2f 100644 --- a/tests/SE/regtest-2/h2o.inp +++ b/tests/SE/regtest-2/h2o.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_lsd-ot.inp b/tests/SE/regtest-2/h2o_lsd-ot.inp index 1e571a9fa3..e4a7c3f7f4 100644 --- a/tests/SE/regtest-2/h2o_lsd-ot.inp +++ b/tests/SE/regtest-2/h2o_lsd-ot.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_lsd.inp b/tests/SE/regtest-2/h2o_lsd.inp index 3e3d423242..f1a908483f 100644 --- a/tests/SE/regtest-2/h2o_lsd.inp +++ b/tests/SE/regtest-2/h2o_lsd.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_meta.inp b/tests/SE/regtest-2/h2o_meta.inp index 112176c57b..64ae4ac13c 100644 --- a/tests/SE/regtest-2/h2o_meta.inp +++ b/tests/SE/regtest-2/h2o_meta.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2op.inp b/tests/SE/regtest-2/h2op.inp index b300fae9d4..69a074fd7b 100644 --- a/tests/SE/regtest-2/h2op.inp +++ b/tests/SE/regtest-2/h2op.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hcl.inp b/tests/SE/regtest-2/hcl.inp index 1b460d70e0..2ac6998faa 100644 --- a/tests/SE/regtest-2/hcl.inp +++ b/tests/SE/regtest-2/hcl.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcl_ot.inp b/tests/SE/regtest-2/hcl_ot.inp index 26af8f6eed..17c8d885ce 100644 --- a/tests/SE/regtest-2/hcl_ot.inp +++ b/tests/SE/regtest-2/hcl_ot.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcl_z.inp b/tests/SE/regtest-2/hcl_z.inp index 4a901da2b6..cd2f06e9e0 100644 --- a/tests/SE/regtest-2/hcl_z.inp +++ b/tests/SE/regtest-2/hcl_z.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcn.inp b/tests/SE/regtest-2/hcn.inp index 522b2505fa..3bd689e004 100644 --- a/tests/SE/regtest-2/hcn.inp +++ b/tests/SE/regtest-2/hcn.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hcn_pm6.inp b/tests/SE/regtest-2/hcn_pm6.inp index fd2bcab34e..29156380e9 100644 --- a/tests/SE/regtest-2/hcn_pm6.inp +++ b/tests/SE/regtest-2/hcn_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hf.inp b/tests/SE/regtest-2/hf.inp index 13abac9175..e7bab0e31c 100644 --- a/tests/SE/regtest-2/hf.inp +++ b/tests/SE/regtest-2/hf.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hf_z.inp b/tests/SE/regtest-2/hf_z.inp index 8ceb91f0fd..42d9ff674d 100644 --- a/tests/SE/regtest-2/hf_z.inp +++ b/tests/SE/regtest-2/hf_z.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/md.inp b/tests/SE/regtest-2/md.inp index f188eea57c..8461265767 100644 --- a/tests/SE/regtest-2/md.inp +++ b/tests/SE/regtest-2/md.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 25. 25. 25. - UNIT ANGSTROM &END CELL &COORD N -9.3078882111847094E-01 1.1919076628311382E+00 4.3063937319341292E+00 diff --git a/tests/SE/regtest-2/nh4.inp b/tests/SE/regtest-2/nh4.inp index 440c41fff4..6f6bb93038 100644 --- a/tests/SE/regtest-2/nh4.inp +++ b/tests/SE/regtest-2/nh4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/scan_zn_1w_cp2k.inp b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp index 319164dac8..0dfe123c06 100644 --- a/tests/SE/regtest-2/scan_zn_1w_cp2k.inp +++ b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp @@ -48,7 +48,6 @@ &END TOPOLOGY &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/SE/regtest-2/sio2.inp b/tests/SE/regtest-2/sio2.inp index dd73d691c7..361e94ef7c 100644 --- a/tests/SE/regtest-2/sio2.inp +++ b/tests/SE/regtest-2/sio2.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/st.inp b/tests/SE/regtest-2/st.inp index 157fdcabd4..9b73e1c28f 100644 --- a/tests/SE/regtest-2/st.inp +++ b/tests/SE/regtest-2/st.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp1.inp b/tests/SE/regtest-2/stp1.inp index ad0e9ebabc..acf3e8aacb 100644 --- a/tests/SE/regtest-2/stp1.inp +++ b/tests/SE/regtest-2/stp1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp2.inp b/tests/SE/regtest-2/stp2.inp index 2187b57d76..34bfeec305 100644 --- a/tests/SE/regtest-2/stp2.inp +++ b/tests/SE/regtest-2/stp2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp3.inp b/tests/SE/regtest-2/stp3.inp index 24e0f19f15..0be0c569d1 100644 --- a/tests/SE/regtest-2/stp3.inp +++ b/tests/SE/regtest-2/stp3.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp4.inp b/tests/SE/regtest-2/stp4.inp index 07d3617f97..be4c5451bd 100644 --- a/tests/SE/regtest-2/stp4.inp +++ b/tests/SE/regtest-2/stp4.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp5.inp b/tests/SE/regtest-2/stp5.inp index 593710e6df..4b0fcedb08 100644 --- a/tests/SE/regtest-2/stp5.inp +++ b/tests/SE/regtest-2/stp5.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp6.inp b/tests/SE/regtest-2/stp6.inp index b31d88acab..87aa399ab8 100644 --- a/tests/SE/regtest-2/stp6.inp +++ b/tests/SE/regtest-2/stp6.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/zn_1w_debug.inp b/tests/SE/regtest-2/zn_1w_debug.inp index aed28006d2..e728bee3a0 100644 --- a/tests/SE/regtest-2/zn_1w_debug.inp +++ b/tests/SE/regtest-2/zn_1w_debug.inp @@ -44,7 +44,6 @@ &END TOPOLOGY &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/SE/regtest-3/H-0.inp b/tests/SE/regtest-3/H-0.inp index 3b3145a0b3..df0be5766d 100644 --- a/tests/SE/regtest-3/H-0.inp +++ b/tests/SE/regtest-3/H-0.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/SE/regtest-3/H2-0.inp b/tests/SE/regtest-3/H2-0.inp index 602b941757..73db600f08 100644 --- a/tests/SE/regtest-3/H2-0.inp +++ b/tests/SE/regtest-3/H2-0.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/SE/regtest-3/H2.inp b/tests/SE/regtest-3/H2.inp index 802fd04586..2aa5627c2f 100644 --- a/tests/SE/regtest-3/H2.inp +++ b/tests/SE/regtest-3/H2.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2O-3.inp b/tests/SE/regtest-3/H2O-3.inp index 1bef2acd4a..9aba3ef3ed 100644 --- a/tests/SE/regtest-3/H2O-3.inp +++ b/tests/SE/regtest-3/H2O-3.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -0.083 4.218 0.070 H2O diff --git a/tests/SE/regtest-3/H2O-MNDO-2.inp b/tests/SE/regtest-3/H2O-MNDO-2.inp index fc4b720713..a43653f955 100644 --- a/tests/SE/regtest-3/H2O-MNDO-2.inp +++ b/tests/SE/regtest-3/H2O-MNDO-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2O-MNDO.inp b/tests/SE/regtest-3/H2O-MNDO.inp index 072b05290c..ea6bc0894d 100644 --- a/tests/SE/regtest-3/H2O-MNDO.inp +++ b/tests/SE/regtest-3/H2O-MNDO.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2_check.inp b/tests/SE/regtest-3/H2_check.inp index 67d2346246..37e986b035 100644 --- a/tests/SE/regtest-3/H2_check.inp +++ b/tests/SE/regtest-3/H2_check.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/O2.inp b/tests/SE/regtest-3/O2.inp index f88f9aa79c..7dd4006c3f 100644 --- a/tests/SE/regtest-3/O2.inp +++ b/tests/SE/regtest-3/O2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.0 diff --git a/tests/SE/regtest/H2O-MNDO-si-nc.inp b/tests/SE/regtest/H2O-MNDO-si-nc.inp index 2b5767cf70..3cb9cb5c8f 100644 --- a/tests/SE/regtest/H2O-MNDO-si-nc.inp +++ b/tests/SE/regtest/H2O-MNDO-si-nc.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDO-si.inp b/tests/SE/regtest/H2O-MNDO-si.inp index bc4769747a..36e7b9ae24 100644 --- a/tests/SE/regtest/H2O-MNDO-si.inp +++ b/tests/SE/regtest/H2O-MNDO-si.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDO.inp b/tests/SE/regtest/H2O-MNDO.inp index 20b6e6e5e5..79f6480fb0 100644 --- a/tests/SE/regtest/H2O-MNDO.inp +++ b/tests/SE/regtest/H2O-MNDO.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDOD.inp b/tests/SE/regtest/H2O-MNDOD.inp index 0bb84c7d26..f9b2e2562e 100644 --- a/tests/SE/regtest/H2O-MNDOD.inp +++ b/tests/SE/regtest/H2O-MNDOD.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/NO2-ROKS.inp b/tests/SE/regtest/NO2-ROKS.inp index 873b52dda4..52f8a6acbf 100644 --- a/tests/SE/regtest/NO2-ROKS.inp +++ b/tests/SE/regtest/NO2-ROKS.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/O-ROKS.inp b/tests/SE/regtest/O-ROKS.inp index d1317a62c5..f97d148708 100644 --- a/tests/SE/regtest/O-ROKS.inp +++ b/tests/SE/regtest/O-ROKS.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/O2-ROKS.inp b/tests/SE/regtest/O2-ROKS.inp index b6f0358c2b..ea36ef0656 100644 --- a/tests/SE/regtest/O2-ROKS.inp +++ b/tests/SE/regtest/O2-ROKS.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/b2h6_pm6.inp b/tests/SE/regtest/b2h6_pm6.inp index 970ac3d74d..1fa86910a4 100644 --- a/tests/SE/regtest/b2h6_pm6.inp +++ b/tests/SE/regtest/b2h6_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/brcl.inp b/tests/SE/regtest/brcl.inp index 853ad049f1..ebfb839480 100644 --- a/tests/SE/regtest/brcl.inp +++ b/tests/SE/regtest/brcl.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/c2h4.inp b/tests/SE/regtest/c2h4.inp index 70dd72371f..cfc335715e 100644 --- a/tests/SE/regtest/c2h4.inp +++ b/tests/SE/regtest/c2h4.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/c2h4_rm1.inp b/tests/SE/regtest/c2h4_rm1.inp index eb0c528b8f..db393ff54d 100644 --- a/tests/SE/regtest/c2h4_rm1.inp +++ b/tests/SE/regtest/c2h4_rm1.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch2o.inp b/tests/SE/regtest/ch2o.inp index 7f9b63bcd4..3586b28697 100644 --- a/tests/SE/regtest/ch2o.inp +++ b/tests/SE/regtest/ch2o.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch2o_pm6.inp b/tests/SE/regtest/ch2o_pm6.inp index d883f0a4b2..400550ec6d 100644 --- a/tests/SE/regtest/ch2o_pm6.inp +++ b/tests/SE/regtest/ch2o_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4-ot.inp b/tests/SE/regtest/ch4-ot.inp index 9bd1c4912a..16fd92da55 100644 --- a/tests/SE/regtest/ch4-ot.inp +++ b/tests/SE/regtest/ch4-ot.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4-restart.inp b/tests/SE/regtest/ch4-restart.inp index c94f99363e..32af593a57 100644 --- a/tests/SE/regtest/ch4-restart.inp +++ b/tests/SE/regtest/ch4-restart.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4.inp b/tests/SE/regtest/ch4.inp index fd4e301695..71f0ba96a9 100644 --- a/tests/SE/regtest/ch4.inp +++ b/tests/SE/regtest/ch4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/geom.inp b/tests/SE/regtest/geom.inp index e19f94db27..be84a7da1b 100644 --- a/tests/SE/regtest/geom.inp +++ b/tests/SE/regtest/geom.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o.inp b/tests/SE/regtest/h2o.inp index 47560af772..ff2aa3e65f 100644 --- a/tests/SE/regtest/h2o.inp +++ b/tests/SE/regtest/h2o.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o_lsd-ot.inp b/tests/SE/regtest/h2o_lsd-ot.inp index aa84b5eb1f..3f7811ad3e 100644 --- a/tests/SE/regtest/h2o_lsd-ot.inp +++ b/tests/SE/regtest/h2o_lsd-ot.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o_lsd.inp b/tests/SE/regtest/h2o_lsd.inp index d0860a051f..fb1aef7c59 100644 --- a/tests/SE/regtest/h2o_lsd.inp +++ b/tests/SE/regtest/h2o_lsd.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2op.inp b/tests/SE/regtest/h2op.inp index 63bf62f199..76368dbcf2 100644 --- a/tests/SE/regtest/h2op.inp +++ b/tests/SE/regtest/h2op.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2op_2.inp b/tests/SE/regtest/h2op_2.inp index cba9230d4c..c67e2aac71 100644 --- a/tests/SE/regtest/h2op_2.inp +++ b/tests/SE/regtest/h2op_2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2po4.inp b/tests/SE/regtest/h2po4.inp index 7ef1707c04..c54b832617 100644 --- a/tests/SE/regtest/h2po4.inp +++ b/tests/SE/regtest/h2po4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcl.inp b/tests/SE/regtest/hcl.inp index 1e69ca8650..72d2bcc5ed 100644 --- a/tests/SE/regtest/hcl.inp +++ b/tests/SE/regtest/hcl.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcn.inp b/tests/SE/regtest/hcn.inp index 54da72a8c4..80b0ac3b7b 100644 --- a/tests/SE/regtest/hcn.inp +++ b/tests/SE/regtest/hcn.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcn_pm6.inp b/tests/SE/regtest/hcn_pm6.inp index 0bcf0adde6..09afcdadff 100644 --- a/tests/SE/regtest/hcn_pm6.inp +++ b/tests/SE/regtest/hcn_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hf.inp b/tests/SE/regtest/hf.inp index 5b8cbb8496..9ea5c857e6 100644 --- a/tests/SE/regtest/hf.inp +++ b/tests/SE/regtest/hf.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/nh4.inp b/tests/SE/regtest/nh4.inp index 7c14e48f77..74fd7160c4 100644 --- a/tests/SE/regtest/nh4.inp +++ b/tests/SE/regtest/nh4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/sih_x.inp b/tests/SE/regtest/sih_x.inp index 70520668fc..0b5c108fbc 100644 --- a/tests/SE/regtest/sih_x.inp +++ b/tests/SE/regtest/sih_x.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/sih_y.inp b/tests/SE/regtest/sih_y.inp index 57548a821e..f9cda8a597 100644 --- a/tests/SE/regtest/sih_y.inp +++ b/tests/SE/regtest/sih_y.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/st.inp b/tests/SE/regtest/st.inp index b6b399c4ef..8fea3b9a7c 100644 --- a/tests/SE/regtest/st.inp +++ b/tests/SE/regtest/st.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/tio.inp b/tests/SE/regtest/tio.inp index bd5c90222a..70a3ce0fc8 100644 --- a/tests/SE/regtest/tio.inp +++ b/tests/SE/regtest/tio.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD