From 7cd8a92f331ca368d5376f7f13636599156054bb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 21 May 2015 06:59:41 +0000 Subject: [PATCH] Use file discovery mechanism for regtests svn-origin-rev: 15328 --- tests/DFTB/regtest-nonscc/MoS.inp | 14 ++++++------ tests/DFTB/regtest-nonscc/MoS_atprop.inp | 2 +- tests/DFTB/regtest-nonscc/ch2o-1.inp | 22 +++++++++---------- tests/DFTB/regtest-nonscc/ch2o-2.inp | 22 +++++++++---------- tests/DFTB/regtest-nonscc/ch2o-3.inp | 20 ++++++++--------- tests/DFTB/regtest-nonscc/ch2o-r.inp | 20 ++++++++--------- tests/DFTB/regtest-nonscc/ch2o_atprop.inp | 2 +- tests/DFTB/regtest-nonscc/co2_1.inp | 8 +++---- tests/DFTB/regtest-nonscc/co2_2.inp | 8 +++---- tests/DFTB/regtest-nonscc/h2-1.inp | 8 +++---- tests/DFTB/regtest-nonscc/h2-2.inp | 8 +++---- tests/DFTB/regtest-nonscc/h2-3.inp | 8 +++---- tests/DFTB/regtest-nonscc/h2-4.inp | 8 +++---- tests/DFTB/regtest-nonscc/h2o-32_1.inp | 12 +++++----- tests/DFTB/regtest-nonscc/h2o-32_2.inp | 12 +++++----- tests/DFTB/regtest-nonscc/h2o-32_3.inp | 14 ++++++------ tests/DFTB/regtest-nonscc/h2o-32_4.inp | 14 ++++++------ tests/DFTB/regtest-nonscc/h2o-32_atprop.inp | 2 +- tests/DFTB/regtest-nonscc/n2.inp | 8 +++---- tests/DFTB/regtest-nonscc/s2.inp | 8 +++---- tests/DFTB/regtest-scc/H+.inp | 6 ++--- tests/DFTB/regtest-scc/c2h2_emd_mix.inp | 12 +++++----- tests/DFTB/regtest-scc/ch2o-1.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-2.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-3.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-4.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-5.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-ot1.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-ot2.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-ot3.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-ot4.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-ot6.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-p.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o-r.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/ch2o.inp | 22 +++++++++---------- tests/DFTB/regtest-scc/co.inp | 12 +++++----- tests/DFTB/regtest-scc/fa2_atprop.inp | 2 +- tests/DFTB/regtest-scc/fa_atprop.inp | 2 +- tests/DFTB/regtest-scc/h2o-1.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o-2.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o-3.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o-4.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o-5.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o-6.inp | 14 ++++++------ tests/DFTB/regtest-scc/h2o-7.inp | 14 ++++++------ tests/DFTB/regtest-scc/h2o-atprop1.inp | 4 ++-- tests/DFTB/regtest-scc/h2o-atprop2.inp | 4 ++-- tests/DFTB/regtest-scc/h2o-atprop3.inp | 2 +- tests/DFTB/regtest-scc/h2o.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_atprop.inp | 2 +- tests/DFTB/regtest-scc/h2o_disp1.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_disp2.inp | 14 ++++++------ tests/DFTB/regtest-scc/h2o_disp3.inp | 14 ++++++------ tests/DFTB/regtest-scc/h2o_emd.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_hb_corr.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_hb_corr_1.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_hb_corr_2.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_md.inp | 12 +++++----- tests/DFTB/regtest-scc/h2o_rtp.inp | 12 +++++----- tests/DFTB/regtest-scc/test-lsd.inp | 2 +- tests/MC/regtest/MC_QS.inp | 4 ++-- tests/QMMM/DFTB/regtest/epc_1.inp | 2 +- tests/QMMM/DFTB/regtest/epc_2.inp | 2 +- tests/QMMM/DFTB/regtest/epc_3.inp | 2 +- tests/QMMM/DFTB/regtest/epc_4.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_1.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_2.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_3.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_4.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_5.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_6.inp | 2 +- tests/QMMM/DFTB/regtest/fdeb_7.inp | 2 +- tests/QMMM/DFTB/regtest/wdim_nonscc.inp | 2 +- tests/QMMM/DFTB/regtest/wdim_scc.inp | 2 +- tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp | 2 +- tests/QMMM/DFTB/regtest/wdimmc_scc.inp | 2 +- tests/QS/C.inp | 4 ++-- tests/QS/benchmark/H2O-1024.inp | 4 ++-- tests/QS/benchmark/H2O-128.inp | 4 ++-- tests/QS/benchmark/H2O-2048.inp | 4 ++-- tests/QS/benchmark/H2O-256.inp | 4 ++-- tests/QS/benchmark/H2O-32.inp | 4 ++-- tests/QS/benchmark/H2O-4096.inp | 4 ++-- tests/QS/benchmark/H2O-512.inp | 4 ++-- tests/QS/benchmark/H2O-64.inp | 4 ++-- tests/QS/benchmark/H2O-8192.inp | 4 ++-- tests/QS/benchmark_DM_LS/H2O-dft-ls.inp | 4 ++-- tests/QS/benchmark_DM_LS/TiO2.inp | 4 ++-- tests/QS/benchmark_DM_LS/amorph.inp | 4 ++-- tests/QS/benchmark_diag/nm211_elpa_bench.inp | 8 +++---- tests/QS/benchmark_diag/nm211_pbed3_bench.inp | 10 ++++----- tests/QS/benchmark_diag/nm221_pbed3_bench.inp | 10 ++++----- tests/QS/benchmark_diag/nm321_pbed3_bench.inp | 10 ++++----- tests/QS/benchmark_diag/nm_pbed3_bench.inp | 10 ++++----- tests/QS/benchmark_diag/nm_pbed3_gop.inp | 10 ++++----- tests/QS/benchmark_ot_ls/H2O-1024.inp | 4 ++-- tests/QS/benchmark_ot_ls/H2O-256.inp | 4 ++-- tests/QS/benchmark_ot_ls/H2O-4096.inp | 4 ++-- tests/QS/benchmark_ot_ls/H2O-65536.inp | 4 ++-- tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp | 6 ++--- tests/QS/benchmark_rubri/rubredoxin_gga.inp | 6 ++--- tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | 4 ++-- tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | 4 ++-- tests/QS/regtest-admm-1/CH3-BP-NONE.inp | 4 ++-- .../QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | 4 ++-- tests/QS/regtest-admm-1/H2O-admm-emd.inp | 6 ++--- tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp | 4 ++-- .../regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp | 4 ++-- .../regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp | 4 ++-- .../CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp | 4 ++-- tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp | 4 ++-- tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp | 4 ++-- tests/QS/regtest-admm-2/CH4-BP-NONE.inp | 4 ++-- tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp | 4 ++-- .../regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp | 4 ++-- .../regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp | 4 ++-- .../CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp | 4 ++-- .../QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp | 4 ++-- .../H2+-BLOCKED-PURIFY-FULL.inp | 4 ++-- .../regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp | 4 ++-- .../2H2O-BLOCKED-PURIFY-BLOCKED.inp | 4 ++-- .../2H2O-BLOCKED-PURIFY-FULL.inp | 4 ++-- .../2H2O-BLOCKED-PURIFY-OFF.inp | 4 ++-- .../H2+-BLOCKED-PURIFY-BLOCKED.inp | 4 ++-- tests/QS/regtest-admm-4/MD-1.inp | 4 ++-- tests/QS/regtest-admm-4/MD-2_OT.inp | 4 ++-- tests/QS/regtest-admm-4/MD-2_no_OT.inp | 4 ++-- .../regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp | 4 ++-- tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp | 4 ++-- tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp | 4 ++-- .../regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp | 4 ++-- tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp | 4 ++-- .../regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp | 4 ++-- .../regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp | 4 ++-- .../CH4-ADMMS-stress-tensor-analytical.inp | 8 +++---- .../CH4-ADMMS-stress-tensor-numerical.inp | 8 +++---- tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp | 6 ++--- .../H2O-ADMMQ_debug_forces.inp | 6 ++--- tests/QS/regtest-admm-qps/H2O-ADMMS.inp | 6 ++--- .../O2-triplett-ADMMP-debug_forces.inp | 6 ++--- .../QS/regtest-admm-qps/O2-triplett-ADMMS.inp | 6 ++--- .../regtest-all-electron/H2O-rhotot-cube.inp | 4 ++-- tests/QS/regtest-all-electron/H2O-xrd.inp | 4 ++-- .../regtest-all-electron/NO2-rhotot-cube.inp | 4 ++-- tests/QS/regtest-almo-1/almo-d.inp | 4 ++-- tests/QS/regtest-almo-1/almo-guess.inp | 4 ++-- tests/QS/regtest-almo-1/almo-scf.inp | 4 ++-- tests/QS/regtest-almo-1/almo-x.inp | 4 ++-- tests/QS/regtest-almo-2/FH-chain.inp | 4 ++-- tests/QS/regtest-almo-2/LiF.inp | 4 ++-- tests/QS/regtest-almo-2/almo-fullx.inp | 4 ++-- tests/QS/regtest-almo-2/almo-no-deloc.inp | 4 ++-- tests/QS/regtest-almo-2/ion-pair.inp | 4 ++-- tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp | 4 ++-- tests/QS/regtest-bs/cu2cl6_m1_std.inp | 4 ++-- tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp | 4 ++-- tests/QS/regtest-bs/cu2cl6_m3_std.inp | 4 ++-- tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp | 4 ++-- tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp | 4 ++-- tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp | 4 ++-- tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp | 4 ++-- tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp | 4 ++-- tests/QS/regtest-dft-filtermat/Si_bulk8.inp | 4 ++-- .../ch4-ch4-force-env.inc | 4 ++-- tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp | 4 ++-- tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp | 4 ++-- tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp | 4 ++-- tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp | 4 ++-- tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/argon01.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/argon02.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/argon03.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/argon04.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp | 6 ++--- .../QS/regtest-dft-vdw-corr-3/argon-beef.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon05.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon06.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon07.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon08.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon09.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon10.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon11.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon12.inp | 6 ++--- tests/QS/regtest-dft-vdw-corr-3/argon13.inp | 6 ++--- .../QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp | 6 ++--- .../QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp | 6 ++--- .../QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp | 6 ++--- .../QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp | 6 ++--- tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp | 4 ++-- .../QS/regtest-dm-ls-scf-1/H2-big-nimages.inp | 4 ++-- .../H2O-32-dftb-ls-2-2.inp | 4 ++-- .../regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp | 4 ++-- .../regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp | 4 ++-- .../regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp | 4 ++-- .../regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp | 4 ++-- .../regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp | 4 ++-- .../regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp | 4 ++-- .../regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp | 4 ++-- .../regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp | 4 ++-- .../H2O-32-dftb-trs4-dyn.inp | 4 ++-- .../regtest-dm-ls-scf-3/H2O-chebyshev-01.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp | 4 ++-- .../H2O-restart-read-curvy.inp | 4 ++-- .../regtest-dm-ls-scf-3/H2O-restart-read.inp | 4 ++-- .../regtest-dm-ls-scf-3/H2O-restart-write.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp | 4 ++-- tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp | 4 ++-- .../QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp | 4 ++-- .../QS/regtest-double-hybrid-1/H2O_B2PLYP.inp | 4 ++-- .../H2O_B2PLYP_GPW.inp | 4 ++-- .../regtest-double-hybrid-2/H2O_B2GPPLYP.inp | 4 ++-- .../regtest-double-hybrid-2/H2O_DSD-BLYP.inp | 4 ++-- .../CH3_B2PLYP_allelec.inp | 4 ++-- .../regtest-double-hybrid-3/H2O_B2PLYP_D3.inp | 6 ++--- tests/QS/regtest-epr-1/NO2-EPR-1.inp | 4 ++-- tests/QS/regtest-epr-1/NO2-EPR-2.inp | 4 ++-- tests/QS/regtest-epr-1/NO2-EPR-3.inp | 4 ++-- tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp | 4 ++-- tests/QS/regtest-epr-2/NO2-EPR-1.inp | 4 ++-- tests/QS/regtest-epr-2/NO2-EPR-2.inp | 4 ++-- tests/QS/regtest-epr-2/NO2-EPR-3.inp | 4 ++-- tests/QS/regtest-gapw-1/CO.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastpfh.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastpflex.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp | 4 ++-- .../regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastphh.inp | 4 ++-- tests/QS/regtest-gapw-1/CO_xastphh_r.inp | 4 ++-- tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp | 4 ++-- .../regtest-gapw-1/c8_broy_gapw_all_xashh.inp | 4 ++-- tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp | 4 ++-- .../regtest-gapw-1/c8_pmix_gapw_all_xashh.inp | 4 ++-- tests/QS/regtest-gapw-2/C-levelshift.inp | 4 ++-- .../regtest-gapw-2/H2-pbe-restart-rerun.inp | 4 ++-- .../QS/regtest-gapw-2/H2-pbe-restart-run.inp | 4 ++-- tests/QS/regtest-gapw-2/Li-ROKS.inp | 4 ++-- tests/QS/regtest-gapw-2/NO2-ROKS.inp | 4 ++-- tests/QS/regtest-gapw-3/CO.inp | 4 ++-- tests/QS/regtest-gapw-3/CO_xastpval.inp | 4 ++-- tests/QS/regtest-gapw-3/CO_xastpxhh.inp | 4 ++-- .../QS/regtest-gapw-3/CO_xastpxhh_loclist.inp | 4 ++-- tests/QS/regtest-gapw-3/CO_xes_core0.5.inp | 4 ++-- tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp | 4 ++-- tests/QS/regtest-gapw-4/CO.inp | 4 ++-- tests/QS/regtest-gapw-4/CO_xastpxfh.inp | 4 ++-- tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp | 4 ++-- .../QS/regtest-gapw-4/CO_xastpxfh_locall.inp | 4 ++-- tests/QS/regtest-gapw-4/Fe.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_Onopaw.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_allnopaw.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_gpw.inp | 4 ++-- tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp | 4 ++-- .../QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp | 4 ++-- tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp | 4 ++-- .../regtest-gapw-4/H_hf_gapw_nopaw_full.inp | 4 ++-- tests/QS/regtest-gapw-4/Ne-BP.inp | 4 ++-- tests/QS/regtest-gapw/Be_GAPW.inp | 4 ++-- tests/QS/regtest-gapw/H-gapw-all.inp | 4 ++-- 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tests/QS/regtest-gapw/xrd.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-10.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-11.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-12.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-13.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-2.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-3.inp | 2 +- tests/QS/regtest-gpw-1/Ar-4.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-5.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-6.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-7.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-8.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-9.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar-fine-1.inp | 4 ++-- tests/QS/regtest-gpw-1/Ar.inp | 4 ++-- tests/QS/regtest-gpw-1/H2-inpp.inp | 4 ++-- tests/QS/regtest-gpw-1/H2.inp | 4 ++-- tests/QS/regtest-gpw-1/H2O-fixed.inp | 4 ++-- tests/QS/regtest-gpw-1/H2O-geoopt.inp | 4 ++-- tests/QS/regtest-gpw-1/H2O-none.inp | 4 ++-- tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp | 4 ++-- tests/QS/regtest-gpw-1/H2O_tddfpt.inp | 4 ++-- tests/QS/regtest-gpw-1/K2.inp | 4 ++-- tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp | 4 ++-- tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp | 4 ++-- tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp | 4 ++-- tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp | 4 ++-- tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp | 4 ++-- tests/QS/regtest-gpw-1/NO2_lsd.inp | 4 ++-- tests/QS/regtest-gpw-1/Ne_debug.inp | 4 ++-- tests/QS/regtest-gpw-1/core_pp_1.inp | 4 ++-- tests/QS/regtest-gpw-1/core_pp_2.inp | 4 ++-- tests/QS/regtest-gpw-1/ghost_md.inp | 4 ++-- tests/QS/regtest-gpw-1/h2.t1.inp | 2 +- tests/QS/regtest-gpw-1/h2.t2.inp | 2 +- tests/QS/regtest-gpw-1/h2o_dip_berry.inp | 4 ++-- tests/QS/regtest-gpw-1/h2o_dip_iso.inp | 4 ++-- tests/QS/regtest-gpw-1/h4.t1.inp | 2 +- tests/QS/regtest-gpw-1/h4.t2.inp | 2 +- tests/QS/regtest-gpw-1/h4.t3.inp | 2 +- tests/QS/regtest-gpw-1/h4.t4.inp | 2 +- tests/QS/regtest-gpw-1/h4.t5.inp | 2 +- tests/QS/regtest-gpw-1/pyridine.inp | 4 ++-- tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp | 4 ++-- tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp | 4 ++-- tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp | 4 ++-- tests/QS/regtest-gpw-2-1/Ar-12.inp | 4 ++-- tests/QS/regtest-gpw-2-1/Ar-13.inp | 4 ++-- tests/QS/regtest-gpw-2-1/H2-vib.inp | 4 ++-- tests/QS/regtest-gpw-2-1/H2O-2.inp | 4 ++-- tests/QS/regtest-gpw-2-1/H2O-3.inp | 4 ++-- tests/QS/regtest-gpw-2-1/H2O-4.inp | 4 ++-- tests/QS/regtest-gpw-2-1/ZrO.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-tpss.inp | 4 ++-- tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp | 4 ++-- tests/QS/regtest-gpw-2-2/dir1/C.inp | 4 ++-- tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp | 5 ++--- tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp | 5 ++--- tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp | 5 ++--- tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp | 4 ++-- .../QS/regtest-gpw-2-3/H2O_meta_langevin.inp | 4 ++-- tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp | 4 ++-- tests/QS/regtest-gpw-2-3/hcn_md.inp | 4 ++-- .../regtest-gpw-2-3/hcn_meta_chaincoord.inp | 4 ++-- .../hcn_meta_chaincoord_kind.inp | 4 ++-- tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp | 4 ++-- tests/QS/regtest-gpw-2-3/hcn_ts.inp | 4 ++-- tests/QS/regtest-gpw-2-3/hcn_ts_r.inp | 4 ++-- tests/QS/regtest-gpw-3/2H2O_bsse.inp | 4 ++-- tests/QS/regtest-gpw-3/2H2O_bsse_r.inp | 4 ++-- tests/QS/regtest-gpw-3/3H2O_bsse.inp | 4 ++-- .../QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp | 4 ++-- tests/QS/regtest-gpw-3/CH3OH.inp | 4 ++-- tests/QS/regtest-gpw-3/CN-lowdin.inp | 4 ++-- tests/QS/regtest-gpw-3/CN.inp | 4 ++-- tests/QS/regtest-gpw-3/H+-bloechl.inp | 4 ++-- tests/QS/regtest-gpw-3/H+.TI.inp | 4 ++-- tests/QS/regtest-gpw-3/H+.inp | 4 ++-- tests/QS/regtest-gpw-3/H+solv1.inp | 4 ++-- tests/QS/regtest-gpw-3/H-ROKS.inp | 4 ++-- .../H2O-UKS-GPW-relax_multip.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-ata.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp | 4 ++-- .../regtest-gpw-3/H2O-bloechl-restraint.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-bloechl.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-langevin-1.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-langevin-2.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-ref-1.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-ref-2.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-solv.inp | 4 ++-- tests/QS/regtest-gpw-3/H2O-xc_none.inp | 4 ++-- tests/QS/regtest-gpw-3/He2H-.inp | 2 +- tests/QS/regtest-gpw-3/He2H-bloechl-md.inp | 2 +- tests/QS/regtest-gpw-3/He2H-bloechl.inp | 2 +- tests/QS/regtest-gpw-3/N-ROKS.inp | 4 ++-- tests/QS/regtest-gpw-3/NO2-lowdin.inp | 4 ++-- tests/QS/regtest-gpw-3/NO2-mulliken.inp | 4 ++-- tests/QS/regtest-gpw-3/O2-ROKS.inp | 4 ++-- .../regtest-gpw-3/O2-UKS-GPW-relax_multip.inp | 4 ++-- .../O2-UKS-OTdiag-relax_multip.inp | 4 ++-- tests/QS/regtest-gpw-3/OH-H2O-bsse.inp | 4 ++-- tests/QS/regtest-gpw-3/dynamics-2.inp | 4 ++-- tests/QS/regtest-gpw-3/dynamics.inp | 4 ++-- tests/QS/regtest-gpw-3/ghost_overlap.inp | 4 ++-- tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp | 4 ++-- tests/QS/regtest-gpw-3/rsgrid-dist-1.inp | 4 ++-- tests/QS/regtest-gpw-3/rsgrid-dist-2.inp | 4 ++-- tests/QS/regtest-gpw-3/rsgrid-dist-3.inp | 4 ++-- tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp | 4 ++-- tests/QS/regtest-gpw-4/C2H4-meta.inp | 4 ++-- tests/QS/regtest-gpw-4/Cu.inp | 4 ++-- tests/QS/regtest-gpw-4/H-extpot.inp | 4 ++-- tests/QS/regtest-gpw-4/H.inp | 4 ++-- tests/QS/regtest-gpw-4/H2-geo-1.inp | 4 ++-- tests/QS/regtest-gpw-4/H2-geo-2.inp | 4 ++-- tests/QS/regtest-gpw-4/H2-geo-3.inp | 4 ++-- tests/QS/regtest-gpw-4/H2-geo-4.inp | 4 ++-- tests/QS/regtest-gpw-4/H2-geo-5.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O+SC.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-5.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-6.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-7.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-8.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-9.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-analytic_vee.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-debug-1.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-debug-2.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-debug-3.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-debug-4.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-extpot.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-gapw.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-meta_g.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-meta_hydro.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O-read_cube.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O_wavelet_free.inp | 4 ++-- tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp | 4 ++-- tests/QS/regtest-gpw-4/He3_multi_ddapc.inp | 4 ++-- tests/QS/regtest-gpw-4/N.inp | 4 ++-- tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp | 4 ++-- tests/QS/regtest-gpw-4/NO2-EFG-1.inp | 4 ++-- tests/QS/regtest-gpw-4/N_notfixedMM.inp | 4 ++-- tests/QS/regtest-gpw-4/basis_none_1.inp | 4 ++-- tests/QS/regtest-gpw-4/basis_none_2.inp | 4 ++-- tests/QS/regtest-gpw-4/cell-1.inp | 4 ++-- tests/QS/regtest-gpw-4/cell-2.inp | 4 ++-- tests/QS/regtest-gpw-4/h2o-diag-sub.inp | 4 ++-- tests/QS/regtest-gpw-4/h2o-diag.inp | 4 ++-- tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp | 4 ++-- tests/QS/regtest-gpw-4/h2o-otdiag.inp | 4 ++-- tests/QS/regtest-gpw-4/spin_restraint.inp | 4 ++-- tests/QS/regtest-gpw-4/test-pdb.inp | 4 ++-- tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp | 4 ++-- tests/QS/regtest-gpw-5/si8_broy.inp | 4 ++-- tests/QS/regtest-gpw-5/si8_kerker.inp | 4 ++-- tests/QS/regtest-gpw-5/si8_pmix.inp | 4 ++-- .../si8_pmix_nosmear_mocubes.inp | 4 ++-- tests/QS/regtest-gpw-5/si8_pulay.inp | 4 ++-- .../QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_inverse.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_md.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp | 4 ++-- tests/QS/regtest-gpw-5/si8_pulay_off.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_reduce.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_restore.inp | 6 ++--- tests/QS/regtest-gpw-5/si8_pulay_skip.inp | 6 ++--- tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp | 4 ++-- tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp | 4 ++-- .../regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp | 4 ++-- .../si8_noort_broy_wc_direct_ene.inp | 4 ++-- .../si8_noort_broy_wc_jacobi_all.inp | 4 ++-- .../si8_noort_broy_wc_jacobi_ene1.inp | 4 ++-- .../si8_noort_broy_wc_jacobi_ene2.inp | 4 ++-- tests/QS/regtest-gpw-6-3/c8_kerker.inp | 4 ++-- tests/QS/regtest-gpw-6-3/c8_pmix.inp | 4 ++-- tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp | 4 ++-- .../QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp | 4 ++-- .../regtest-gpw-6-3/si8_lsd_broy_wc_list.inp | 4 ++-- .../si8_lsd_broy_wc_list_rst.inp | 4 ++-- .../regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp | 4 ++-- tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_broy.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_broy_gop.inp | 4 ++-- tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp | 4 ++-- tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp | 4 ++-- tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp | 4 ++-- tests/QS/regtest-gpw-7/md-01.inp | 4 ++-- tests/QS/regtest-gpw-7/si8_broy_kry.inp | 4 ++-- tests/QS/regtest-gpw-7/si8_broy_kry_r.inp | 4 ++-- tests/QS/regtest-gpw-7/si8_broy_lsd.inp | 4 ++-- tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_ch.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_dav_md.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp | 4 ++-- .../regtest-gpw-8/si8_broy_dav_t300_lsd.inp | 4 ++-- .../QS/regtest-gpw-8/si8_broy_dav_t300_r.inp | 4 ++-- .../QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp | 4 ++-- .../regtest-gpw-8/si8_broy_davsparse_md.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_std_md.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_stm.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_wc.inp | 4 ++-- tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp | 4 ++-- .../regtest-gpw-8/si8_broy_wc_crazy_ene.inp | 4 ++-- tests/QS/regtest-hfx-periodic/CH3-coul-0.inp | 4 ++-- tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp | 6 ++--- .../CH3-trunc-auto-md.inp | 6 ++--- .../regtest-hfx-periodic/CH3-trunc-auto.inp | 6 ++--- tests/QS/regtest-hfx-periodic/H2O-coul-0.inp | 4 ++-- tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp | 6 ++--- .../H2O-trunc-auto-md.inp | 6 ++--- .../regtest-hfx-periodic/H2O-trunc-auto.inp | 6 ++--- tests/QS/regtest-hfx-periodic/h2o-respa.inp | 10 ++++----- tests/QS/regtest-hfx-stress/ch3-admm.inp | 8 +++---- tests/QS/regtest-hfx-stress/ch3.inp | 6 ++--- tests/QS/regtest-hfx-stress/ch4-admm.inp | 8 +++---- tests/QS/regtest-hfx-stress/h2o.inp | 6 ++--- .../QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp | 4 ++-- tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp | 4 ++-- .../regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp | 6 ++--- .../QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp | 4 ++-- tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp | 4 ++-- .../regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp | 6 ++--- tests/QS/regtest-hfx/4H2O-disk.inp | 4 ++-- .../4H2O-mix-disk-ram-on-the-fly.inp | 4 ++-- tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp | 4 ++-- tests/QS/regtest-hfx/CH-hfx-md-2.inp | 4 ++-- tests/QS/regtest-hfx/CH-hfx-md.inp | 4 ++-- tests/QS/regtest-hfx/H2O-hfx-1.inp | 4 ++-- tests/QS/regtest-hfx/H2O-hfx-2.inp | 4 ++-- tests/QS/regtest-hfx/H2O-hfx-3.inp | 4 ++-- tests/QS/regtest-hfx/H2O-hfx-atprop.inp | 4 ++-- tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp | 6 ++--- tests/QS/regtest-hfx/H2O-hfx-emd.inp | 6 ++--- tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp | 6 ++--- tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp | 6 ++--- tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp | 6 ++--- tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp | 6 ++--- tests/QS/regtest-hfx/H2O_pw.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_1.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_2.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_3.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_4.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_5.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_6.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_7.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_8.inp | 4 ++-- tests/QS/regtest-hirshfeld/hlsd_9.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_1.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_2.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_3.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_4.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_5.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_6.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_7.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_8.inp | 4 ++-- tests/QS/regtest-hirshfeld/htest_9.inp | 4 ++-- .../CH_BeckeRoussel_R_0.0.inp | 4 ++-- .../CH_BeckeRoussel_R_1.0.inp | 4 ++-- tests/QS/regtest-hole-funct/CH_GV09_1.0.inp | 4 ++-- .../CH_LDA_HOLE_T_C_LR_1.0.inp | 4 ++-- .../CH_PBE_HOLE_T_C_LR_1.0.inp | 4 ++-- .../H2O_BeckeRoussel_R_0.0.inp | 4 ++-- .../H2O_BeckeRoussel_R_1.0.inp | 4 ++-- tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp | 4 ++-- .../H2O_LDA_HOLE_T_C_LR_1.0.inp | 4 ++-- .../H2O_PBE_HOLE_T_C_LR_1.0.inp | 4 ++-- .../QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp | 4 ++-- .../QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp | 4 ++-- .../regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp | 4 ++-- tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp | 4 ++-- .../CH3-hybrid-b3lyp-lsd-g03.inp | 4 ++-- .../regtest-hybrid-2/CH3-hybrid-handh-lsd.inp | 4 ++-- .../CH3-hybrid-handhlyp-lsd.inp | 4 ++-- .../regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp | 4 ++-- .../regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp | 4 ++-- .../regtest-hybrid-2/NE-hybrid-HSE03-lda.inp | 4 ++-- .../regtest-hybrid-2/NE-hybrid-HSE06-lda.inp | 4 ++-- .../regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp | 4 ++-- .../H2O-hybrid-b3lyp_shortcut.inp | 4 ++-- .../H2O-hybrid-pbe0_shortcut.inp | 4 ++-- tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp | 4 ++-- .../regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp | 4 ++-- tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp | 4 ++-- .../regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp | 4 ++-- tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp | 6 ++--- tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp | 6 ++--- tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp | 6 ++--- tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp | 6 ++--- tests/QS/regtest-hybrid-4/H2_PW_HFX.inp | 2 +- .../Ne-periodic-shortrange.inp | 4 ++-- .../Ne_hybrid-rcam-b3lyp_tc.inp | 6 ++--- tests/QS/regtest-hybrid-4/fast.inp | 6 ++--- tests/QS/regtest-hybrid-4/wB97X-V.inp | 6 ++--- tests/QS/regtest-kg/H2-libxc-diag.inp | 4 ++-- tests/QS/regtest-kg/H2-libxc-ot.inp | 4 ++-- tests/QS/regtest-kg/H2-libxc.inp | 4 ++-- tests/QS/regtest-kg/H2_H2O-xcLC.inp | 4 ++-- tests/QS/regtest-kg/H2_H2O-xcLLP.inp | 4 ++-- tests/QS/regtest-kg/H2_H2O-xcPW86.inp | 4 ++-- tests/QS/regtest-kg/H2_H2O-xcPW91.inp | 4 ++-- tests/QS/regtest-kg/H2_H2O-xcT92.inp | 4 ++-- tests/QS/regtest-kg/H2_KG-1.inp | 2 +- tests/QS/regtest-kg/H2_KG-2.inp | 2 +- tests/QS/regtest-kg/H2_MD-2.inp | 4 ++-- tests/QS/regtest-kg/H2_MD-3.inp | 4 ++-- tests/QS/regtest-kg/H2_MD.inp | 4 ++-- tests/QS/regtest-kg/geo-phase-1.inp | 4 ++-- tests/QS/regtest-kg/geo-phase-2.inp | 4 ++-- .../regtest-libxc/H2O-hybrid-b3lyp_libxc.inp | 4 ++-- .../H2O-hybrid-b3lyp_libxc_uks.inp | 4 ++-- tests/QS/regtest-libxc/H2O-tpssx_libxc.inp | 4 ++-- .../regtest-libxc/H2O_lda_libxc_tddfpt-s.inp | 4 ++-- .../H2O_lda_libxc_tddfpt-t_uks.inp | 4 ++-- .../regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp | 4 ++-- .../H2O_pbe_libxc_tddfpt-t_uks.inp | 4 ++-- tests/QS/regtest-libxc/diamond_br89_libxc.inp | 4 ++-- .../regtest-libxc/diamond_br89_libxc_uks.inp | 4 ++-- tests/QS/regtest-linearscaling/test-shrt.inp | 4 ++-- .../QS/regtest-linearscaling/w3-filter-2.inp | 4 ++-- tests/QS/regtest-linearscaling/w3-filter.inp | 4 ++-- tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp | 2 +- .../regtest-lrigpw/H2O_lri_inv_autoselect.inp | 2 +- tests/QS/regtest-lrigpw/H2O_lri_stress.inp | 2 +- tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp | 2 +- tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp | 2 +- tests/QS/regtest-lrigpw/O2_debug_ints.inp | 2 +- tests/QS/regtest-lrigpw/O2_opt_lribas.inp | 2 +- .../regtest-lrigpw/O2_opt_lribas_contract.inp | 2 +- .../H2O-ls-emd-mcweeny-rt-restart.inp | 4 ++-- .../QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp | 4 ++-- .../regtest-ls-rtp/H2O-ls-emd-scf-restart.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2O-ls-emd.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2O-ls-ortho-emd.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp | 4 ++-- .../regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp | 4 ++-- tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp | 4 ++-- tests/QS/regtest-ls-rtp/emd-KG.inp | 4 ++-- tests/QS/regtest-lsroks/O2.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-1-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-1.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-10-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-10.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-2-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-2.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-3-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-3.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-4-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-4.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-5-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-5.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-6-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-6.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-7-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-7.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-8-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-8.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-9-far.inp | 4 ++-- tests/QS/regtest-md-extrap/extrap-9.inp | 4 ++-- .../langevin_regions-1.inp | 4 ++-- .../langevin_regions-2.inp | 4 ++-- .../langevin_regions-3.inp | 4 ++-- .../langevin_regions-4.inp | 4 ++-- tests/QS/regtest-meta/dft_force_env.inc | 4 ++-- tests/QS/regtest-mp2-1/H2O-01.inp | 4 ++-- tests/QS/regtest-mp2-1/Li.inp | 4 ++-- tests/QS/regtest-mp2-2/H2O-02.inp | 4 ++-- tests/QS/regtest-mp2-2/Ne2.inp | 6 ++--- tests/QS/regtest-mp2-3/CH3_GPW.inp | 4 ++-- tests/QS/regtest-mp2-3/H2O-03.inp | 6 ++--- tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp | 4 ++-- tests/QS/regtest-mp2-4/H2O_NO_HFX.inp | 4 ++-- tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp | 6 ++--- .../QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp | 4 ++-- tests/QS/regtest-mp2-stress/H2O_stress_an.inp | 6 ++--- tests/QS/regtest-mp2-stress/H2_stress_num.inp | 6 ++--- tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-1.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-10.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-11.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-12.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-2.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-3.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-4.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-5.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-6.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-7.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-8.inp | 4 ++-- tests/QS/regtest-nmr-1/H2O-NMR-9.inp | 4 ++-- tests/QS/regtest-nmr-2/He_nmr_full.inp | 4 ++-- tests/QS/regtest-nmr-2/he2_bug_disp.inp | 4 ++-- tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp | 4 ++-- tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp | 4 ++-- tests/QS/regtest-nmr-3/no-gapw-nics.inp | 4 ++-- tests/QS/regtest-nmr-4/c2h2_list-1.inp | 4 ++-- tests/QS/regtest-nmr-4/ch4-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp | 4 ++-- tests/QS/regtest-nmr-4/h2o-gapw-1.inp | 4 ++-- .../h2o-no2-selected-states-1.inp | 4 ++-- .../h2o-no2-selected-states-2.inp | 4 ++-- tests/QS/regtest-nmr-4/he-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp | 4 ++-- tests/QS/regtest-nmr-4/no_list-1.inp | 4 ++-- tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp | 4 ++-- .../regtest-nmr-4/o2-gapw-uks-restart-1.inp | 4 ++-- .../regtest-nmr-4/w2_3-selected-states-1.inp | 4 ++-- .../regtest-nmr-4/w2_3-selected-states-2.inp | 4 ++-- tests/QS/regtest-nmr-5/h2o-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-5/h2o-gapw-3.inp | 4 ++-- tests/QS/regtest-nmr-5/h2o-gapw-4.inp | 4 ++-- tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp | 4 ++-- tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp | 4 ++-- tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp | 4 ++-- tests/QS/regtest-nmr-6/ch3m-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-6/ch3p-gapw-1.inp | 4 ++-- .../regtest-nmr-6/ch4-gapw-1-distributed.inp | 4 ++-- .../regtest-nmr-6/ch4-gapw-1-replicated.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-2.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-3.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-4.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-5.inp | 4 ++-- tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp | 4 ++-- tests/QS/regtest-nmr-6/h2-gapw-1.inp | 4 ++-- .../regtest-nmr-6/no-gapw-1-distributed.inp | 4 ++-- .../QS/regtest-nmr-6/no-gapw-1-replicated.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-1.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-2.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-3.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-4.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-5.inp | 4 ++-- tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp | 4 ++-- tests/QS/regtest-nmr-6/w2_qmmm-1.inp | 4 ++-- tests/QS/regtest-nmr-6/w2_qmmm-2.inp | 4 ++-- tests/QS/regtest-nmr-6/w2_qmmm-3.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp | 4 ++-- tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp | 4 ++-- tests/QS/regtest-nonortho/graph_b111.inp | 4 ++-- tests/QS/regtest-nonortho/graph_b111_gapw.inp | 4 ++-- tests/QS/regtest-nonortho/graphite-lumo.inp | 4 ++-- tests/QS/regtest-nonortho/graphite-stm.inp | 4 ++-- tests/QS/regtest-nonortho/graphite.inp | 6 ++--- tests/QS/regtest-nonortho/graphite2.inp | 6 ++--- tests/QS/regtest-nonortho/graphite3.inp | 6 ++--- tests/QS/regtest-optbas/H2O-ref.inp | 4 ++-- tests/QS/regtest-optbas/opt-1.inp | 2 +- tests/QS/regtest-ot-1/Ar-14.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-15.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-16.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-17.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-18.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-19.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-20.inp | 4 ++-- tests/QS/regtest-ot-1/Ar-21.inp | 4 ++-- tests/QS/regtest-ot-1/H2-1.inp | 4 ++-- tests/QS/regtest-ot-1/H2-2.inp | 4 ++-- tests/QS/regtest-ot-1/H2-3.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-10.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-7.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-8.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-9.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-1.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-2.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-3.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-4.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-5.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-broyden-1.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-broyden-2.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-bs_input.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-inverse_up.inp | 4 ++-- tests/QS/regtest-ot-1/H2O-magnetic.inp | 4 ++-- tests/QS/regtest-ot-1/H2O.inp | 4 ++-- tests/QS/regtest-ot-1/dip-mixed.inp | 4 ++-- tests/QS/regtest-ot-1/vib-int-mixed.inp | 4 ++-- tests/QS/regtest-ot-1/vib-mixed.inp | 4 ++-- tests/QS/regtest-ot-2/Al_fermi.inp | 4 ++-- tests/QS/regtest-ot-2/C-sic-1.inp | 4 ++-- tests/QS/regtest-ot-2/C-sic-2.inp | 4 ++-- tests/QS/regtest-ot-2/C_fermi.inp | 4 ++-- tests/QS/regtest-ot-2/C_ot.inp | 4 ++-- tests/QS/regtest-ot-2/H-1.inp | 4 ++-- tests/QS/regtest-ot-2/H-2.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-1.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-broy.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-1.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-17.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-2.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-3.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-4.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-dist-8.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-plan-2.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-plan-3.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-sic-ad-1.inp | 4 ++-- tests/QS/regtest-ot-2/H2O-sic-ad-2.inp | 4 ++-- tests/QS/regtest-ot-2/H2O.inp | 4 ++-- tests/QS/regtest-ot-2/H2_trip.inp | 4 ++-- tests/QS/regtest-ot-2/N3-1.inp | 4 ++-- tests/QS/regtest-ot-2/N3-10.inp | 4 ++-- tests/QS/regtest-ot-2/N3-2.inp | 4 ++-- tests/QS/regtest-ot-2/N3-3.inp | 4 ++-- tests/QS/regtest-ot-2/N3-4.inp | 4 ++-- tests/QS/regtest-ot-2/N3-5.inp | 4 ++-- tests/QS/regtest-ot-2/N3-6.inp | 4 ++-- tests/QS/regtest-ot-2/N3-7.inp | 4 ++-- tests/QS/regtest-ot-2/N3-8.inp | 4 ++-- tests/QS/regtest-ot-2/N3-9.inp | 4 ++-- .../QS/regtest-ot-refine-2/h2o_ot_chol_1.inp | 4 ++-- .../h2o_ot_chol_diis_1.inp | 4 ++-- .../QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp | 4 ++-- .../h2o_ot_lwdn_diis_1.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_10.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_11.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_2.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_3.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_5.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_6.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_7.inp | 4 ++-- .../regtest-ot-refine-2/h2o_ot_precond_8.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_10.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_11.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_2.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_3.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_5.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_6.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_7.inp | 4 ++-- .../regtest-ot-refine-2/no_ot_precond_8.inp | 4 ++-- tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp | 4 ++-- .../regtest-ot-refine-2/o2_ot_chol_diis_1.inp | 4 ++-- tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp | 4 ++-- .../regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp | 4 ++-- .../h2o_ot_lwdn_on_the_fly_l1.inp | 4 ++-- .../h2o_ot_poly_on_the_fly_l1.inp | 4 ++-- .../h2o_ot_precond_1_mp.inp | 4 ++-- .../h2o_ot_precond_2_mp.inp | 4 ++-- .../h2o_ot_precond_3_mp.inp | 4 ++-- .../h2o_ot_precond_4_mp.inp | 4 ++-- .../regtest-ot-refine-3/h2o_ot_refine_3.inp | 4 ++-- .../regtest-ot-refine-3/h2o_ot_refine_4.inp | 4 ++-- .../o2_ot_lwdn_on_the_fly_l1.inp | 4 ++-- .../o2_ot_poly_on_the_fly_l1.inp | 4 ++-- .../QS/regtest-ot-refine-3/o2_ot_refine_3.inp | 4 ++-- .../QS/regtest-ot-refine-3/o2_ot_refine_4.inp | 4 ++-- .../QS/regtest-ot-refine/ethylene_l1_loc.inp | 4 ++-- .../QS/regtest-ot-refine/h2o_ot_refine_1.inp | 4 ++-- .../QS/regtest-ot-refine/h2o_ot_refine_2.inp | 4 ++-- .../h2o_ot_refine_diis_1.inp | 4 ++-- .../h2o_ot_refine_diis_2.inp | 4 ++-- tests/QS/regtest-ot-refine/o2_ot_refine_1.inp | 4 ++-- tests/QS/regtest-ot-refine/o2_ot_refine_2.inp | 4 ++-- .../regtest-ot-refine/o2_ot_refine_diis_1.inp | 4 ++-- .../regtest-ot-refine/o2_ot_refine_diis_2.inp | 4 ++-- tests/QS/regtest-ot/C2H4-elf.inp | 4 ++-- tests/QS/regtest-ot/C2H4-init.inp | 4 ++-- tests/QS/regtest-ot/C2H4.inp | 4 ++-- tests/QS/regtest-ot/H2-BECKE-MD.inp | 4 ++-- .../regtest-ot/H2-diffBECKE-ET_coupling.inp | 4 ++-- tests/QS/regtest-ot/H2O-geo-ot-evals.inp | 4 ++-- tests/QS/regtest-ot/H2O-geo-ot-mols.inp | 4 ++-- .../regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp | 4 ++-- tests/QS/regtest-ot/H2O-geo-ot-pdos.inp | 4 ++-- tests/QS/regtest-ot/H2O-geo-pdos.inp | 4 ++-- tests/QS/regtest-ot/H2O-geo-pdos_comp.inp | 4 ++-- .../QS/regtest-ot/H2O-geo-pdos_comp_list.inp | 4 ++-- .../QS/regtest-ot/He2_ddapc_constraint-2.inp | 4 ++-- .../QS/regtest-ot/He2_ddapc_constraint-3.inp | 4 ++-- .../QS/regtest-ot/He2_ddapc_constraint-4.inp | 4 ++-- tests/QS/regtest-ot/He2_ddapc_constraint.inp | 4 ++-- tests/QS/regtest-ot/He2_lumos.inp | 4 ++-- tests/QS/regtest-ot/He2_none.inp | 4 ++-- tests/QS/regtest-ot/He2_none_full_all.inp | 4 ++-- tests/QS/regtest-ot/He2_none_full_inverse.inp | 4 ++-- tests/QS/regtest-ot/He2_none_full_single.inp | 4 ++-- tests/QS/regtest-ot/He_a_x.inp | 4 ++-- tests/QS/regtest-ot/He_a_xy.inp | 4 ++-- tests/QS/regtest-ot/He_a_xyz.inp | 4 ++-- tests/QS/regtest-ot/He_a_xz.inp | 4 ++-- tests/QS/regtest-ot/He_a_y.inp | 4 ++-- tests/QS/regtest-ot/He_a_yz.inp | 4 ++-- tests/QS/regtest-ot/He_a_z.inp | 4 ++-- tests/QS/regtest-ot/sic_ddapc_rt.inp | 4 ++-- tests/QS/regtest-ot/sic_energy.inp | 4 ++-- .../regtest-p-efield/H2O-field-gopt-lsd.inp | 4 ++-- tests/QS/regtest-p-efield/H2O-field-gopt.inp | 4 ++-- tests/QS/regtest-p-efield/H2O-field-lsd.inp | 4 ++-- tests/QS/regtest-p-efield/H2O-field.inp | 4 ++-- tests/QS/regtest-pexsi/rho_mixing_pexsi.inp | 4 ++-- .../QS/regtest-pexsi/test_entropic_pexsi.inp | 4 ++-- tests/QS/regtest-pexsi/test_pexsi.inp | 4 ++-- tests/QS/regtest-pexsi/test_pexsi_md.inp | 4 ++-- .../QS/regtest-plus_u/H2O-rks-diag-lowdin.inp | 4 ++-- .../regtest-plus_u/H2O-rks-diag-mulliken.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-rks-diag.inp | 4 ++-- .../QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp | 4 ++-- .../regtest-plus_u/H2O-rks-otcg-mulliken.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-rks-otcg.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp | 4 ++-- .../H2O-rks-u_ramping_reset.inp | 4 ++-- .../QS/regtest-plus_u/H2O-uks-diag-lowdin.inp | 4 ++-- .../regtest-plus_u/H2O-uks-diag-mulliken.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-uks-diag.inp | 4 ++-- .../QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp | 4 ++-- .../regtest-plus_u/H2O-uks-otcg-mulliken.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-uks-otcg.inp | 4 ++-- tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp | 4 ++-- .../H2O-uks-u_ramping_reset.inp | 4 ++-- tests/QS/regtest-polar/h2o_LRraman.inp | 4 ++-- tests/QS/regtest-polar/h2o_LRraman_noort.inp | 4 ++-- .../resp/CH3OH_nonperiodic.inp | 4 ++-- .../resp/CH3OH_periodic.inp | 4 ++-- tests/QS/regtest-properties/resp/graphite.inp | 4 ++-- .../Ar_mixed_cuboidal.inp | 4 ++-- .../Ar_mixed_cylindrical.inp | 4 ++-- .../Ar_mixed_periodic_aa_planar.inp | 4 ++-- .../regtest-ps-implicit-1-1/Ar_periodic.inp | 4 ++-- .../Ar_mixed_periodic_cuboidal.inp | 4 ++-- .../Ar_mixed_periodic_cylindrical.inp | 4 ++-- .../Ar_mixed_periodic_planar.inp | 4 ++-- .../QS/regtest-ps-implicit-1-2/Ar_neumann.inp | 4 ++-- .../Ar_mixed_aa_planar-ns_cell.inp | 4 ++-- .../Ar_mixed_aa_planar.inp | 4 ++-- .../Ar_mixed_planar.inp | 4 ++-- .../regtest-ps-implicit-2-1/H2O_periodic.inp | 4 ++-- .../H2plus2_implicit_md.inp | 4 ++-- .../H2O_mixed_periodic_aa_planar.inp | 4 ++-- .../H2O_mixed_periodic_planar.inp | 4 ++-- .../H2O_mixed_periodic_cuboidal.inp | 4 ++-- .../H2O_mixed_periodic_cylindrical.inp | 4 ++-- tests/QS/regtest-rel/Hg_rel.inp | 4 ++-- tests/QS/regtest-rel/h2o-1.inp | 4 ++-- tests/QS/regtest-rel/h2o-2.inp | 4 ++-- tests/QS/regtest-rel/h2o-3.inp | 4 ++-- tests/QS/regtest-rel/h2o-4.inp | 4 ++-- tests/QS/regtest-rel/h2o-5.inp | 4 ++-- tests/QS/regtest-rel/h2o.inp | 4 ++-- .../RI_laplace_MP2_CH3.inp | 4 ++-- .../RI_laplace_MP2_H2O.inp | 4 ++-- tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp | 4 ++-- tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp | 4 ++-- .../regtest-ri-mp2/opt_basis_O_auto_gen.inp | 4 ++-- .../regtest-ri-mp2/opt_basis_O_ext_init.inp | 4 ++-- .../regtest-ri-mp2/opt_basis_O_num_func.inp | 4 ++-- tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp | 4 ++-- tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp | 4 ++-- tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp | 4 ++-- .../QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp | 4 ++-- .../regtest-ri-rpa/RI_RPA_minimax_H_atom.inp | 4 ++-- tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp | 4 ++-- tests/QS/regtest-rma/H2O-OT-ASPC-1.inp | 4 ++-- tests/QS/regtest-rtp-1/H2-emd.inp | 4 ++-- tests/QS/regtest-rtp-1/H2-rtp.inp | 4 ++-- tests/QS/regtest-rtp-1/H2plus-emd-1.inp | 4 ++-- tests/QS/regtest-rtp-1/H2plus-emd.inp | 4 ++-- tests/QS/regtest-rtp-1/H2plus-rtp-1.inp | 4 ++-- tests/QS/regtest-rtp-1/H2plus-rtp.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd-efield.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd_CN.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd_EM.inp | 4 ++-- .../QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd_restart-1.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-emd_restart.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-rtp-efield.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-rtp_CN.inp | 4 ++-- .../QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp | 4 ++-- tests/QS/regtest-rtp-2/H2-rtp_restart.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O-delta-01.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O-delta-02.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O-delta-03.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O-delta-04.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O_excit_emd.inp | 4 ++-- tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_0.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_1.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_2.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp | 4 ++-- tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp | 4 ++-- .../QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp | 4 ++-- tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp | 4 ++-- .../QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp | 4 ++-- tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp | 4 ++-- .../H2O_sccs_td_cd5_geo_opt.inp | 4 ++-- tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp | 7 +++--- .../regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp | 7 +++--- tests/QS/regtest-slab/hbn3_1h2o_ff.inp | 7 +++--- tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp | 7 +++--- .../QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp | 7 +++--- tests/QS/regtest-sparsity/Ar-ref-1.inp | 4 ++-- tests/QS/regtest-sparsity/Ar-ref-2.inp | 4 ++-- tests/QS/regtest-sparsity/Ar-ref-3.inp | 6 ++--- tests/QS/regtest-sparsity/Ar-ref-4.inp | 6 ++--- tests/QS/regtest-sparsity/Ar-ref-5.inp | 6 ++--- tests/QS/regtest-sparsity/Ar-ref-6.inp | 6 ++--- .../regtest-spin-spin-1/ch4-gapw-issc-1.inp | 4 ++-- .../regtest-spin-spin-1/ch4-gapw-issc-2.inp | 4 ++-- .../ch4-gapw-issc-pso-1.inp | 4 ++-- tests/QS/regtest-spin-spin-1/he-polar-1.inp | 4 ++-- .../QS/regtest-spin-spin-1/nh3-issc-op-1.inp | 4 ++-- .../QS/regtest-spin-spin-1/no-gapw-issc-1.inp | 4 ++-- .../QS/regtest-stress/SiC-stress-pbe-nlcc.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp | 4 ++-- tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp | 4 ++-- tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp | 4 ++-- tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp | 4 ++-- tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp | 4 ++-- tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp | 4 ++-- tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp | 4 ++-- tests/QS/regtest-xc/PBE_deriv.inc | 4 ++-- tests/QS/regtest-xc/PBE_energy.inc | 2 +- tests/SCPTB/regtest-1/h2.inp | 2 +- tests/SCPTB/regtest-1/he.inp | 2 +- tests/SCPTB/regtest-1/hf_1.inp | 4 ++-- tests/SCPTB/regtest-1/hf_2.inp | 4 ++-- tests/SCPTB/regtest-1/hf_3.inp | 4 ++-- tests/SCPTB/regtest-1/hf_4.inp | 4 ++-- tests/SCPTB/regtest-1/si_0.inp | 4 ++-- tests/SCPTB/regtest-1/si_1.inp | 4 ++-- tests/SCPTB/regtest-1/si_2.inp | 4 ++-- tests/SCPTB/regtest-1/si_3.inp | 4 ++-- tests/SCPTB/regtest-1/si_4.inp | 4 ++-- tests/SE/regtest-2/2h2o_disp1.inp | 2 +- tests/SE/regtest-2/2h2o_disp2.inp | 2 +- tests/SE/regtest-2/2h2o_disp3.inp | 2 +- tests/TAMC/regtest/dimer.inp | 4 ++-- tools/regtesting/do_regtest | 10 --------- 1074 files changed, 2473 insertions(+), 2503 deletions(-) diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index ea3a866c0b..7e17147ad1 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/mos -#CPQA INCLUDE ../../../data/DFTB/nonscc/momo -#CPQA INCLUDE ../../../data/DFTB/nonscc/smo -#CPQA INCLUDE ../../../data/DFTB/nonscc/ss +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/mos +#CPQA INCLUDE DFTB/nonscc/momo +#CPQA INCLUDE DFTB/nonscc/smo +#CPQA INCLUDE DFTB/nonscc/ss &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE Mo Mo momo SK_FILE Mo S mos SK_FILE S Mo smo diff --git a/tests/DFTB/regtest-nonscc/MoS_atprop.inp b/tests/DFTB/regtest-nonscc/MoS_atprop.inp index 745c46bc26..1426648c98 100644 --- a/tests/DFTB/regtest-nonscc/MoS_atprop.inp +++ b/tests/DFTB/regtest-nonscc/MoS_atprop.inp @@ -12,7 +12,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE Mo Mo momo SK_FILE Mo S mos SK_FILE S Mo smo diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index ad2752f2c0..6feced5dc7 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oc -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/co -#CPQA INCLUDE ../../../data/DFTB/nonscc/cc -#CPQA INCLUDE ../../../data/DFTB/nonscc/ch -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oc +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/co +#CPQA INCLUDE DFTB/nonscc/cc +#CPQA INCLUDE DFTB/nonscc/ch +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,9 +16,9 @@ DISPERSION F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index d527d1647b..2b57f11f8e 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oc -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/co -#CPQA INCLUDE ../../../data/DFTB/nonscc/cc -#CPQA INCLUDE ../../../data/DFTB/nonscc/ch -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oc +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/co +#CPQA INCLUDE DFTB/nonscc/cc +#CPQA INCLUDE DFTB/nonscc/ch +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,9 +16,9 @@ DISPERSION F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index d29dec02a1..d426e8e9d3 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oc -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/co -#CPQA INCLUDE ../../../data/DFTB/nonscc/cc -#CPQA INCLUDE ../../../data/DFTB/nonscc/ch -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oc +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/co +#CPQA INCLUDE DFTB/nonscc/cc +#CPQA INCLUDE DFTB/nonscc/ch +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index 2fee0cd40a..0a2cd9deae 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -1,13 +1,13 @@ #CPQA DEPENDS ch2o-3.inp -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oc -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/co -#CPQA INCLUDE ../../../data/DFTB/nonscc/cc -#CPQA INCLUDE ../../../data/DFTB/nonscc/ch -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oc +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/co +#CPQA INCLUDE DFTB/nonscc/cc +#CPQA INCLUDE DFTB/nonscc/ch +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT RESTART_FILE_NAME RESTART-ch2o-3 @@ -18,7 +18,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp index 610e3d9c54..0b34b3c79c 100644 --- a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp +++ b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp @@ -12,7 +12,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/co2_1.inp b/tests/DFTB/regtest-nonscc/co2_1.inp index 2782272a9b..8abcf0a4a9 100644 --- a/tests/DFTB/regtest-nonscc/co2_1.inp +++ b/tests/DFTB/regtest-nonscc/co2_1.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE O O oo SK_FILE C C cc SK_FILE C O co diff --git a/tests/DFTB/regtest-nonscc/co2_2.inp b/tests/DFTB/regtest-nonscc/co2_2.inp index 5b69c34261..0afd2a749a 100644 --- a/tests/DFTB/regtest-nonscc/co2_2.inp +++ b/tests/DFTB/regtest-nonscc/co2_2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE O O oo SK_FILE C C cc SK_FILE C O co diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index 69e26d11c3..33bbacec96 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE H H hh &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index 07cace8b05..1531185cb5 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index f27c3c0aed..a0428a9c1d 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index b37a331d91..c017bc2064 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index 67d763132c..2c2be98a93 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -11,7 +11,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index 8e6a42efc3..e854b288c6 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -11,7 +11,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index 6ec5111084..5c09f6a20f 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -12,9 +12,9 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index 66f6addcbb..38c2db7837 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/oo -#CPQA INCLUDE ../../../data/DFTB/nonscc/oh -#CPQA INCLUDE ../../../data/DFTB/nonscc/hh +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/oo +#CPQA INCLUDE DFTB/nonscc/oh +#CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -12,9 +12,9 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp index 6d5b12ad1e..15bc2f61e9 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp @@ -14,7 +14,7 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index aa74dc06d5..25555e9c41 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/nn +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/nn &FORCE_EVAL &DFT &QS @@ -9,7 +9,7 @@ SELF_CONSISTENT F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE N N nn &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 24749a0086..530be2a8ea 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter -#CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/DFTB/nonscc/ss +#CPQA INCLUDE DFTB/nonscc/nonscc_parameter +#CPQA INCLUDE uff_table +#CPQA INCLUDE DFTB/nonscc/ss &FORCE_EVAL &DFT &QS @@ -10,7 +10,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc SK_FILE S S ss &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/H+.inp b/tests/DFTB/regtest-scc/H+.inp index 37a288d7b5..07cf25d4a6 100644 --- a/tests/DFTB/regtest-scc/H+.inp +++ b/tests/DFTB/regtest-scc/H+.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT CHARGE +1 @@ -11,7 +11,7 @@ DISPERSION F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp index 9b2a92962d..99bf276112 100644 --- a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp +++ b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT LSD @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index 9b9650da8e..5e08e83211 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index 8b7b6f681c..dab1f7e83b 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index 4d8418fbb3..97d09dce25 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index efe291f12d..74cad250a0 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index 80e0689a9a..a625ae6491 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -1,15 +1,15 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -20,7 +20,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index cb581804a0..161b455695 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index 7c3d3e1366..6563ac42a7 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index 58ab9e57bc..e228b7afd3 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index 815d7adfa7..d40d3ef1df 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index 95bd91dd9f..7242cc3fd0 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 53c36b140d..80d6c0ec2d 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index c5b7d7a650..7899cb5c37 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -1,15 +1,15 @@ #CPQA DEPENDS ch2o.inp -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT @@ -22,7 +22,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index a00bfe09e8..aad6893ee9 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -1,15 +1,15 @@ #CPQA DEPENDS ch2o-5.inp -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/ch.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hc.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT @@ -22,7 +22,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index 00ec41f89a..00d01acbc0 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl -#CPQA INCLUDE ../../../data/DFTB/scc/co.spl -#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oc.spl +#CPQA INCLUDE DFTB/scc/co.spl +#CPQA INCLUDE DFTB/scc/cc.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc SK_FILE C C cc.spl SK_FILE C O co.spl SK_FILE O C oc.spl diff --git a/tests/DFTB/regtest-scc/fa2_atprop.inp b/tests/DFTB/regtest-scc/fa2_atprop.inp index 933e381e2e..7fe3e2c533 100644 --- a/tests/DFTB/regtest-scc/fa2_atprop.inp +++ b/tests/DFTB/regtest-scc/fa2_atprop.inp @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/fa_atprop.inp b/tests/DFTB/regtest-scc/fa_atprop.inp index 695d389abf..54203d8cae 100644 --- a/tests/DFTB/regtest-scc/fa_atprop.inp +++ b/tests/DFTB/regtest-scc/fa_atprop.inp @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp index a0ce115124..e11ac1b56a 100644 --- a/tests/DFTB/regtest-scc/h2o-1.inp +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp index 27bbc0b747..a764f20b4f 100644 --- a/tests/DFTB/regtest-scc/h2o-2.inp +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp index 56c0bc1751..51045db74a 100644 --- a/tests/DFTB/regtest-scc/h2o-3.inp +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp index fa37d23eae..6e20d95f38 100644 --- a/tests/DFTB/regtest-scc/h2o-4.inp +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-5.inp b/tests/DFTB/regtest-scc/h2o-5.inp index b1cd809a1d..c2afc61379 100644 --- a/tests/DFTB/regtest-scc/h2o-5.inp +++ b/tests/DFTB/regtest-scc/h2o-5.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT SUBCELLS 10.0 @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-6.inp b/tests/DFTB/regtest-scc/h2o-6.inp index 6481936eff..77b5f5e48c 100644 --- a/tests/DFTB/regtest-scc/h2o-6.inp +++ b/tests/DFTB/regtest-scc/h2o-6.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT @@ -17,11 +17,11 @@ DISPERSION T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter HB_SR_PARAM 4.85 DISPERSION_TYPE D3 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat D3_SCALING 1.0 1.5 1.5 &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/h2o-7.inp b/tests/DFTB/regtest-scc/h2o-7.inp index 58ce2dfde8..9f7a2168b7 100644 --- a/tests/DFTB/regtest-scc/h2o-7.inp +++ b/tests/DFTB/regtest-scc/h2o-7.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT SUBCELLS 10.0 @@ -16,11 +16,11 @@ DISPERSION T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter HB_SR_PARAM 4.85 DISPERSION_TYPE D3 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat D3_SCALING 1.0 1.5 1.5 &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/h2o-atprop1.inp b/tests/DFTB/regtest-scc/h2o-atprop1.inp index 804e94914d..ddbc97270a 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop1.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop1.inp @@ -16,13 +16,13 @@ DIAGONAL_DFTB3 F HB_SR_GAMMA F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-scc/h2o-atprop2.inp b/tests/DFTB/regtest-scc/h2o-atprop2.inp index 9300094436..dfd4630715 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop2.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop2.inp @@ -16,13 +16,13 @@ DIAGONAL_DFTB3 T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-scc/h2o-atprop3.inp b/tests/DFTB/regtest-scc/h2o-atprop3.inp index 11e132ea7f..2746593a6f 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop3.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop3.inp @@ -16,7 +16,7 @@ DIAGONAL_DFTB3 T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp index 9cda001e39..0fe2b00f9c 100644 --- a/tests/DFTB/regtest-scc/h2o.inp +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_atprop.inp b/tests/DFTB/regtest-scc/h2o_atprop.inp index a4b109dcaa..8512f9d578 100644 --- a/tests/DFTB/regtest-scc/h2o_atprop.inp +++ b/tests/DFTB/regtest-scc/h2o_atprop.inp @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_disp1.inp b/tests/DFTB/regtest-scc/h2o_disp1.inp index c61a595259..9d7d68c90a 100644 --- a/tests/DFTB/regtest-scc/h2o_disp1.inp +++ b/tests/DFTB/regtest-scc/h2o_disp1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE UFF UFF_FORCE_FIELD ../uff_table diff --git a/tests/DFTB/regtest-scc/h2o_disp2.inp b/tests/DFTB/regtest-scc/h2o_disp2.inp index e91fab9fcf..9f4be60f10 100644 --- a/tests/DFTB/regtest-scc/h2o_disp2.inp +++ b/tests/DFTB/regtest-scc/h2o_disp2.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -12,13 +12,13 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-scc/h2o_disp3.inp b/tests/DFTB/regtest-scc/h2o_disp3.inp index 07ffe2dfa1..d9514ddd82 100644 --- a/tests/DFTB/regtest-scc/h2o_disp3.inp +++ b/tests/DFTB/regtest-scc/h2o_disp3.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -12,13 +12,13 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER &END DFTB &END QS diff --git a/tests/DFTB/regtest-scc/h2o_emd.inp b/tests/DFTB/regtest-scc/h2o_emd.inp index 35a584f20d..c7e4ee86b2 100644 --- a/tests/DFTB/regtest-scc/h2o_emd.inp +++ b/tests/DFTB/regtest-scc/h2o_emd.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index cee70ebd8f..f9648ffd54 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp index ba94338c87..cf8a326deb 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -15,7 +15,7 @@ DISPERSION T &PARAMETER HB_SR_PARAM 4.0 - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp index 2edc375e95..bcfba76889 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -15,7 +15,7 @@ DISPERSION T &PARAMETER HB_SR_PARAM 3.56 - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_md.inp b/tests/DFTB/regtest-scc/h2o_md.inp index 6e77c68ed8..cb27cfb92a 100644 --- a/tests/DFTB/regtest-scc/h2o_md.inp +++ b/tests/DFTB/regtest-scc/h2o_md.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_rtp.inp b/tests/DFTB/regtest-scc/h2o_rtp.inp index 0dd5d5d370..a4d1415374 100644 --- a/tests/DFTB/regtest-scc/h2o_rtp.inp +++ b/tests/DFTB/regtest-scc/h2o_rtp.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl -#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl -#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl -#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl +#CPQA INCLUDE DFTB/scc/oo.spl +#CPQA INCLUDE DFTB/scc/oh.spl +#CPQA INCLUDE DFTB/scc/ho.spl +#CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index 0b6965828f..60a5aeb9b2 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -6,7 +6,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index 9ca1e4fcb1..0cc8409fd9 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QMMM/DFTB/regtest/epc_1.inp b/tests/QMMM/DFTB/regtest/epc_1.inp index 8344e29b60..3d5a69f81d 100644 --- a/tests/QMMM/DFTB/regtest/epc_1.inp +++ b/tests/QMMM/DFTB/regtest/epc_1.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/epc_2.inp b/tests/QMMM/DFTB/regtest/epc_2.inp index 19e2ad5213..9616a42341 100644 --- a/tests/QMMM/DFTB/regtest/epc_2.inp +++ b/tests/QMMM/DFTB/regtest/epc_2.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/epc_3.inp b/tests/QMMM/DFTB/regtest/epc_3.inp index bcee50cc5a..be83884ded 100644 --- a/tests/QMMM/DFTB/regtest/epc_3.inp +++ b/tests/QMMM/DFTB/regtest/epc_3.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/epc_4.inp b/tests/QMMM/DFTB/regtest/epc_4.inp index 615ed71f16..1b91faeb1a 100644 --- a/tests/QMMM/DFTB/regtest/epc_4.inp +++ b/tests/QMMM/DFTB/regtest/epc_4.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/fdeb_1.inp b/tests/QMMM/DFTB/regtest/fdeb_1.inp index 4044358724..88213efb56 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_1.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_1.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_2.inp b/tests/QMMM/DFTB/regtest/fdeb_2.inp index 7b3437f7b1..3e9afa6f79 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_2.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_2.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_3.inp b/tests/QMMM/DFTB/regtest/fdeb_3.inp index d39194bd99..8b1a168c98 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_3.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_3.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_4.inp b/tests/QMMM/DFTB/regtest/fdeb_4.inp index 45a411d2c4..6f1ef3423b 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_4.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_4.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_5.inp b/tests/QMMM/DFTB/regtest/fdeb_5.inp index 8e5e7fe610..18deaff5b9 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_5.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_5.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_6.inp b/tests/QMMM/DFTB/regtest/fdeb_6.inp index 7a85b29b41..07b65cfdc9 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_6.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_6.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/fdeb_7.inp b/tests/QMMM/DFTB/regtest/fdeb_7.inp index 177fef1cd3..c5a31319b1 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_7.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_7.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END diff --git a/tests/QMMM/DFTB/regtest/wdim_nonscc.inp b/tests/QMMM/DFTB/regtest/wdim_nonscc.inp index 6f0154cec1..46ba69ee6f 100644 --- a/tests/QMMM/DFTB/regtest/wdim_nonscc.inp +++ b/tests/QMMM/DFTB/regtest/wdim_nonscc.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/wdim_scc.inp b/tests/QMMM/DFTB/regtest/wdim_scc.inp index bfcce550b6..bd051a3f59 100644 --- a/tests/QMMM/DFTB/regtest/wdim_scc.inp +++ b/tests/QMMM/DFTB/regtest/wdim_scc.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp b/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp index 9ceb27850b..3ca619c78b 100644 --- a/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp +++ b/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/nonscc + PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/QMMM/DFTB/regtest/wdimmc_scc.inp b/tests/QMMM/DFTB/regtest/wdimmc_scc.inp index 5b7d311786..9bad5da610 100644 --- a/tests/QMMM/DFTB/regtest/wdimmc_scc.inp +++ b/tests/QMMM/DFTB/regtest/wdimmc_scc.inp @@ -8,7 +8,7 @@ DO_EWALD F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/QS/C.inp b/tests/QS/C.inp index a74882bd27..e4ddfc0af0 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 NGRIDS 1 diff --git a/tests/QS/benchmark/H2O-1024.inp b/tests/QS/benchmark/H2O-1024.inp index 1a46894f75..025bf1f2c6 100644 --- a/tests/QS/benchmark/H2O-1024.inp +++ b/tests/QS/benchmark/H2O-1024.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-128.inp b/tests/QS/benchmark/H2O-128.inp index 59bd3cc58c..c753cb49d7 100644 --- a/tests/QS/benchmark/H2O-128.inp +++ b/tests/QS/benchmark/H2O-128.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-2048.inp b/tests/QS/benchmark/H2O-2048.inp index 95971e3b8b..29883efb7e 100644 --- a/tests/QS/benchmark/H2O-2048.inp +++ b/tests/QS/benchmark/H2O-2048.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-256.inp b/tests/QS/benchmark/H2O-256.inp index f7c7e1b777..a853a670cb 100644 --- a/tests/QS/benchmark/H2O-256.inp +++ b/tests/QS/benchmark/H2O-256.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-32.inp b/tests/QS/benchmark/H2O-32.inp index b5e82a3dd2..8d7cf7f721 100644 --- a/tests/QS/benchmark/H2O-32.inp +++ b/tests/QS/benchmark/H2O-32.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-4096.inp b/tests/QS/benchmark/H2O-4096.inp index 5300857a49..37a9ad6da2 100644 --- a/tests/QS/benchmark/H2O-4096.inp +++ b/tests/QS/benchmark/H2O-4096.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-512.inp b/tests/QS/benchmark/H2O-512.inp index e130ecb1eb..1dbc141f71 100644 --- a/tests/QS/benchmark/H2O-512.inp +++ b/tests/QS/benchmark/H2O-512.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-64.inp b/tests/QS/benchmark/H2O-64.inp index 252f1fa513..e883966819 100644 --- a/tests/QS/benchmark/H2O-64.inp +++ b/tests/QS/benchmark/H2O-64.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark/H2O-8192.inp b/tests/QS/benchmark/H2O-8192.inp index 112deaaf39..35154d7afa 100644 --- a/tests/QS/benchmark/H2O-8192.inp +++ b/tests/QS/benchmark/H2O-8192.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 diff --git a/tests/QS/benchmark_DM_LS/H2O-dft-ls.inp b/tests/QS/benchmark_DM_LS/H2O-dft-ls.inp index 8515e2e533..2e5b21d5a6 100644 --- a/tests/QS/benchmark_DM_LS/H2O-dft-ls.inp +++ b/tests/QS/benchmark_DM_LS/H2O-dft-ls.inp @@ -4,8 +4,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &PRINT &MULLIKEN OFF &END MULLIKEN diff --git a/tests/QS/benchmark_DM_LS/TiO2.inp b/tests/QS/benchmark_DM_LS/TiO2.inp index ae6e3ffa78..220e129760 100644 --- a/tests/QS/benchmark_DM_LS/TiO2.inp +++ b/tests/QS/benchmark_DM_LS/TiO2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &PRINT &MULLIKEN OFF &END MULLIKEN diff --git a/tests/QS/benchmark_DM_LS/amorph.inp b/tests/QS/benchmark_DM_LS/amorph.inp index b706737c8b..73bc06a6e4 100644 --- a/tests/QS/benchmark_DM_LS/amorph.inp +++ b/tests/QS/benchmark_DM_LS/amorph.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &PRINT &MULLIKEN OFF &END MULLIKEN diff --git a/tests/QS/benchmark_diag/nm211_elpa_bench.inp b/tests/QS/benchmark_diag/nm211_elpa_bench.inp index da05f2096b..0b67d299f9 100644 --- a/tests/QS/benchmark_diag/nm211_elpa_bench.inp +++ b/tests/QS/benchmark_diag/nm211_elpa_bench.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/SL12X12_4L_AR/NM211_VV10_BENCH @SET INPDIR /scratch/daint/mmi/SL12X12_4L_AR -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm211_elpa_bench @SET RESFILE nm211_elpa_first100i @SET XYZ ${INPDIR}/nm_211.xyz @@ -96,8 +94,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -154,7 +152,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL &END VDW_POTENTIAL &END XC diff --git a/tests/QS/benchmark_diag/nm211_pbed3_bench.inp b/tests/QS/benchmark_diag/nm211_pbed3_bench.inp index bee3e1cad8..b5bb7a8a1c 100644 --- a/tests/QS/benchmark_diag/nm211_pbed3_bench.inp +++ b/tests/QS/benchmark_diag/nm211_pbed3_bench.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM211_PBED3 @SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014 -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm211_pbed3_el_chd @SET RESFILE nm211_pbed3_p @SET XYZ ${INPDIR}/nm211_pbed3_opt.xyz @@ -103,8 +101,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS ${NG} @@ -161,7 +159,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 @@ -170,7 +168,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ${DPATH}/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. diff --git a/tests/QS/benchmark_diag/nm221_pbed3_bench.inp b/tests/QS/benchmark_diag/nm221_pbed3_bench.inp index 4b36ef1a3c..68b13e6913 100644 --- a/tests/QS/benchmark_diag/nm221_pbed3_bench.inp +++ b/tests/QS/benchmark_diag/nm221_pbed3_bench.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM221_PBED3 @SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014 -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm221_pbed3_el_chd @SET RESFILE nm221_pbed3_p @SET XYZ ${INPDIR}/nm221_pbed3_opt.xyz @@ -56,8 +54,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS ${NG} @@ -114,7 +112,7 @@ &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 @@ -123,7 +121,7 @@ TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ${DPATH}/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. diff --git a/tests/QS/benchmark_diag/nm321_pbed3_bench.inp b/tests/QS/benchmark_diag/nm321_pbed3_bench.inp index 1fc87f82c4..1e60b33570 100644 --- a/tests/QS/benchmark_diag/nm321_pbed3_bench.inp +++ b/tests/QS/benchmark_diag/nm321_pbed3_bench.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM321_PBED3 @SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014 -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm321_pbed3_el_chd @SET RESFILE nm321_pbed3_p @SET XYZ ${INPDIR}/nm321_pbed3_opt.xyz @@ -57,8 +55,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS ${NG} @@ -115,7 +113,7 @@ &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 @@ -124,7 +122,7 @@ TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ${DPATH}/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. diff --git a/tests/QS/benchmark_diag/nm_pbed3_bench.inp b/tests/QS/benchmark_diag/nm_pbed3_bench.inp index 8ec5d2ee7f..0e69f0d93c 100644 --- a/tests/QS/benchmark_diag/nm_pbed3_bench.inp +++ b/tests/QS/benchmark_diag/nm_pbed3_bench.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM_PBED3 @SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014 -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm_pbed3_el_chd @SET RESFILE nm_pbed3_p @SET XYZ ${INPDIR}/nm_pbed3_opt.xyz @@ -103,8 +101,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS ${NG} @@ -161,7 +159,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 @@ -170,7 +168,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ${DPATH}/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. diff --git a/tests/QS/benchmark_diag/nm_pbed3_gop.inp b/tests/QS/benchmark_diag/nm_pbed3_gop.inp index 0dd74d02cf..d772dc3bb5 100644 --- a/tests/QS/benchmark_diag/nm_pbed3_gop.inp +++ b/tests/QS/benchmark_diag/nm_pbed3_gop.inp @@ -1,7 +1,5 @@ -@SET DPATH /users/mmi @SET WRKDIR /scratch/daint/mmi/SL12X12_4L_AR/NM_PBED3 @SET INPDIR /scratch/daint/mmi/SL12X12_4L_AR -##@SET DPATH /home/pci/marcella/data @SET PROJECT nm_pbed3_gop @SET RESFILE nm_pbed3_gop @SET XYZ ${INPDIR}/nm_pbed3_init.xyz @@ -99,8 +97,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID NGRIDS ${NG} @@ -157,7 +155,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &NON_LOCAL TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 @@ -166,7 +164,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ${DPATH}/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. diff --git a/tests/QS/benchmark_ot_ls/H2O-1024.inp b/tests/QS/benchmark_ot_ls/H2O-1024.inp index 28b38d0683..8238563a1a 100644 --- a/tests/QS/benchmark_ot_ls/H2O-1024.inp +++ b/tests/QS/benchmark_ot_ls/H2O-1024.inp @@ -1,7 +1,7 @@ @SET BASIS_SET DZVP-GTH @SET PROJECT H2O-1024 -@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS -@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL +@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS +@SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 diff --git a/tests/QS/benchmark_ot_ls/H2O-256.inp b/tests/QS/benchmark_ot_ls/H2O-256.inp index 4083ab9fca..155bb64c84 100644 --- a/tests/QS/benchmark_ot_ls/H2O-256.inp +++ b/tests/QS/benchmark_ot_ls/H2O-256.inp @@ -1,7 +1,7 @@ @SET BASIS_SET DZVP-GTH @SET PROJECT H2O-256 -@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS -@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL +@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS +@SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 diff --git a/tests/QS/benchmark_ot_ls/H2O-4096.inp b/tests/QS/benchmark_ot_ls/H2O-4096.inp index d7b43341c3..ad799cce95 100644 --- a/tests/QS/benchmark_ot_ls/H2O-4096.inp +++ b/tests/QS/benchmark_ot_ls/H2O-4096.inp @@ -1,7 +1,7 @@ @SET BASIS_SET DZVP-GTH @SET PROJECT H2O-4096 -@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS -@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL +@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS +@SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 diff --git a/tests/QS/benchmark_ot_ls/H2O-65536.inp b/tests/QS/benchmark_ot_ls/H2O-65536.inp index fd9b373873..d7cfe55fec 100644 --- a/tests/QS/benchmark_ot_ls/H2O-65536.inp +++ b/tests/QS/benchmark_ot_ls/H2O-65536.inp @@ -1,7 +1,7 @@ @SET BASIS_SET DZVP-GTH @SET PROJECT H2O-65536 -@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS -@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL +@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS +@SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 diff --git a/tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp b/tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp index 384b671817..6b5536ecf8 100644 --- a/tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp +++ b/tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp @@ -4,8 +4,8 @@ CHARGE 0 LSD MULTIPLICITY 6 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME restart_gga.wfn &MGRID CUTOFF 300 @@ -60,7 +60,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 13000 diff --git a/tests/QS/benchmark_rubri/rubredoxin_gga.inp b/tests/QS/benchmark_rubri/rubredoxin_gga.inp index 12731acad1..a30dcc9f03 100644 --- a/tests/QS/benchmark_rubri/rubredoxin_gga.inp +++ b/tests/QS/benchmark_rubri/rubredoxin_gga.inp @@ -4,8 +4,8 @@ CHARGE 0 LSD MULTIPLICITY 6 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL ! WFN_RESTART_FILE_NAME restart_gga.wfn &MGRID CUTOFF 300 @@ -61,7 +61,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 13000 diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp index f278a061bb..69dd90b7ba 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp index 8d62a2f76a..6e7d32f9a3 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp index e688cb6734..2c617fa361 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp index 711d0b5664..f4a464e5ec 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-1/H2O-admm-emd.inp b/tests/QS/regtest-admm-1/H2O-admm-emd.inp index 15ce01dd06..6d8330ddf8 100644 --- a/tests/QS/regtest-admm-1/H2O-admm-emd.inp +++ b/tests/QS/regtest-admm-1/H2O-admm-emd.inp @@ -14,9 +14,9 @@ EPS_ITER 1.0E-2 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp index 4bef8f09cd..71ad063e00 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp index f004a2cc34..b92558e207 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp index 5c89443ec6..8c562599cc 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp index 4f06c6c8b3..3f0fa65dd4 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp index 461569b169..10f4106ecc 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp index 3296d5d18a..1376b2fa10 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp index cdd3ef6258..f004060e11 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp index 7ae04e2645..63b3b5479f 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp index c1909cd980..941e350718 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp index 2815929167..c853ec4103 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp index c49f5e281a..2cd75ce4e5 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp index 71b8d8ec01..345363ac79 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp index 0efb0a10ed..a0f20848d5 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp index 6bd775f6ad..9b2f901d94 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp index cf3b64497e..405e9e2b82 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp index a2946dce3d..5d170926c4 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp index 7cf21268ba..1101370ecc 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp index 65d0351e39..cfdd11b5d5 100644 --- a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-admm-4/MD-1.inp b/tests/QS/regtest-admm-4/MD-1.inp index 2ff1a18974..283c1c0fac 100644 --- a/tests/QS/regtest-admm-4/MD-1.inp +++ b/tests/QS/regtest-admm-4/MD-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-4/MD-2_OT.inp b/tests/QS/regtest-admm-4/MD-2_OT.inp index 61deffa6d1..c722c59514 100644 --- a/tests/QS/regtest-admm-4/MD-2_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_OT.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-4/MD-2_no_OT.inp b/tests/QS/regtest-admm-4/MD-2_no_OT.inp index 221c703681..f840b45e6c 100644 --- a/tests/QS/regtest-admm-4/MD-2_no_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_no_OT.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp index b5badd2868..a08ecabdbc 100644 --- a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp index d649262bff..b0b7e379e8 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp index 7b343ec88f..d6d3ab98c1 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp index 1107550b86..e432a8bc10 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp index 2e3372ecea..42c85d937f 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp index a5569d3bae..62ac93435d 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp index b4d2cfe384..223a6f6ade 100644 --- a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp index 4e96579716..19fbddc516 100644 --- a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp +++ b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 0.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp index d475f1bfe9..a77051e16a 100644 --- a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp +++ b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -46,7 +46,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 0.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp b/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp index 632687888b..470a08085b 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp b/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp index ec67380d9c..5bc7834c92 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp @@ -4,9 +4,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMS.inp b/tests/QS/regtest-admm-qps/H2O-ADMMS.inp index 8d7493bd63..079439673d 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMS.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMS.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp b/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp index 334b7166e2..baff1ade16 100644 --- a/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp +++ b/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp @@ -4,9 +4,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 &MGRID diff --git a/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp b/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp index e90562d76d..d8f68c6203 100644 --- a/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp +++ b/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 &MGRID diff --git a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp index 50c0dbdc38..0c33c4db23 100644 --- a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-all-electron/H2O-xrd.inp b/tests/QS/regtest-all-electron/H2O-xrd.inp index 0399633126..d507afcf37 100644 --- a/tests/QS/regtest-all-electron/H2O-xrd.inp +++ b/tests/QS/regtest-all-electron/H2O-xrd.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp index e7e9bd3ff8..dfa314395c 100644 --- a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp @@ -8,8 +8,8 @@ &DFT UKS MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-almo-1/almo-d.inp b/tests/QS/regtest-almo-1/almo-d.inp index e6cf1ebb43..f6b1b70937 100644 --- a/tests/QS/regtest-almo-1/almo-d.inp +++ b/tests/QS/regtest-almo-1/almo-d.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-1/almo-guess.inp b/tests/QS/regtest-almo-1/almo-guess.inp index f9b2377703..77449344d8 100644 --- a/tests/QS/regtest-almo-1/almo-guess.inp +++ b/tests/QS/regtest-almo-1/almo-guess.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-1/almo-scf.inp b/tests/QS/regtest-almo-1/almo-scf.inp index aba974a2fa..7b1613737e 100644 --- a/tests/QS/regtest-almo-1/almo-scf.inp +++ b/tests/QS/regtest-almo-1/almo-scf.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-1/almo-x.inp b/tests/QS/regtest-almo-1/almo-x.inp index 2d2ab99745..c60304875f 100644 --- a/tests/QS/regtest-almo-1/almo-x.inp +++ b/tests/QS/regtest-almo-1/almo-x.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-2/FH-chain.inp b/tests/QS/regtest-almo-2/FH-chain.inp index 1209fccfbe..e70dd05ca2 100644 --- a/tests/QS/regtest-almo-2/FH-chain.inp +++ b/tests/QS/regtest-almo-2/FH-chain.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-2/LiF.inp b/tests/QS/regtest-almo-2/LiF.inp index 22abcec4d5..9c5e15c3a3 100644 --- a/tests/QS/regtest-almo-2/LiF.inp +++ b/tests/QS/regtest-almo-2/LiF.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-2/almo-fullx.inp b/tests/QS/regtest-almo-2/almo-fullx.inp index dcaf4fbdfc..3eea4e6522 100644 --- a/tests/QS/regtest-almo-2/almo-fullx.inp +++ b/tests/QS/regtest-almo-2/almo-fullx.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-2/almo-no-deloc.inp b/tests/QS/regtest-almo-2/almo-no-deloc.inp index c9eaac9dbf..902d75b5eb 100644 --- a/tests/QS/regtest-almo-2/almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/almo-no-deloc.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 diff --git a/tests/QS/regtest-almo-2/ion-pair.inp b/tests/QS/regtest-almo-2/ion-pair.inp index eedb60b2f0..2dbaf11621 100644 --- a/tests/QS/regtest-almo-2/ion-pair.inp +++ b/tests/QS/regtest-almo-2/ion-pair.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS ALMO_SCF T diff --git a/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp b/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp index bf8b257152..bdcfe1b76c 100644 --- a/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp +++ b/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD &MGRID diff --git a/tests/QS/regtest-bs/cu2cl6_m1_std.inp b/tests/QS/regtest-bs/cu2cl6_m1_std.inp index 3e739612e5..59cdc6e390 100644 --- a/tests/QS/regtest-bs/cu2cl6_m1_std.inp +++ b/tests/QS/regtest-bs/cu2cl6_m1_std.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD &MGRID diff --git a/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp b/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp index e93697f305..b3f6d20293 100644 --- a/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp +++ b/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD MULTIPLICITY 3 diff --git a/tests/QS/regtest-bs/cu2cl6_m3_std.inp b/tests/QS/regtest-bs/cu2cl6_m3_std.inp index 8614439e8e..d3c6e13e0f 100644 --- a/tests/QS/regtest-bs/cu2cl6_m3_std.inp +++ b/tests/QS/regtest-bs/cu2cl6_m3_std.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD MULTIPLICITY 3 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 5559917d7c..62df933162 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID 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 29445bf096..ccc9d99188 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID 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 4b89964340..80a0202ffc 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 83a320e365..6d54164ef2 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp index b219d890ca..07a735c3af 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp index a1d0950d8d..06afaa2c64 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID diff --git a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-force-env.inc b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-force-env.inc index 36abae3aab..4499c6467e 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-force-env.inc +++ b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-force-env.inc @@ -15,8 +15,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 CUTOFF 50 diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp index 21106d8835..bb8cf3524a 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp index 1da3459c13..d00491fa6f 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 10 diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp index 207001b636..78bfb6f51d 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 10 diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp index 4419e966e2..fed1a95d7d 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp index bf54eb7b3c..f41713eb43 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 @@ -27,7 +27,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &PRINT_DFTD &END diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp index 6357fab1e7..e1fce4cc90 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 10 @@ -27,7 +27,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM T &END PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp index c3e05dc06e..e3b7d146a4 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 10 @@ -32,7 +32,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM T R_CUTOFF 7. diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon01.inp b/tests/QS/regtest-dft-vdw-corr-2/argon01.inp index 8d92322f50..794d263aa4 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon01.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon01.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -33,7 +33,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 100 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon02.inp b/tests/QS/regtest-dft-vdw-corr-2/argon02.inp index 06cc9e4e7d..09e7ab1d68 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon02.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon02.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -32,7 +32,7 @@ &NON_LOCAL TYPE LMKLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 100 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon03.inp b/tests/QS/regtest-dft-vdw-corr-2/argon03.inp index 6d965a405c..d10217c1b9 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon03.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon03.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -33,7 +33,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat &END NON_LOCAL &END vdW_POTENTIAL &END XC diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon04.inp b/tests/QS/regtest-dft-vdw-corr-2/argon04.inp index 4d8bebff65..1b748a6ea5 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon04.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon04.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -33,7 +33,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 100 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp index 59c1d45654..711c7a81cf 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -37,7 +37,7 @@ CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat VERBOSE_OUTPUT REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp index f93b0be91d..8f9cee1590 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp @@ -38,8 +38,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -61,7 +61,7 @@ CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. EPS_CN 0.01 diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp index 1b1939f11b..308c12df61 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -37,7 +37,7 @@ CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat VERBOSE_OUTPUT REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp index 1d378dd021..4ed0d2def5 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 @@ -27,7 +27,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat D3_SCALING 1.0e0 1.139e0 1.683e0 CALCULATE_C9_TERM T R_CUTOFF 20.e0 diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp index eba0e822ea..7e5ddd5896 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp @@ -12,8 +12,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 3 CUTOFF 240 @@ -33,7 +33,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp index b270af4e3f..50f45efd10 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp @@ -38,8 +38,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -59,7 +59,7 @@ &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM .FALSE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. EPS_CN 0.01 diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp index 2fc7167ade..971dc25173 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp @@ -38,8 +38,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -59,7 +59,7 @@ &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. EPS_CN 0.01 diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp index 1eb2ee1a8c..75020761a2 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -35,7 +35,7 @@ &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. EPS_CN 0.01 diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp index fe74b70389..e8bfc7f705 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -36,7 +36,7 @@ TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat VERBOSE_OUTPUT REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp index 39badc1237..db4f8f7dae 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 @@ -26,7 +26,7 @@ &VDW_POTENTIAL &NON_LOCAL TYPE LMKLL - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat &END NON_LOCAL &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp index 7d5a3ca874..aba6256c44 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -33,7 +33,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp index bc00df22af..4e767b05b6 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -31,7 +31,7 @@ DISPERSION_FUNCTIONAL NON_LOCAL &NON_LOCAL TYPE LMKLL - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp index a2544b639d..e7e61c5b83 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp @@ -15,8 +15,8 @@ &END PRINT STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 180 &END MGRID @@ -42,7 +42,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp index a6cd7a85bd..79c43e94db 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp @@ -7,8 +7,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 180 &END MGRID @@ -34,7 +34,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp index 1f00199c7c..58a02c9c92 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp @@ -7,8 +7,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -34,7 +34,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp index 1ef9015121..6363781ecb 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp @@ -7,8 +7,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -34,7 +34,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp index c61d2e207b..033f8c8cd8 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp @@ -7,8 +7,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 180 &END MGRID @@ -32,7 +32,7 @@ TYPE RVV10 PARAMETERS 6.3 0.0093 VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp index 8a34ce25f6..2c15ad3f99 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp @@ -7,8 +7,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 180 &END MGRID @@ -32,7 +32,7 @@ TYPE RVV10 PARAMETERS 6.3 0.0093 VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp index 6606c69872..257b4ab701 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp @@ -8,8 +8,8 @@ &DFT LSD CHARGE 1 - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -35,7 +35,7 @@ &NON_LOCAL TYPE DRSLL VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp index b09808ddd7..eca784bcd0 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 @@ -27,7 +27,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &PRINT_DFTD &END diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp index 5428a1d535..a578041408 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 @@ -27,7 +27,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat D3BJ_SCALING 1.0e0 0.4298e0 2.6996e0 4.2359e0 CALCULATE_C9_TERM T R_CUTOFF 20.e0 diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp index ad5a4b6ca6..812bd26036 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -36,7 +36,7 @@ TYPE DFTD3(BJ) CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat VERBOSE_OUTPUT REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp index 44a7e2e743..a1853d8f86 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp @@ -38,8 +38,8 @@ METHOD QS STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -61,7 +61,7 @@ CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 8. EPS_CN 0.01 diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp index 643d0a3dbd..45f647f915 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp index c8eff5d8a3..5635a42204 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp index 64f7f008d0..85c1bb39a9 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp index 3db8cb219c..f079b0532d 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp index 39604ec555..f711235b1f 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp index 0577a4f8fc..534520b0c7 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp index e6386cd40e..8d2d6dc83b 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp index 841ccd4fe9..64ece23d2f 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp index 346d790ca4..d0183a8c85 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp index 9e6e054c13..ba324a1d36 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp index 214c78c3bd..4f899c0393 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp index 8d046458c4..3938ce0d1d 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp index 3cd9b71c08..544f6d2e8b 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp index 570e33b80e..bc18e0ff91 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp index 85e81e5e94..6c0787abd2 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp index 218312b0e6..f2ce23cd5e 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp index edfca84ffe..4b8ee3a0fc 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp index 643b0b2941..b64a0cae3e 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp index 1a918639f6..673f7aad11 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp index 08b770ac5c..2f3e3acf37 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp index 4e933a1610..2c7ed34092 100644 --- a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp index f04ed5e6d1..aeeda4b695 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp index 2e32bf6df7..c25961ec8d 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp index 9b9c790e14..b292e633f2 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp index 735b8efdb5..d0a503412e 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp index 027d09340a..731fcd477d 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp @@ -7,8 +7,8 @@ &END METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp index 6dfc51b451..45098ddc50 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp index 390af11c21..4d6234a38f 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp index 5ec540d6c6..7a93f0fd79 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp index f5f5a3b8a0..7f6d533335 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &QS LS_SCF &DISTRIBUTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp index 5cefe449ca..6f712a4e24 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp index 430923631d..499b5d651f 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp index 9354c4aba1..e44e850d23 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp index fc2b05de2b..fb028f4c2b 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp index dfa4aa3794..5f42242895 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp index 52880a4133..657aef071e 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp @@ -10,8 +10,8 @@ METHOD Quickstep &DFT ! LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &PRINT &E_DENSITY_CUBE &END diff --git a/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp index 98a79c3461..3229631985 100644 --- a/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp index ffa769fc43..23e4cd995d 100644 --- a/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp @@ -8,8 +8,8 @@ CHARGE 0 MULTIPLICITY 2 UKS - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp index 0886444b35..b112d96b49 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp index ed85a31c61..0956954d35 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 25 diff --git a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp index 5295b01a7a..cff5cf5816 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp index 8060a48595..87c26e32ac 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp index 03ef8558e1..84eb8ec71f 100644 --- a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp +++ b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 50 diff --git a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp index ee39239738..d5be2d69eb 100644 --- a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp +++ b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -62,7 +62,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 - PARAMETER_FILE_NAME ../../../data/dftd3.dat + PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL B2PLYP &END PAIR_POTENTIAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-epr-1/NO2-EPR-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-1.inp index e8baca875a..612358ae9f 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-2.inp b/tests/QS/regtest-epr-1/NO2-EPR-2.inp index ce34a6a22b..e307d6b34e 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-3.inp b/tests/QS/regtest-epr-1/NO2-EPR-3.inp index b90cc36181..75bbf38630 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-3.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 150 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 589ab55b13..26930e25a0 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-1.inp b/tests/QS/regtest-epr-2/NO2-EPR-1.inp index cc8e88a015..3ab6877691 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-2.inp b/tests/QS/regtest-epr-2/NO2-EPR-2.inp index 73a992e5a2..4ed3c64769 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-3.inp b/tests/QS/regtest-epr-2/NO2-EPR-3.inp index 8e8c5e5ba6..34867aa919 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-3.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index e54ddf049f..9de1385931 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -10,8 +10,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &XC &XC_FUNCTIONAL PADE &END diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index d74b3040b8..53664ba0bb 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp index 8d8bd09875..85333eb56b 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex.inp b/tests/QS/regtest-gapw-1/CO_xastpflex.inp index 52276d6f57..d23a99ef20 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp index d7e8aff0e1..5f62c240aa 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp index 26c8c62976..eb45826c2e 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 95b1cbde5a..45ba577087 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp index 0beaf7e9f0..0d6a0fbd66 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO_xastphh-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp index abef65bfe7..3712889aab 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp index b67ee9e446..8d7e2fca3f 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp @@ -14,8 +14,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME c8_broy_gapw_all-RESTART.wfn LSD &MGRID diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp index 13d1e1244c..7ff5f468c3 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp index a875458c26..1a7f12c9fd 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp @@ -14,8 +14,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME c8_pmix_gapw_all-RESTART.wfn LSD &MGRID diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 76aae4c1ae..03b6f6a411 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -7,8 +7,8 @@ &DFT ROKS MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 208f944e9f..ae8612185a 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -4,8 +4,8 @@ &DFT LSD CHARGE +1 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2-pbe.restart &MGRID CUTOFF 250 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 4514655979..4f59a324e4 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -3,8 +3,8 @@ &DFT LSD CHARGE +1 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 9a1049b915..f1d6c2c8c0 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -7,8 +7,8 @@ &DFT ROKS MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index 227438d097..f192ce6115 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -25,8 +25,8 @@ &DFT ROKS MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index 5acc66f3a8..b52d81b9ab 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -9,8 +9,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &XC &XC_FUNCTIONAL &BECKE88 diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index ccc7481f66..f60bfd439b 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index 9cb786db8c..f9a18d737a 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp index ca6e63d7ae..b157d06b16 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp index 3ccb8c4bdc..59bde53197 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp index e2c7c78061..21d4d7aa10 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index 171d22844f..f10b764272 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -9,8 +9,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &XC &XC_FUNCTIONAL PADE &END diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index cfc68883c8..8b132844d4 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp index 240361331f..ec1c5f5401 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp index e16153793d..31218dd3e2 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp @@ -11,8 +11,8 @@ &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME CO-RESTART &XC &XC_FUNCTIONAL PADE diff --git a/tests/QS/regtest-gapw-4/Fe.inp b/tests/QS/regtest-gapw-4/Fe.inp index 57cf18ede4..1003ce5736 100644 --- a/tests/QS/regtest-gapw-4/Fe.inp +++ b/tests/QS/regtest-gapw-4/Fe.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp index ecdecf666e..9d3174e55e 100644 --- a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp index dbb9f5a8e8..6c2e077f5e 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 CUTOFF 280 diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp index 2fa94ff998..df4d5ab9c8 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 CUTOFF 280 diff --git a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp index 9599d9467b..c1d15c1156 100644 --- a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 280 diff --git a/tests/QS/regtest-gapw-4/H2O_gpw.inp b/tests/QS/regtest-gapw-4/H2O_gpw.inp index aa9bfdb0b3..06935f1375 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 CUTOFF 280 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 8ce93db33b..886421f943 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 CUTOFF 280 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 797251695c..6eefc32479 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 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 8e62248f59..bec9469e61 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 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 45fa65ec60..dc980fc266 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gapw-4/Ne-BP.inp b/tests/QS/regtest-gapw-4/Ne-BP.inp index 3f7bb72056..d2a52064b7 100644 --- a/tests/QS/regtest-gapw-4/Ne-BP.inp +++ b/tests/QS/regtest-gapw-4/Ne-BP.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gapw/Be_GAPW.inp b/tests/QS/regtest-gapw/Be_GAPW.inp index 934a8e2c75..1d70bb57a3 100644 --- a/tests/QS/regtest-gapw/Be_GAPW.inp +++ b/tests/QS/regtest-gapw/Be_GAPW.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 5 diff --git a/tests/QS/regtest-gapw/H-gapw-all.inp b/tests/QS/regtest-gapw/H-gapw-all.inp index f2848c11ad..6acc69adde 100644 --- a/tests/QS/regtest-gapw/H-gapw-all.inp +++ b/tests/QS/regtest-gapw/H-gapw-all.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all.inp b/tests/QS/regtest-gapw/H2O-gapw-all.inp index 13c5382fb2..72ff5c3282 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 NGRIDS 1 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 51c8ab777a..eada4ac745 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp index 83d3fb39ed..80d6084d0b 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn &MGRID CUTOFF 150 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 373787316c..d1315144bc 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn &MGRID CUTOFF 150 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 c450e6af35..9b095616b1 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 @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME gapw_all_pade_no-RESTART.wfn &MGRID CUTOFF 150 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 fbb1871e25..0c0f9810e0 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME gapw_all_pade_no-RESTART.wfn &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp index 9bf6f1731d..d62787b6db 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp index 9d13dfe805..521b159bd4 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index a74c409752..c348672509 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp index e861e43087..6c1dab10a1 100644 --- a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp index e0b39cbd88..e5cb5c7875 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop.inp b/tests/QS/regtest-gapw/H2S-gapw-gop.inp index 7b3d3388d7..3e5c0cfeae 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gapw/H2S-gapw-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-ot.inp index aaed7052a3..65e4c8ced3 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-ot.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index 77c7082cb9..b21342cad9 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index 266b0dbb30..aa3b3ec630 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index 2883cdf373..c86cd449af 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME RESTART CHARGE +1 LSD diff --git a/tests/QS/regtest-gapw/He2-all.inp b/tests/QS/regtest-gapw/He2-all.inp index 20a3b1f037..ec0c6d51d5 100644 --- a/tests/QS/regtest-gapw/He2-all.inp +++ b/tests/QS/regtest-gapw/He2-all.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-gapw/Na_atom.inp b/tests/QS/regtest-gapw/Na_atom.inp index c07f6dd1b6..b9d469d609 100644 --- a/tests/QS/regtest-gapw/Na_atom.inp +++ b/tests/QS/regtest-gapw/Na_atom.inp @@ -3,8 +3,8 @@ &DFT CHARGE 0 LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID 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 8c97ae6a01..c9d18e0363 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 NGRIDS 1 diff --git a/tests/QS/regtest-gapw/h2o_dist.inp b/tests/QS/regtest-gapw/h2o_dist.inp index 5984626bcc..78b8a70b45 100644 --- a/tests/QS/regtest-gapw/h2o_dist.inp +++ b/tests/QS/regtest-gapw/h2o_dist.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 ! first grid, leave it up to cp2k to distribute or not diff --git a/tests/QS/regtest-gapw/xrd.inp b/tests/QS/regtest-gapw/xrd.inp index d48ee11e18..fbefcc03c2 100644 --- a/tests/QS/regtest-gapw/xrd.inp +++ b/tests/QS/regtest-gapw/xrd.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index 07e4bbd107..aa96bd20ce 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index 60f61b8c4e..26a093f472 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-12.inp b/tests/QS/regtest-gpw-1/Ar-12.inp index 949507cf6d..412ad07bdd 100644 --- a/tests/QS/regtest-gpw-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-1/Ar-12.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-13.inp b/tests/QS/regtest-gpw-1/Ar-13.inp index 9e157ce100..1eddcb7d0e 100644 --- a/tests/QS/regtest-gpw-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-1/Ar-13.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index c05c1ef937..8bf2c2c637 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gpw-1/Ar-3.inp b/tests/QS/regtest-gpw-1/Ar-3.inp index e78ac918f3..0889fe7d76 100644 --- a/tests/QS/regtest-gpw-1/Ar-3.inp +++ b/tests/QS/regtest-gpw-1/Ar-3.inp @@ -4,7 +4,7 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET_TEST - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME Ar-2-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index 30365b01c7..ed2aec3840 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 1cf4ee5a62..5cb688d969 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index 8d6939769f..091bb653e0 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index 584496d216..1fc9d80c6f 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index f04ef87043..e39ab14b2d 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index 8c04337cc5..1d7f412c0e 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar-fine-1.inp b/tests/QS/regtest-gpw-1/Ar-fine-1.inp index 4b2c96cff3..7f25e901d2 100644 --- a/tests/QS/regtest-gpw-1/Ar-fine-1.inp +++ b/tests/QS/regtest-gpw-1/Ar-fine-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index 6cd6baf838..f9dc15d1d6 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 40 diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index 5f13fcbd4d..b8f948932a 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -10,8 +10,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 140 diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index 3e4b638441..5659e94af0 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 140 diff --git a/tests/QS/regtest-gpw-1/H2O-fixed.inp b/tests/QS/regtest-gpw-1/H2O-fixed.inp index 5303bc9333..94addf723c 100644 --- a/tests/QS/regtest-gpw-1/H2O-fixed.inp +++ b/tests/QS/regtest-gpw-1/H2O-fixed.inp @@ -31,8 +31,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index 20a4050f93..ade804346a 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -32,8 +32,8 @@ METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/H2O-none.inp b/tests/QS/regtest-gpw-1/H2O-none.inp index 6f02ff5985..a91535551f 100644 --- a/tests/QS/regtest-gpw-1/H2O-none.inp +++ b/tests/QS/regtest-gpw-1/H2O-none.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index a517796757..6693509cf4 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index 381e1ba862..3f1f6ab90a 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 160 &END MGRID diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 8b63490d75..2dc0a69158 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 140 diff --git a/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp b/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp index f3313ad4c4..52adbdd24d 100644 --- a/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp +++ b/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp b/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp index 84b209305f..153eb07736 100644 --- a/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp +++ b/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp index cb95a5feda..f92d51d213 100644 --- a/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp index cb95a5feda..f92d51d213 100644 --- a/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp index cb95a5feda..f92d51d213 100644 --- a/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 &END MGRID diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 30655a146d..33e4f81399 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/Ne_debug.inp b/tests/QS/regtest-gpw-1/Ne_debug.inp index 0005ea5f68..2a8291234d 100644 --- a/tests/QS/regtest-gpw-1/Ne_debug.inp +++ b/tests/QS/regtest-gpw-1/Ne_debug.inp @@ -16,8 +16,8 @@ METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 140 &END MGRID diff --git a/tests/QS/regtest-gpw-1/core_pp_1.inp b/tests/QS/regtest-gpw-1/core_pp_1.inp index 28b2ee3cf8..10db25e134 100644 --- a/tests/QS/regtest-gpw-1/core_pp_1.inp +++ b/tests/QS/regtest-gpw-1/core_pp_1.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/core_pp_2.inp b/tests/QS/regtest-gpw-1/core_pp_2.inp index 733617e687..103a544649 100644 --- a/tests/QS/regtest-gpw-1/core_pp_2.inp +++ b/tests/QS/regtest-gpw-1/core_pp_2.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-gpw-1/ghost_md.inp b/tests/QS/regtest-gpw-1/ghost_md.inp index 6d0c72b0fb..b027841c09 100644 --- a/tests/QS/regtest-gpw-1/ghost_md.inp +++ b/tests/QS/regtest-gpw-1/ghost_md.inp @@ -15,8 +15,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &SCF SCF_GUESS ATOMIC MAX_SCF 31 diff --git a/tests/QS/regtest-gpw-1/h2.t1.inp b/tests/QS/regtest-gpw-1/h2.t1.inp index 220993082d..f29805cf18 100644 --- a/tests/QS/regtest-gpw-1/h2.t1.inp +++ b/tests/QS/regtest-gpw-1/h2.t1.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h2.t2.inp b/tests/QS/regtest-gpw-1/h2.t2.inp index b169c32a2e..8bc0c8c1a6 100644 --- a/tests/QS/regtest-gpw-1/h2.t2.inp +++ b/tests/QS/regtest-gpw-1/h2.t2.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp index e7ec2bc5a0..137f828b67 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp index 6264b294bd..2f8c954569 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-1/h4.t1.inp b/tests/QS/regtest-gpw-1/h4.t1.inp index 6e91e9f046..457818741a 100644 --- a/tests/QS/regtest-gpw-1/h4.t1.inp +++ b/tests/QS/regtest-gpw-1/h4.t1.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h4.t2.inp b/tests/QS/regtest-gpw-1/h4.t2.inp index 12e872ff1e..2508e58c2d 100644 --- a/tests/QS/regtest-gpw-1/h4.t2.inp +++ b/tests/QS/regtest-gpw-1/h4.t2.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h4.t3.inp b/tests/QS/regtest-gpw-1/h4.t3.inp index 79944fd117..caa454f732 100644 --- a/tests/QS/regtest-gpw-1/h4.t3.inp +++ b/tests/QS/regtest-gpw-1/h4.t3.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h4.t4.inp b/tests/QS/regtest-gpw-1/h4.t4.inp index d853c8d426..ba549448e5 100644 --- a/tests/QS/regtest-gpw-1/h4.t4.inp +++ b/tests/QS/regtest-gpw-1/h4.t4.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/h4.t5.inp b/tests/QS/regtest-gpw-1/h4.t5.inp index 5418005c20..884b279312 100644 --- a/tests/QS/regtest-gpw-1/h4.t5.inp +++ b/tests/QS/regtest-gpw-1/h4.t5.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME DUMMY_POTENTIAL &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-1/pyridine.inp b/tests/QS/regtest-gpw-1/pyridine.inp index 86244b2097..85a4c4e118 100644 --- a/tests/QS/regtest-gpw-1/pyridine.inp +++ b/tests/QS/regtest-gpw-1/pyridine.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp index 27a4db1cf7..19872892cd 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp @@ -10,8 +10,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp index 30a8a18ac5..ee4ffff629 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp @@ -10,8 +10,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp index 0dea70663c..b61536ee64 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp @@ -10,8 +10,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-2-1/Ar-12.inp b/tests/QS/regtest-gpw-2-1/Ar-12.inp index 7579c87840..8cf375cb7b 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-12.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/Ar-13.inp b/tests/QS/regtest-gpw-2-1/Ar-13.inp index 727af82c4b..8c206f2170 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-13.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/H2-vib.inp b/tests/QS/regtest-gpw-2-1/H2-vib.inp index d44872a4d4..33018363bb 100644 --- a/tests/QS/regtest-gpw-2-1/H2-vib.inp +++ b/tests/QS/regtest-gpw-2-1/H2-vib.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/H2O-2.inp b/tests/QS/regtest-gpw-2-1/H2O-2.inp index e04a6487b3..278314f3ad 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-2.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/H2O-3.inp b/tests/QS/regtest-gpw-2-1/H2O-3.inp index dda6a00af6..99062da35a 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-3.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/H2O-4.inp b/tests/QS/regtest-gpw-2-1/H2O-4.inp index 42c9e9d4db..f0df21ffb0 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-4.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-2-1/ZrO.inp b/tests/QS/regtest-gpw-2-1/ZrO.inp index 514b2bb55b..50b29847cd 100644 --- a/tests/QS/regtest-gpw-2-1/ZrO.inp +++ b/tests/QS/regtest-gpw-2-1/ZrO.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta.inp b/tests/QS/regtest-gpw-2-2/H2O-meta.inp index fee429a5d0..7bd74aaa54 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp index a0adacd67e..975a169334 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp index e3f6452520..340e1899ef 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp index 5c57b8f099..160d67a58b 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp index 25464f8f58..5abb800b8f 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp index 5ba06b3ca0..150c720923 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp index 46ec92763b..6eb2bf992e 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp index c43458790a..24186ab343 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp index 4f3f2915b7..7cd3077826 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-tpss.inp b/tests/QS/regtest-gpw-2-2/H2O-tpss.inp index 92e01f5043..3367449b89 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-tpss.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-tpss.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp b/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp index dcecee6606..560f7d73e4 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 4 diff --git a/tests/QS/regtest-gpw-2-2/dir1/C.inp b/tests/QS/regtest-gpw-2-2/dir1/C.inp index 5a50664692..66e90e1f5b 100644 --- a/tests/QS/regtest-gpw-2-2/dir1/C.inp +++ b/tests/QS/regtest-gpw-2-2/dir1/C.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 NGRIDS 1 diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp index 9cf1f8aaac..0511bebe46 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp @@ -4,7 +4,6 @@ ! ! dinamica di una particella di Au 13 ! -@SET PPATH ../../../data ! **** Global settings &GLOBAL PROJECT Au12_rmsd_AB_mtd @@ -18,8 +17,8 @@ METHOD Quickstep &DFT ! ** PATH for potentials - POTENTIAL_FILE_NAME ${PPATH}/GTH_POTENTIALS - BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT !UKS CHARGE 0 !MULTIPLICITY 2 diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp index ec99a1fcaa..b0fdc39937 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp @@ -4,7 +4,6 @@ ! ! dinamica di una particella di Au 13 ! -@SET PPATH ../../../data ! **** Global settings &GLOBAL PROJECT Au12_rmsd_A_mtd @@ -18,8 +17,8 @@ METHOD Quickstep &DFT ! ** PATH for potentials - POTENTIAL_FILE_NAME ${PPATH}/GTH_POTENTIALS - BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT !UKS CHARGE 0 !MULTIPLICITY 2 diff --git a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp index 5befbbaf55..cbf6747111 100644 --- a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp @@ -4,7 +4,6 @@ ! ! dinamica di una particella di Au 13 ! -@SET PPATH ../../../data ! **** Global settings &GLOBAL PROJECT Au13ico_mtd @@ -18,8 +17,8 @@ METHOD Quickstep &DFT ! ** PATH for potentials - POTENTIAL_FILE_NAME ${PPATH}/GTH_POTENTIALS - BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT UKS CHARGE 0 MULTIPLICITY 2 diff --git a/tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp b/tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp index eb013977c9..361c3078f3 100644 --- a/tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp +++ b/tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp index b2d939e2a4..89cfa3f840 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 NGRIDS 4 diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp index 62b8055a89..455ee37d29 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 NGRIDS 4 diff --git a/tests/QS/regtest-gpw-2-3/hcn_md.inp b/tests/QS/regtest-gpw-2-3/hcn_md.inp index f6d9d5456f..1fab6c192c 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_md.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_md.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp index f4f31352d0..f5d2971dcf 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp index 295162d2d3..6afd6e46df 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp index 8e6db35efa..7ad8c6ab4b 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts.inp b/tests/QS/regtest-gpw-2-3/hcn_ts.inp index 2c05e19bc7..5a4dd85bf3 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp index 7550c25718..845c24b343 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse.inp b/tests/QS/regtest-gpw-3/2H2O_bsse.inp index 4add0a2d37..31ee61d78d 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse.inp @@ -10,8 +10,8 @@ &END FRAGMENT &END BSSE &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp index 05b8030e80..abaf0db022 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp @@ -11,8 +11,8 @@ &END FRAGMENT &END BSSE &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse.inp b/tests/QS/regtest-gpw-3/3H2O_bsse.inp index d561cf4233..40c7e7d407 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse.inp @@ -12,8 +12,8 @@ &END FRAGMENT &END BSSE &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp b/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp index 4a900800ea..e3f7603c5a 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp @@ -15,8 +15,8 @@ &END FRAGMENT &END BSSE &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index 2155d7f08a..71f3a8c374 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -4,8 +4,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-gpw-3/CN-lowdin.inp b/tests/QS/regtest-gpw-3/CN-lowdin.inp index 4bbe298364..aab94a6247 100644 --- a/tests/QS/regtest-gpw-3/CN-lowdin.inp +++ b/tests/QS/regtest-gpw-3/CN-lowdin.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-gpw-3/CN.inp b/tests/QS/regtest-gpw-3/CN.inp index c9d5feacd5..ec996bc0ad 100644 --- a/tests/QS/regtest-gpw-3/CN.inp +++ b/tests/QS/regtest-gpw-3/CN.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-gpw-3/H+-bloechl.inp b/tests/QS/regtest-gpw-3/H+-bloechl.inp index fd7b1a0e1e..3e183ef909 100644 --- a/tests/QS/regtest-gpw-3/H+-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H+-bloechl.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-3/H+.TI.inp b/tests/QS/regtest-gpw-3/H+.TI.inp index eb3edfdb2f..a14b00ed14 100644 --- a/tests/QS/regtest-gpw-3/H+.TI.inp +++ b/tests/QS/regtest-gpw-3/H+.TI.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-3/H+.inp b/tests/QS/regtest-gpw-3/H+.inp index f8b2ff582a..10dab8a520 100644 --- a/tests/QS/regtest-gpw-3/H+.inp +++ b/tests/QS/regtest-gpw-3/H+.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index be79c987be..a14a27e673 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-3/H-ROKS.inp b/tests/QS/regtest-gpw-3/H-ROKS.inp index f3c3dde169..fb615e0e49 100644 --- a/tests/QS/regtest-gpw-3/H-ROKS.inp +++ b/tests/QS/regtest-gpw-3/H-ROKS.inp @@ -7,8 +7,8 @@ &DFT ROKS MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp b/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp index 94c77a26b8..8f300a48a0 100644 --- a/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp @@ -35,8 +35,8 @@ LSD MULTIP 3 RELAX_MULTIP 1.0E-5 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-ata.inp b/tests/QS/regtest-gpw-3/H2O-ata.inp index be2427f5aa..9879236990 100644 --- a/tests/QS/regtest-gpw-3/H2O-ata.inp +++ b/tests/QS/regtest-gpw-3/H2O-ata.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp index 5b598b0464..c4664f0958 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE POISSON_SOLVER MULTIPOLE diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp index 0f199d25fc..1563377142 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl.inp index 18d8cb617d..10d5673c13 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE POISSON_SOLVER MULTIPOLE diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp index 16c336502c..64dbd782dc 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp @@ -31,8 +31,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp index c18015a6a8..12bcbb6173 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-3/H2O-ref-1.inp b/tests/QS/regtest-gpw-3/H2O-ref-1.inp index 5bc2a94e72..8b36ca4091 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 MULTIGRID_SET T diff --git a/tests/QS/regtest-gpw-3/H2O-ref-2.inp b/tests/QS/regtest-gpw-3/H2O-ref-2.inp index 7d6a068fb0..62ead1d599 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 MULTIGRID_SET T diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index 099014c764..bf0641d167 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &SCRF EPS_OUT 80.0 LMAX 3 diff --git a/tests/QS/regtest-gpw-3/H2O-xc_none.inp b/tests/QS/regtest-gpw-3/H2O-xc_none.inp index 69f73d8a52..14f5c0b661 100644 --- a/tests/QS/regtest-gpw-3/H2O-xc_none.inp +++ b/tests/QS/regtest-gpw-3/H2O-xc_none.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index e0586fc953..2dd1408f46 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT CHARGE 0 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME FAKE_POTENTIAL &MGRID CUTOFF 300 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index e5f7fbfe2b..a41aaa54fb 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT CHARGE 0 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME FAKE_POTENTIAL &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index e9f90f5434..f342b8e924 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET + BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME FAKE_POTENTIAL CHARGE 0 &MGRID diff --git a/tests/QS/regtest-gpw-3/N-ROKS.inp b/tests/QS/regtest-gpw-3/N-ROKS.inp index be1561bebf..9b4d074086 100644 --- a/tests/QS/regtest-gpw-3/N-ROKS.inp +++ b/tests/QS/regtest-gpw-3/N-ROKS.inp @@ -7,8 +7,8 @@ &DFT ROKS MULTIPLICITY 4 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/NO2-lowdin.inp b/tests/QS/regtest-gpw-3/NO2-lowdin.inp index 2858ea7252..4285c682b5 100644 --- a/tests/QS/regtest-gpw-3/NO2-lowdin.inp +++ b/tests/QS/regtest-gpw-3/NO2-lowdin.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID diff --git a/tests/QS/regtest-gpw-3/NO2-mulliken.inp b/tests/QS/regtest-gpw-3/NO2-mulliken.inp index e6b616ce54..a9fb71224b 100644 --- a/tests/QS/regtest-gpw-3/NO2-mulliken.inp +++ b/tests/QS/regtest-gpw-3/NO2-mulliken.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index a883eca94a..4d7c7dfdfb 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -19,8 +19,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS MULTIP 3 &MGRID diff --git a/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp b/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp index 66cbbc13da..c320bf080d 100644 --- a/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS MULTIPLICITY 1 RELAX_MULTIP 1.0E-5 diff --git a/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp b/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp index 830756e8de..5a4d882ae3 100644 --- a/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp @@ -7,8 +7,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS MULTIPLICITY 5 RELAX_MULTIP 1.0E-5 diff --git a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp index ec0dc6e4c7..362d9abd89 100644 --- a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp +++ b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp @@ -33,8 +33,8 @@ &END &END BSSE &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD ROKS &MGRID diff --git a/tests/QS/regtest-gpw-3/dynamics-2.inp b/tests/QS/regtest-gpw-3/dynamics-2.inp index c9c5b17ff8..829ed97bdf 100644 --- a/tests/QS/regtest-gpw-3/dynamics-2.inp +++ b/tests/QS/regtest-gpw-3/dynamics-2.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD qs &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 &END diff --git a/tests/QS/regtest-gpw-3/dynamics.inp b/tests/QS/regtest-gpw-3/dynamics.inp index 2b073307fa..b5b17c20d8 100644 --- a/tests/QS/regtest-gpw-3/dynamics.inp +++ b/tests/QS/regtest-gpw-3/dynamics.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD qs &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END diff --git a/tests/QS/regtest-gpw-3/ghost_overlap.inp b/tests/QS/regtest-gpw-3/ghost_overlap.inp index 2279483ab6..93d08fd223 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp index 8a99a5428c..c0ffdc3f1e 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index 226d1c9960..e6b87005ad 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 140 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp index f347f0eff6..50a97582fc 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp index 270df7a6b2..6e21bef664 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp b/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp index e6bc42dd58..f7201a3284 100644 --- a/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp +++ b/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp @@ -41,8 +41,8 @@ &FORCE_EVAL METHOD QUICKSTEP &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-gpw-4/C2H4-meta.inp b/tests/QS/regtest-gpw-4/C2H4-meta.inp index fcc1c015ce..956cdf3886 100644 --- a/tests/QS/regtest-gpw-4/C2H4-meta.inp +++ b/tests/QS/regtest-gpw-4/C2H4-meta.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-4/Cu.inp b/tests/QS/regtest-gpw-4/Cu.inp index bbb6cc7518..bc445578e4 100644 --- a/tests/QS/regtest-gpw-4/Cu.inp +++ b/tests/QS/regtest-gpw-4/Cu.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-gpw-4/H-extpot.inp b/tests/QS/regtest-gpw-4/H-extpot.inp index bb66e28c5d..ff22e43602 100644 --- a/tests/QS/regtest-gpw-4/H-extpot.inp +++ b/tests/QS/regtest-gpw-4/H-extpot.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT CHARGE +1 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H.inp b/tests/QS/regtest-gpw-4/H.inp index c89c0b4084..4157e7fc56 100644 --- a/tests/QS/regtest-gpw-4/H.inp +++ b/tests/QS/regtest-gpw-4/H.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 NGRIDS 5 diff --git a/tests/QS/regtest-gpw-4/H2-geo-1.inp b/tests/QS/regtest-gpw-4/H2-geo-1.inp index bb3f2d1000..891021beed 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-1.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2-geo-2.inp b/tests/QS/regtest-gpw-4/H2-geo-2.inp index b5a6c1d184..895ebacdc1 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-2.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2-geo-3.inp b/tests/QS/regtest-gpw-4/H2-geo-3.inp index bab10ad3f2..2317a84eb3 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-3.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2-geo-4.inp b/tests/QS/regtest-gpw-4/H2-geo-4.inp index c73b3fd281..772824b6bf 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-4.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2-geo-5.inp b/tests/QS/regtest-gpw-4/H2-geo-5.inp index 1b2867c828..563bf7e91c 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-5.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 600 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index 1915f6480a..2cfa2bfd6d 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-5.inp b/tests/QS/regtest-gpw-4/H2O-5.inp index 296bf843e0..aa7c773f5f 100644 --- a/tests/QS/regtest-gpw-4/H2O-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-6.inp b/tests/QS/regtest-gpw-4/H2O-6.inp index 6e08229986..84657c02a6 100644 --- a/tests/QS/regtest-gpw-4/H2O-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-6.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-7.inp b/tests/QS/regtest-gpw-4/H2O-7.inp index d12a16dd2f..97219a3fee 100644 --- a/tests/QS/regtest-gpw-4/H2O-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-7.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-8.inp b/tests/QS/regtest-gpw-4/H2O-8.inp index cce4410e31..621b2052b9 100644 --- a/tests/QS/regtest-gpw-4/H2O-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 ! first grid, leave it up to cp2k to distribute or not diff --git a/tests/QS/regtest-gpw-4/H2O-9.inp b/tests/QS/regtest-gpw-4/H2O-9.inp index b83179174e..f41afde7e9 100644 --- a/tests/QS/regtest-gpw-4/H2O-9.inp +++ b/tests/QS/regtest-gpw-4/H2O-9.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &RS_GRID diff --git a/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp b/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp index d8c687fdf0..8e77dae07b 100644 --- a/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp +++ b/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-debug-1.inp b/tests/QS/regtest-gpw-4/H2O-debug-1.inp index e59f542d27..908cd97156 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-1.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 30 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-debug-2.inp b/tests/QS/regtest-gpw-4/H2O-debug-2.inp index 95cfc662f6..7cdcc92292 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-2.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-debug-3.inp b/tests/QS/regtest-gpw-4/H2O-debug-3.inp index b815ab39c5..a4a145cc64 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-3.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-debug-4.inp b/tests/QS/regtest-gpw-4/H2O-debug-4.inp index 5288860d34..2d75af8d7d 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-extpot.inp b/tests/QS/regtest-gpw-4/H2O-extpot.inp index 01e8acdc6b..35255e6df6 100644 --- a/tests/QS/regtest-gpw-4/H2O-extpot.inp +++ b/tests/QS/regtest-gpw-4/H2O-extpot.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-gapw.inp b/tests/QS/regtest-gpw-4/H2O-gapw.inp index 87c5766700..0d45b6bccb 100644 --- a/tests/QS/regtest-gpw-4/H2O-gapw.inp +++ b/tests/QS/regtest-gpw-4/H2O-gapw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 NGRIDS 1 diff --git a/tests/QS/regtest-gpw-4/H2O-meta_g.inp b/tests/QS/regtest-gpw-4/H2O-meta_g.inp index 47cc84e657..568a7bdbbf 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_g.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_g.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp index 9ed3a599ec..f26db32a97 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp @@ -85,8 +85,8 @@ &END COLVAR &END SUBSYS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 &MGRID CUTOFF 50 diff --git a/tests/QS/regtest-gpw-4/H2O-read_cube.inp b/tests/QS/regtest-gpw-4/H2O-read_cube.inp index c4fcca8425..93e9168193 100644 --- a/tests/QS/regtest-gpw-4/H2O-read_cube.inp +++ b/tests/QS/regtest-gpw-4/H2O-read_cube.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp index ef9990d338..5ff07ebcd9 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XZ POISSON WAVELET diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp index d59551ec02..cbba1cd8a4 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE POISSON WAVELET diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp index 3dd2f976a6..83aacdb385 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE POISSON WAVELET diff --git a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp index f80d224f6a..cfeeb18af7 100644 --- a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp +++ b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 80 diff --git a/tests/QS/regtest-gpw-4/N.inp b/tests/QS/regtest-gpw-4/N.inp index 5b63eeca5d..a5d440b477 100644 --- a/tests/QS/regtest-gpw-4/N.inp +++ b/tests/QS/regtest-gpw-4/N.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 5 diff --git a/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp b/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp index 089e36900e..4d6239aee1 100644 --- a/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp +++ b/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp @@ -44,8 +44,8 @@ &FORCE_EVAL METHOD QUICKSTEP &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp index 82482abc0b..d6ec7455b9 100644 --- a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp +++ b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-gpw-4/N_notfixedMM.inp b/tests/QS/regtest-gpw-4/N_notfixedMM.inp index c2904a0dc5..9cc7c16e6f 100644 --- a/tests/QS/regtest-gpw-4/N_notfixedMM.inp +++ b/tests/QS/regtest-gpw-4/N_notfixedMM.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 5 diff --git a/tests/QS/regtest-gpw-4/basis_none_1.inp b/tests/QS/regtest-gpw-4/basis_none_1.inp index 12f11663b4..6c51896a40 100644 --- a/tests/QS/regtest-gpw-4/basis_none_1.inp +++ b/tests/QS/regtest-gpw-4/basis_none_1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/basis_none_2.inp b/tests/QS/regtest-gpw-4/basis_none_2.inp index fa2856e8f9..55fb5bd8ed 100644 --- a/tests/QS/regtest-gpw-4/basis_none_2.inp +++ b/tests/QS/regtest-gpw-4/basis_none_2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/cell-1.inp b/tests/QS/regtest-gpw-4/cell-1.inp index d18f24530f..628b6ce9fa 100644 --- a/tests/QS/regtest-gpw-4/cell-1.inp +++ b/tests/QS/regtest-gpw-4/cell-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/cell-2.inp b/tests/QS/regtest-gpw-4/cell-2.inp index 5a807e448c..ac3e714e24 100644 --- a/tests/QS/regtest-gpw-4/cell-2.inp +++ b/tests/QS/regtest-gpw-4/cell-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-4/h2o-diag-sub.inp b/tests/QS/regtest-gpw-4/h2o-diag-sub.inp index 0ca51e9f7e..e1069da99c 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag-sub.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag-sub.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/h2o-diag.inp b/tests/QS/regtest-gpw-4/h2o-diag.inp index f8dd3f0e84..f59e7c54bb 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp index ab84c84ac2..baa6a78dc3 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag.inp b/tests/QS/regtest-gpw-4/h2o-otdiag.inp index aaaeed5439..c685f07616 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index c1759d6532..7148b3736d 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-gpw-4/test-pdb.inp b/tests/QS/regtest-gpw-4/test-pdb.inp index 7e4f5fa17d..b99e465acf 100644 --- a/tests/QS/regtest-gpw-4/test-pdb.inp +++ b/tests/QS/regtest-gpw-4/test-pdb.inp @@ -8,8 +8,8 @@ ! QM subsystem reference run METHOD QS &DFT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS CHARGE 0 MULTIPLICITY 1 ! Just to check that in case of failure ATOMIC is the preferred choice.. diff --git a/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp b/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp index 3f34a9d13b..64fcdc474c 100644 --- a/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp +++ b/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-5/si8_broy.inp b/tests/QS/regtest-gpw-5/si8_broy.inp index 7490966f78..ee3a97b6e4 100644 --- a/tests/QS/regtest-gpw-5/si8_broy.inp +++ b/tests/QS/regtest-gpw-5/si8_broy.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_kerker.inp b/tests/QS/regtest-gpw-5/si8_kerker.inp index d71c51b0f9..8dd8d9ab76 100644 --- a/tests/QS/regtest-gpw-5/si8_kerker.inp +++ b/tests/QS/regtest-gpw-5/si8_kerker.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pmix.inp b/tests/QS/regtest-gpw-5/si8_pmix.inp index bc96697277..5db79a9dc1 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp index cdc2ee882d..e97e7b6134 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay.inp b/tests/QS/regtest-gpw-5/si8_pulay.inp index 920e809012..e56d144e19 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp index cb16861687..019380077d 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp index 4d04d68bbd..964f8e040b 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_md.inp b/tests/QS/regtest-gpw-5/si8_pulay_md.inp index 522ba76c1e..f4923ee1bd 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_md.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_md.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp index cd1533a0a1..9ad60046d8 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_off.inp b/tests/QS/regtest-gpw-5/si8_pulay_off.inp index 89e4a07958..74cfb62128 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_off.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_off.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp index fee457c3a8..a6541f7f00 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp index 7779c72c08..e37c8d8e9e 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp index 818e15da9d..dd0fdf9a82 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp @@ -14,9 +14,9 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - RESTART_FILE_NAME ../../../data/si8_pulay-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp index 6c65511444..d77cd5caa2 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp index fbb276b8b1..d4be9a719c 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp index bb28781f64..230bfac8d5 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp index 7ee7d11962..60c7d97a2e 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp index 3254d5e66d..a451ba2790 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp index 454f1a2a40..83f0e995dd 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp index 735d90d123..0791ef8e3f 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-6-3/c8_kerker.inp b/tests/QS/regtest-gpw-6-3/c8_kerker.inp index b735c37d3b..cc0397fc58 100644 --- a/tests/QS/regtest-gpw-6-3/c8_kerker.inp +++ b/tests/QS/regtest-gpw-6-3/c8_kerker.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix.inp b/tests/QS/regtest-gpw-6-3/c8_pmix.inp index 6341b3fd59..84a28fd907 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp index a33a7ff63c..e72a4bd96f 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp index 8bed580628..5fb4995900 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp index fc4562aa07..a691932264 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp index 056e2219ce..e0b10ecee0 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp @@ -14,8 +14,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp index 977e8e6689..9446725757 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp @@ -14,8 +14,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp index 65b18c7323..6f3329088d 100644 --- a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp +++ b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp @@ -17,8 +17,8 @@ RUN_TYPE MD &FORCE_EVAL METHOD Quickstep &DFT -BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS -POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS +BASIS_SET_FILE_NAME GTH_BASIS_SETS +POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID diff --git a/tests/QS/regtest-gpw-6-4/c8_broy.inp b/tests/QS/regtest-gpw-6-4/c8_broy.inp index 5e616a5284..44de24e5cc 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp index b752943faf..cc5c981228 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp index 49fb1bb049..d69d737308 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp index 87e99fea65..5a2cbe6336 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp @@ -17,8 +17,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp index d5d094256f..248f42b3ae 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp @@ -17,8 +17,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp index 70c7cefe42..ed8198509f 100644 --- a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp b/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp index 3f34a9d13b..64fcdc474c 100644 --- a/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp +++ b/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp b/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp index 2623a6783d..47205f2eda 100644 --- a/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp +++ b/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-gpw-7/md-01.inp b/tests/QS/regtest-gpw-7/md-01.inp index f7db3a1943..9931a9c2bc 100644 --- a/tests/QS/regtest-gpw-7/md-01.inp +++ b/tests/QS/regtest-gpw-7/md-01.inp @@ -10,8 +10,8 @@ @SET SCF_GUESS ATOMIC @SET METHOD Quickstep @SET WAN F -@SET PATH_BASIS ../../../data/GTH_BASIS_SETS -@SET PATH_POTENTIAL ../../../data/POTENTIAL +@SET PATH_BASIS GTH_BASIS_SETS +@SET PATH_POTENTIAL POTENTIAL @include 2h2o_md_qs_forceeval.inc @SET ENSEMBLE NVE @SET STEPS 4 diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry.inp b/tests/QS/regtest-gpw-7/si8_broy_kry.inp index 46b193931d..6a8d8bde66 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp index 431d872553..8d8e66621d 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp @@ -17,8 +17,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_broy_kry-RESTART.wfn &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp index 49c78687bf..159237f4bc 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp index 985f8f5361..d6a52a260f 100644 --- a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp +++ b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-8/si8_broy_ch.inp b/tests/QS/regtest-gpw-8/si8_broy_ch.inp index df14429b40..44c3f9313e 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_ch.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_ch.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -1 &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp index 2d155ee248..c93bb417f1 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp index d947caa829..693e3c017d 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp index 860544c2fd..ffdfcdaade 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp index b0c61b4aa0..5c4f78ed3b 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp @@ -13,8 +13,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ./si8_broy_dav-RESTART.wfn &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp index aa1807c86a..e7721a6301 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp @@ -13,8 +13,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ./si8_broy_dav-RESTART.wfn &MGRID NGRIDS 4 diff --git a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp index ebc099a49b..174f770141 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp index 61d229f8d7..03afc42676 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp @@ -12,8 +12,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 40 diff --git a/tests/QS/regtest-gpw-8/si8_broy_stm.inp b/tests/QS/regtest-gpw-8/si8_broy_stm.inp index 61c4a5697e..e068e5a268 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_stm.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_stm.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc.inp b/tests/QS/regtest-gpw-8/si8_broy_wc.inp index 7bf9770be3..46db590644 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp index c1f64981fb..6b267615c2 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp index bdf7446605..549e4a9b8d 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp @@ -11,8 +11,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 100 diff --git a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp index f2624c29a7..2201711007 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp index dc52bee2c1..d6d4982bfe 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -27,7 +27,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp index 022cd84a99..1e648473be 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -27,7 +27,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp index 176fc86cb4..15746a5b1b 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -27,7 +27,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp b/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp index 1fee639d22..7984a06380 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp index 62713f3af4..ce4b29b0be 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -26,7 +26,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp index b42157382e..5c8d93fee1 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -26,7 +26,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp index 192fc9494e..d1ed907d7e 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -26,7 +26,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-periodic/h2o-respa.inp b/tests/QS/regtest-hfx-periodic/h2o-respa.inp index 7e7dbfab22..345d544f89 100644 --- a/tests/QS/regtest-hfx-periodic/h2o-respa.inp +++ b/tests/QS/regtest-hfx-periodic/h2o-respa.inp @@ -5,8 +5,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -29,7 +29,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 3.4 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 100 @@ -59,8 +59,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-hfx-stress/ch3-admm.inp b/tests/QS/regtest-hfx-stress/ch3-admm.inp index 37842066c8..91f57726d7 100644 --- a/tests/QS/regtest-hfx-stress/ch3-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch3-admm.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 @@ -48,7 +48,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hfx-stress/ch3.inp b/tests/QS/regtest-hfx-stress/ch3.inp index c3447ab573..e0a4577f5f 100644 --- a/tests/QS/regtest-hfx-stress/ch3.inp +++ b/tests/QS/regtest-hfx-stress/ch3.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 REL_CUTOFF 30 @@ -31,7 +31,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 0.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-stress/ch4-admm.inp b/tests/QS/regtest-hfx-stress/ch4-admm.inp index 15ef7b2c31..22f2b1a37e 100644 --- a/tests/QS/regtest-hfx-stress/ch4-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch4-admm.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - BASIS_SET_FILE_NAME ../../../data/BASIS_ADMM - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -47,7 +47,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 0.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hfx-stress/h2o.inp b/tests/QS/regtest-hfx-stress/h2o.inp index f3ad9c5a8e..17184df3d0 100644 --- a/tests/QS/regtest-hfx-stress/h2o.inp +++ b/tests/QS/regtest-hfx-stress/h2o.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 REL_CUTOFF 30 @@ -26,7 +26,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 0.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp index cf081a6425..a910fb4588 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp index 727cbbe56c..309a2e3f34 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp index e455736658..0fdcf548db 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 @@ -47,7 +47,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp index fd17799785..32fac5c72b 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp index 3f4175abd3..0a87b056f7 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp index 3d5c5fd8ae..a3d74f9752 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -46,7 +46,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hfx/4H2O-disk.inp b/tests/QS/regtest-hfx/4H2O-disk.inp index 590050edf8..f3918dcc59 100644 --- a/tests/QS/regtest-hfx/4H2O-disk.inp +++ b/tests/QS/regtest-hfx/4H2O-disk.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 50 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 bba32d1e14..0bdeaea9b9 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 @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp index 291946a0f2..d6a30d255f 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 2980690cac..537236e7fe 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index e0f9c864b9..baa1562d5f 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hfx/H2O-hfx-1.inp b/tests/QS/regtest-hfx/H2O-hfx-1.inp index f06721a994..07230d33c7 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-1.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index 97d9e3a5df..b811b3b32d 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index bc46ab3026..d55b0d3a53 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp index 32403eb3ec..f4d1f4fba7 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp @@ -6,8 +6,8 @@ &END ATOMIC &END PROPERTIES &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp index 4149ae4c22..40c6cb30b0 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp @@ -11,8 +11,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME ./H2O-hybrid-EMD-RESTART.wfn &MGRID CUTOFF 280 @@ -45,7 +45,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-emd.inp index d39d6cb6ee..fb59de8cdb 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd.inp @@ -10,8 +10,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID @@ -43,7 +43,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp index d4f3d54bf0..9636cfbd7b 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -39,7 +39,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp index cf75c8436e..9283960d7c 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp index a8bb513bd8..13d4808f70 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp index 9f89870b19..ed018dd425 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 50 diff --git a/tests/QS/regtest-hfx/H2O_pw.inp b/tests/QS/regtest-hfx/H2O_pw.inp index 87f2bbc5f3..2fef0b9aa4 100644 --- a/tests/QS/regtest-hfx/H2O_pw.inp +++ b/tests/QS/regtest-hfx/H2O_pw.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_1.inp b/tests/QS/regtest-hirshfeld/hlsd_1.inp index cd352076e1..dabf428b23 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_1.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_2.inp b/tests/QS/regtest-hirshfeld/hlsd_2.inp index ad45d07e05..54e65f857d 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_2.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_3.inp b/tests/QS/regtest-hirshfeld/hlsd_3.inp index 672ef4cb12..63f0f9cd5c 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_3.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_4.inp b/tests/QS/regtest-hirshfeld/hlsd_4.inp index 8f18fed10e..be3095c32e 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_4.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_5.inp b/tests/QS/regtest-hirshfeld/hlsd_5.inp index f881b93482..c4ee405639 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_5.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_6.inp b/tests/QS/regtest-hirshfeld/hlsd_6.inp index 74646afb41..0848a98dcc 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_6.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_6.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_7.inp b/tests/QS/regtest-hirshfeld/hlsd_7.inp index 1369fdba1f..2d74a76c9e 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_7.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_7.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_8.inp b/tests/QS/regtest-hirshfeld/hlsd_8.inp index b45e1abc8c..a1216f802a 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_8.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/hlsd_9.inp b/tests/QS/regtest-hirshfeld/hlsd_9.inp index a5cdacd68b..68a2fed89c 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_9.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_9.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE 1 &MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_1.inp b/tests/QS/regtest-hirshfeld/htest_1.inp index 48fbb39012..870dc238fa 100644 --- a/tests/QS/regtest-hirshfeld/htest_1.inp +++ b/tests/QS/regtest-hirshfeld/htest_1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_2.inp b/tests/QS/regtest-hirshfeld/htest_2.inp index 839f9efebf..791c6bed1f 100644 --- a/tests/QS/regtest-hirshfeld/htest_2.inp +++ b/tests/QS/regtest-hirshfeld/htest_2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_3.inp b/tests/QS/regtest-hirshfeld/htest_3.inp index 544fd05f2d..ba562e51de 100644 --- a/tests/QS/regtest-hirshfeld/htest_3.inp +++ b/tests/QS/regtest-hirshfeld/htest_3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_4.inp b/tests/QS/regtest-hirshfeld/htest_4.inp index fb437f8793..048ccf9682 100644 --- a/tests/QS/regtest-hirshfeld/htest_4.inp +++ b/tests/QS/regtest-hirshfeld/htest_4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_5.inp b/tests/QS/regtest-hirshfeld/htest_5.inp index f1f35f3359..2049a5a295 100644 --- a/tests/QS/regtest-hirshfeld/htest_5.inp +++ b/tests/QS/regtest-hirshfeld/htest_5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_6.inp b/tests/QS/regtest-hirshfeld/htest_6.inp index 5fe285aecd..2be95dc77a 100644 --- a/tests/QS/regtest-hirshfeld/htest_6.inp +++ b/tests/QS/regtest-hirshfeld/htest_6.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_7.inp b/tests/QS/regtest-hirshfeld/htest_7.inp index 2fc10e1606..106ddfe0f7 100644 --- a/tests/QS/regtest-hirshfeld/htest_7.inp +++ b/tests/QS/regtest-hirshfeld/htest_7.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_8.inp b/tests/QS/regtest-hirshfeld/htest_8.inp index 0c6c841b3c..5c37d057cd 100644 --- a/tests/QS/regtest-hirshfeld/htest_8.inp +++ b/tests/QS/regtest-hirshfeld/htest_8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hirshfeld/htest_9.inp b/tests/QS/regtest-hirshfeld/htest_9.inp index affde26fe8..725056d76c 100644 --- a/tests/QS/regtest-hirshfeld/htest_9.inp +++ b/tests/QS/regtest-hirshfeld/htest_9.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp index 15e2e474b7..fd5c0da64c 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp index 32c77ae3d6..54b0ab44a3 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp index 28d3f3cf1a..eb9fcc7672 100644 --- a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp index 87513e221e..64248d7905 100644 --- a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp index 37265315eb..533a5c85da 100644 --- a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp index 9fc5965fee..3fecff10d8 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp index 794f61cf20..bc81fde983 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp index 18bfc3bf85..5edf7633ae 100644 --- a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp index 38a106a933..ee70f772c1 100644 --- a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp index 1a2778ee11..f431c91b40 100644 --- a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp index ff2ebd394b..0a073687d6 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp index 5c7fc8bccb..89861c35d8 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp index d292dc106c..016555ef5b 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp index fc07a57837..bee9119e71 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp index 483f471230..212b0111b3 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 250 diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp index 68ed18504a..eb90193871 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 250 diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp index 634e2abf31..4e130a2dc9 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp index 2d8aeb0114..42dbc78663 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp index 37d6d512fd..7863e5e697 100644 --- a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp index 7ce13c8a84..fb5d16064a 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp index fae492ae97..590d3f19c6 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp index 759365834d..a5732ca8fa 100644 --- a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp index a8f974a37a..677d2d6a57 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp index fa8de614ff..8422455345 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp index ccb4802712..e3f6fefc5e 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp index 7f6d9d66fa..b0a58b62d5 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp index 3e32f460d8..0e5297feda 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp index 71b9c9ee5d..40708e3639 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp index 5cc50236bd..c2c9b5bd46 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 @@ -43,7 +43,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp index afc7ac3c42..8be8f91800 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD &MGRID CUTOFF 100 @@ -47,7 +47,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp index ab0c0094c7..61b9b62325 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -42,7 +42,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp index 122e895464..043c5c598b 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -46,7 +46,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp index 7d781fa0f7..df74b23259 100644 --- a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp +++ b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 NGRIDS 1 diff --git a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp index 2fa5c5a34e..267ac8d0ca 100644 --- a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp +++ b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp index a608988ebd..c5cae24400 100644 --- a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp +++ b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -50,7 +50,7 @@ SCALE_COULOMB 0.18352 ! should be cell L/2 but large enough for the erf to decay CUTOFF_RADIUS 2.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &END &END XC diff --git a/tests/QS/regtest-hybrid-4/fast.inp b/tests/QS/regtest-hybrid-4/fast.inp index dd9a0fcbe3..93c53ce9bd 100644 --- a/tests/QS/regtest-hybrid-4/fast.inp +++ b/tests/QS/regtest-hybrid-4/fast.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -42,7 +42,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END diff --git a/tests/QS/regtest-hybrid-4/wB97X-V.inp b/tests/QS/regtest-hybrid-4/wB97X-V.inp index f4c8260e39..73586e10d0 100644 --- a/tests/QS/regtest-hybrid-4/wB97X-V.inp +++ b/tests/QS/regtest-hybrid-4/wB97X-V.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -52,7 +52,7 @@ TYPE RVV10 PARAMETERS 6.3 0.0093 VERBOSE_OUTPUT - KERNEL_FILE_NAME ../../../data/rVV10_kernel_table.dat + KERNEL_FILE_NAME rVV10_kernel_table.dat CUTOFF 80 &END NON_LOCAL &END vdW_POTENTIAL diff --git a/tests/QS/regtest-kg/H2-libxc-diag.inp b/tests/QS/regtest-kg/H2-libxc-diag.inp index e9437aa58b..c69eb9e96f 100644 --- a/tests/QS/regtest-kg/H2-libxc-diag.inp +++ b/tests/QS/regtest-kg/H2-libxc-diag.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2-libxc-ot.inp b/tests/QS/regtest-kg/H2-libxc-ot.inp index f27789f2f7..9cb1bf9465 100644 --- a/tests/QS/regtest-kg/H2-libxc-ot.inp +++ b/tests/QS/regtest-kg/H2-libxc-ot.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2-libxc.inp b/tests/QS/regtest-kg/H2-libxc.inp index 8d24a7a140..d8a23bb48a 100644 --- a/tests/QS/regtest-kg/H2-libxc.inp +++ b/tests/QS/regtest-kg/H2-libxc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_H2O-xcLC.inp b/tests/QS/regtest-kg/H2_H2O-xcLC.inp index 745ba4c106..e15013afbc 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLC.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLC.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp index db00f76869..bbba740258 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp index f35030cd63..82567b0f39 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp index 9ea1f16ffd..26f474a23b 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_H2O-xcT92.inp b/tests/QS/regtest-kg/H2_H2O-xcT92.inp index b590e475e5..d2820f5946 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcT92.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcT92.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_KG-1.inp b/tests/QS/regtest-kg/H2_KG-1.inp index e3517475b1..3cc8c557b2 100644 --- a/tests/QS/regtest-kg/H2_KG-1.inp +++ b/tests/QS/regtest-kg/H2_KG-1.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME KG_POTENTIAL &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-kg/H2_KG-2.inp b/tests/QS/regtest-kg/H2_KG-2.inp index 896c676fb7..72c60e7f29 100644 --- a/tests/QS/regtest-kg/H2_KG-2.inp +++ b/tests/QS/regtest-kg/H2_KG-2.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME KG_POTENTIAL &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-kg/H2_MD-2.inp b/tests/QS/regtest-kg/H2_MD-2.inp index 545e58dc81..25c21f1848 100644 --- a/tests/QS/regtest-kg/H2_MD-2.inp +++ b/tests/QS/regtest-kg/H2_MD-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_MD-3.inp b/tests/QS/regtest-kg/H2_MD-3.inp index 3ac23839a9..b283dbc407 100644 --- a/tests/QS/regtest-kg/H2_MD-3.inp +++ b/tests/QS/regtest-kg/H2_MD-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/H2_MD.inp b/tests/QS/regtest-kg/H2_MD.inp index dc2bc000f6..dd470865c4 100644 --- a/tests/QS/regtest-kg/H2_MD.inp +++ b/tests/QS/regtest-kg/H2_MD.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-kg/geo-phase-1.inp b/tests/QS/regtest-kg/geo-phase-1.inp index f8105f63b1..72fed27ec1 100644 --- a/tests/QS/regtest-kg/geo-phase-1.inp +++ b/tests/QS/regtest-kg/geo-phase-1.inp @@ -5,8 +5,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID ! to be changed to 300, is possible on daint, but causes TRS4 problems CUTOFF 200 diff --git a/tests/QS/regtest-kg/geo-phase-2.inp b/tests/QS/regtest-kg/geo-phase-2.inp index 14d06c355e..8028bdc031 100644 --- a/tests/QS/regtest-kg/geo-phase-2.inp +++ b/tests/QS/regtest-kg/geo-phase-2.inp @@ -5,8 +5,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID ! to be changed to 300, is possible on daint, but causes TRS4 problems CUTOFF 200 diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp index a5bce594c0..bf439970e9 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp index fb342e5ff5..575d9f580a 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 250 diff --git a/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp b/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp index b4c17efcc4..b03c135772 100644 --- a/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp +++ b/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 4 diff --git a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp index a044b22521..302f0c7464 100644 --- a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp +++ b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp index 6379e14784..59885dcaee 100644 --- a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp +++ b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp index 4c8726d286..9628106323 100644 --- a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp +++ b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp index 3a6bf1a0ee..3eee973c25 100644 --- a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp +++ b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-libxc/diamond_br89_libxc.inp b/tests/QS/regtest-libxc/diamond_br89_libxc.inp index c90d58f28d..abba0c7f4c 100644 --- a/tests/QS/regtest-libxc/diamond_br89_libxc.inp +++ b/tests/QS/regtest-libxc/diamond_br89_libxc.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 500 REL_CUTOFF 60 diff --git a/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp b/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp index db6b84c475..67a9778dad 100644 --- a/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp +++ b/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 500 diff --git a/tests/QS/regtest-linearscaling/test-shrt.inp b/tests/QS/regtest-linearscaling/test-shrt.inp index c176170129..4f9d4320ea 100644 --- a/tests/QS/regtest-linearscaling/test-shrt.inp +++ b/tests/QS/regtest-linearscaling/test-shrt.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 4 diff --git a/tests/QS/regtest-linearscaling/w3-filter-2.inp b/tests/QS/regtest-linearscaling/w3-filter-2.inp index 1610730849..ae9f29c8f7 100644 --- a/tests/QS/regtest-linearscaling/w3-filter-2.inp +++ b/tests/QS/regtest-linearscaling/w3-filter-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-linearscaling/w3-filter.inp b/tests/QS/regtest-linearscaling/w3-filter.inp index df4d6fa5c7..959aef7228 100644 --- a/tests/QS/regtest-linearscaling/w3-filter.inp +++ b/tests/QS/regtest-linearscaling/w3-filter.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp index 97b97362e5..cf9abee66a 100644 --- a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp +++ b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp @@ -8,7 +8,7 @@ &DFT CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 4 CUTOFF 280 diff --git a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp index 6a0281997a..becd96cb7a 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp @@ -8,7 +8,7 @@ &DFT CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 30 diff --git a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp index 4e250cc890..5a5f6ec5e8 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp @@ -14,7 +14,7 @@ &DFT CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 30 diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp index cfae523acd..736676fb94 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp @@ -8,7 +8,7 @@ &DFT CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 280 diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp index e67c6934b4..40e38a351b 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp @@ -8,7 +8,7 @@ &DFT CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 280 diff --git a/tests/QS/regtest-lrigpw/O2_debug_ints.inp b/tests/QS/regtest-lrigpw/O2_debug_ints.inp index 75112d983f..7f5663f820 100644 --- a/tests/QS/regtest-lrigpw/O2_debug_ints.inp +++ b/tests/QS/regtest-lrigpw/O2_debug_ints.inp @@ -10,7 +10,7 @@ MULTIPLICITY 3 UNRESTRICTED_KOHN_SHAM T BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 100 diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp index 2298e4a782..5f4cc280ad 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp @@ -10,7 +10,7 @@ MULTIPLICITY 3 UNRESTRICTED_KOHN_SHAM T BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 150 diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp index b725395206..862e3c50fb 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp @@ -10,7 +10,7 @@ MULTIPLICITY 3 UNRESTRICTED_KOHN_SHAM T BASIS_SET_FILE_NAME BASIS_LRI - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 1 CUTOFF 150 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp index f5dcc2741e..303047992b 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp @@ -12,8 +12,8 @@ MCWEENY_MAX_ITER 5 WRITE_RESTART &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp index 756019405d..1228098365 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp @@ -13,8 +13,8 @@ MCWEENY_MAX_ITER 5 WRITE_RESTART &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp index 7e03ab482b..07351f12f2 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp @@ -12,8 +12,8 @@ DENSITY_PROPAGATION .TRUE. CALCULATE_IDEMPOTENCY &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp index e9a00b069d..b61c1d0dd3 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp @@ -12,8 +12,8 @@ DENSITY_PROPAGATION .TRUE. WRITE_RESTART &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp index 5fd0a87795..27f442e749 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp @@ -12,8 +12,8 @@ DENSITY_PROPAGATION .TRUE. CALCULATE_IDEMPOTENCY &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-ortho-emd.inp b/tests/QS/regtest-ls-rtp/H2O-ls-ortho-emd.inp index 8851a9fa01..4c9d260ef8 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-ortho-emd.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-ortho-emd.inp @@ -13,8 +13,8 @@ MCWEENY_MAX_ITER 2 ORTHONORMAL &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp index 06304e31dd..414bec2a37 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp index 90444ffe97..c4cd72313a 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp @@ -11,8 +11,8 @@ INITIAL_WFN RESTART_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp index 09c2206c1a..dce2fb1dc0 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp @@ -11,8 +11,8 @@ INITIAL_WFN SCF_WFN DENSITY_PROPAGATION .TRUE. &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp index 143d272e49..fdc990c086 100644 --- a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp @@ -12,8 +12,8 @@ MCWEENY_MAX_ITER 1 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ls-rtp/emd-KG.inp b/tests/QS/regtest-ls-rtp/emd-KG.inp index 4347b3d867..6c32f43af7 100644 --- a/tests/QS/regtest-ls-rtp/emd-KG.inp +++ b/tests/QS/regtest-ls-rtp/emd-KG.inp @@ -12,8 +12,8 @@ DENSITY_PROPAGATION .TRUE. MCWEENY_MAX_ITER 1 &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-lsroks/O2.inp b/tests/QS/regtest-lsroks/O2.inp index d737286a70..8c7635b56e 100644 --- a/tests/QS/regtest-lsroks/O2.inp +++ b/tests/QS/regtest-lsroks/O2.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIP 3 ROKS &LOW_SPIN_ROKS diff --git a/tests/QS/regtest-md-extrap/extrap-1-far.inp b/tests/QS/regtest-md-extrap/extrap-1-far.inp index 41cae2174e..de4854c79d 100644 --- a/tests/QS/regtest-md-extrap/extrap-1-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-1-far.inp @@ -15,8 +15,8 @@ trace f &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-1.inp b/tests/QS/regtest-md-extrap/extrap-1.inp index 8930f98850..3186130bb4 100644 --- a/tests/QS/regtest-md-extrap/extrap-1.inp +++ b/tests/QS/regtest-md-extrap/extrap-1.inp @@ -15,8 +15,8 @@ trace f &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-10-far.inp b/tests/QS/regtest-md-extrap/extrap-10-far.inp index bab3a5361a..fb745660ea 100644 --- a/tests/QS/regtest-md-extrap/extrap-10-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-10-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-10.inp b/tests/QS/regtest-md-extrap/extrap-10.inp index 4a10286659..969f61ffb2 100644 --- a/tests/QS/regtest-md-extrap/extrap-10.inp +++ b/tests/QS/regtest-md-extrap/extrap-10.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-2-far.inp b/tests/QS/regtest-md-extrap/extrap-2-far.inp index b0f0f17f69..14c6474a4e 100644 --- a/tests/QS/regtest-md-extrap/extrap-2-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-2-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-2.inp b/tests/QS/regtest-md-extrap/extrap-2.inp index f6609e3381..d29501f114 100644 --- a/tests/QS/regtest-md-extrap/extrap-2.inp +++ b/tests/QS/regtest-md-extrap/extrap-2.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-3-far.inp b/tests/QS/regtest-md-extrap/extrap-3-far.inp index 49764b9b3a..4fbcae5825 100644 --- a/tests/QS/regtest-md-extrap/extrap-3-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-3-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-3.inp b/tests/QS/regtest-md-extrap/extrap-3.inp index efbd96c46b..e8e38b8c9b 100644 --- a/tests/QS/regtest-md-extrap/extrap-3.inp +++ b/tests/QS/regtest-md-extrap/extrap-3.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-4-far.inp b/tests/QS/regtest-md-extrap/extrap-4-far.inp index 0a75f0b6ac..f570343ea3 100644 --- a/tests/QS/regtest-md-extrap/extrap-4-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-4-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-4.inp b/tests/QS/regtest-md-extrap/extrap-4.inp index 4eac407107..069a812424 100644 --- a/tests/QS/regtest-md-extrap/extrap-4.inp +++ b/tests/QS/regtest-md-extrap/extrap-4.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-5-far.inp b/tests/QS/regtest-md-extrap/extrap-5-far.inp index 303601eb72..d2cc8ff355 100644 --- a/tests/QS/regtest-md-extrap/extrap-5-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-5-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-5.inp b/tests/QS/regtest-md-extrap/extrap-5.inp index aa0b7c9ea8..593c47dc3b 100644 --- a/tests/QS/regtest-md-extrap/extrap-5.inp +++ b/tests/QS/regtest-md-extrap/extrap-5.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-6-far.inp b/tests/QS/regtest-md-extrap/extrap-6-far.inp index e60fcc7331..aff0f4030d 100644 --- a/tests/QS/regtest-md-extrap/extrap-6-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-6-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-6.inp b/tests/QS/regtest-md-extrap/extrap-6.inp index 45d5a86716..b58d456dd0 100644 --- a/tests/QS/regtest-md-extrap/extrap-6.inp +++ b/tests/QS/regtest-md-extrap/extrap-6.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-7-far.inp b/tests/QS/regtest-md-extrap/extrap-7-far.inp index b9197e570d..e686ea60c5 100644 --- a/tests/QS/regtest-md-extrap/extrap-7-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-7-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-7.inp b/tests/QS/regtest-md-extrap/extrap-7.inp index b641ce4e78..8b16493042 100644 --- a/tests/QS/regtest-md-extrap/extrap-7.inp +++ b/tests/QS/regtest-md-extrap/extrap-7.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-8-far.inp b/tests/QS/regtest-md-extrap/extrap-8-far.inp index 9732cb021f..2c789c8057 100644 --- a/tests/QS/regtest-md-extrap/extrap-8-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-8-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-8.inp b/tests/QS/regtest-md-extrap/extrap-8.inp index 5958072f08..9ae8d0c4b8 100644 --- a/tests/QS/regtest-md-extrap/extrap-8.inp +++ b/tests/QS/regtest-md-extrap/extrap-8.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-9-far.inp b/tests/QS/regtest-md-extrap/extrap-9-far.inp index ba161ec460..1cf3e94f81 100644 --- a/tests/QS/regtest-md-extrap/extrap-9-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-9-far.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-extrap/extrap-9.inp b/tests/QS/regtest-md-extrap/extrap-9.inp index 62c0f42b7f..43827ef6e5 100644 --- a/tests/QS/regtest-md-extrap/extrap-9.inp +++ b/tests/QS/regtest-md-extrap/extrap-9.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp index de83d0b6c0..082df42938 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp @@ -35,8 +35,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp index a3c5ad5e81..e42420cb87 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp @@ -35,8 +35,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp index c395fa5c20..c8200e9978 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp @@ -40,8 +40,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp index 463a3b6277..2c59a68c69 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp @@ -35,8 +35,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 120 &END MGRID diff --git a/tests/QS/regtest-meta/dft_force_env.inc b/tests/QS/regtest-meta/dft_force_env.inc index f06cfbbafa..fc04c851eb 100644 --- a/tests/QS/regtest-meta/dft_force_env.inc +++ b/tests/QS/regtest-meta/dft_force_env.inc @@ -4,8 +4,8 @@ @IF ( ${LSD} == 1 ) LSD @ENDIF - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-mp2-1/H2O-01.inp b/tests/QS/regtest-mp2-1/H2O-01.inp index 926b59e029..9f9b58688d 100644 --- a/tests/QS/regtest-mp2-1/H2O-01.inp +++ b/tests/QS/regtest-mp2-1/H2O-01.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 40 diff --git a/tests/QS/regtest-mp2-1/Li.inp b/tests/QS/regtest-mp2-1/Li.inp index 6ef2621491..fb0c76e9a1 100644 --- a/tests/QS/regtest-mp2-1/Li.inp +++ b/tests/QS/regtest-mp2-1/Li.inp @@ -8,8 +8,8 @@ &DFT UKS MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 40 diff --git a/tests/QS/regtest-mp2-2/H2O-02.inp b/tests/QS/regtest-mp2-2/H2O-02.inp index 6f0461eb3e..07477106cc 100644 --- a/tests/QS/regtest-mp2-2/H2O-02.inp +++ b/tests/QS/regtest-mp2-2/H2O-02.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 20 diff --git a/tests/QS/regtest-mp2-2/Ne2.inp b/tests/QS/regtest-mp2-2/Ne2.inp index 7fd43c7281..0756fd9296 100644 --- a/tests/QS/regtest-mp2-2/Ne2.inp +++ b/tests/QS/regtest-mp2-2/Ne2.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 40 @@ -41,7 +41,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TShPSC TRUNCATION_RADIUS [angstrom] 3.0 - TShPSC_DATA ../../../data/t_sh_p_s_c.dat + TShPSC_DATA t_sh_p_s_c.dat &END &END &END XC diff --git a/tests/QS/regtest-mp2-3/CH3_GPW.inp b/tests/QS/regtest-mp2-3/CH3_GPW.inp index 475fa472aa..a04f39ea0e 100644 --- a/tests/QS/regtest-mp2-3/CH3_GPW.inp +++ b/tests/QS/regtest-mp2-3/CH3_GPW.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 50 diff --git a/tests/QS/regtest-mp2-3/H2O-03.inp b/tests/QS/regtest-mp2-3/H2O-03.inp index bd4d6c6803..33d1f390a7 100644 --- a/tests/QS/regtest-mp2-3/H2O-03.inp +++ b/tests/QS/regtest-mp2-3/H2O-03.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 30 @@ -34,7 +34,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 3.2 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 100 diff --git a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp index b451286640..4508494dbc 100644 --- a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp +++ b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 ! CUTOFF 800 diff --git a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp index 2eea34c098..c4eb3ddc3d 100644 --- a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp +++ b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 30 diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp b/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp index a351c9fa38..660d13765d 100644 --- a/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp +++ b/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp @@ -11,8 +11,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 30 @@ -39,7 +39,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.4999999999 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp b/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp index 062adc2fe4..60d7cc6858 100644 --- a/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp +++ b/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp @@ -15,8 +15,8 @@ &END METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 20 diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp index 5ec2f9369d..e256b70117 100644 --- a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp +++ b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp @@ -18,8 +18,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 30 @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.4999999 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-mp2-stress/H2_stress_num.inp b/tests/QS/regtest-mp2-stress/H2_stress_num.inp index 27b5a6311e..9f071fda65 100644 --- a/tests/QS/regtest-mp2-stress/H2_stress_num.inp +++ b/tests/QS/regtest-mp2-stress/H2_stress_num.inp @@ -18,8 +18,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 REL_CUTOFF 30 @@ -50,7 +50,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.4999999 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp index cf1028bcc0..5686b23705 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp index 010ebc43cf..c92ad500e0 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp index ccc986464f..db43f7bba6 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp index af4e9ee6a4..ee6d5d4f70 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp index 902b5727b2..4674a79cdc 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp index 6f3cfe418b..cf8ae40c4f 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp index 7ad732331d..3fb4caeda8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp index 8a1db0bcb4..b48cd77539 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp index 01df7324c2..729d03eab1 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp index 967b2f9225..859f42083e 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &RS_GRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp index b32cb3be48..d98a942a96 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp index 82bc5873f1..33b7be578f 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp index e4675f3219..a720c56554 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp index d647e78f2e..2235ed2615 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp index 453c424f2a..1e4e9b6fe1 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index 380ea3fcbf..87b5b3239e 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-nmr-2/he2_bug_disp.inp b/tests/QS/regtest-nmr-2/he2_bug_disp.inp index a3afbe321c..0dcffdbf44 100644 --- a/tests/QS/regtest-nmr-2/he2_bug_disp.inp +++ b/tests/QS/regtest-nmr-2/he2_bug_disp.inp @@ -1,8 +1,8 @@ @SET MULTIPLICITY 1 @SET BASIS_SET 3-21G* @SET BASIS_SET_H 3-21G* -@SET BASIS_SET_FILE ../../../data/EMSL_BASIS_SETS -@SET POTENTIAL_FILE ../../../data/POTENTIAL +@SET BASIS_SET_FILE EMSL_BASIS_SETS +@SET POTENTIAL_FILE POTENTIAL &GLOBAL PROJECT he2_bug_disp PRINT_LEVEL LOW 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 605acdd3a2..c6d0aaa5f1 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID 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 ebe4bc6a94..12c888edbe 100644 --- a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-3/no-gapw-nics.inp b/tests/QS/regtest-nmr-3/no-gapw-nics.inp index cd3fbf0151..1199b12b81 100644 --- a/tests/QS/regtest-nmr-3/no-gapw-nics.inp +++ b/tests/QS/regtest-nmr-3/no-gapw-nics.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-nmr-4/c2h2_list-1.inp b/tests/QS/regtest-nmr-4/c2h2_list-1.inp index a44cc91326..e40849d1a6 100644 --- a/tests/QS/regtest-nmr-4/c2h2_list-1.inp +++ b/tests/QS/regtest-nmr-4/c2h2_list-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp index 05ad762c70..19bc920dae 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp @@ -6,8 +6,8 @@ &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp index 261962efdb..5204aee2ab 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp @@ -8,8 +8,8 @@ &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp index db2ca638ab..b327ff5f7f 100644 --- a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp index 8fe1fa37c7..63da94cf2e 100644 --- a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp @@ -7,8 +7,8 @@ &DFT UKS T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp index 431f76e228..b65059c5e4 100644 --- a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp +++ b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp @@ -7,8 +7,8 @@ &DFT UKS T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-nmr-4/he-gapw-1.inp b/tests/QS/regtest-nmr-4/he-gapw-1.inp index a8b063e52e..9dcd8724c6 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID 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 444359ae9a..4fd7a494ff 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 @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-nmr-4/no_list-1.inp b/tests/QS/regtest-nmr-4/no_list-1.inp index a8add425f3..e5d95b0b2e 100644 --- a/tests/QS/regtest-nmr-4/no_list-1.inp +++ b/tests/QS/regtest-nmr-4/no_list-1.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID 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 994f407d32..d52de2415f 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp @@ -8,8 +8,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS diff --git a/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp b/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp index 99bcbd5255..4baf4c3657 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp @@ -10,8 +10,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS diff --git a/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp b/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp index 618ca4b089..832bfbfcdd 100644 --- a/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp +++ b/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp b/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp index 163e92170e..f869b8aee3 100644 --- a/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp +++ b/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp index db2ca638ab..b327ff5f7f 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp index 49194a03c2..27c15f20dd 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-4.inp b/tests/QS/regtest-nmr-5/h2o-gapw-4.inp index 325ac076f5..3e5455504b 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-4.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-4.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 70 &END MGRID 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 07e8edaa20..5a756ad6b8 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS 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 75a69a9c10..b5f174908e 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp index d1fadcdf4d..b203d659f9 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &QS METHOD GAPW &END QS diff --git a/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp b/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp index d1693fd066..c4012ca191 100644 --- a/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL CHARGE -1 &MGRID CUTOFF 50 diff --git a/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp b/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp index 3a40b3a353..e1e61fe0d1 100644 --- a/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL CHARGE 1 &MGRID CUTOFF 50 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 e38e198f76..0222eff0a0 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID 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 f6ca718fcc..c7ccad155a 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp index 6163d88f50..69598fe4b2 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp index e8b20dc9bb..54d2ebee83 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp index 1f8e7456c1..f315e6775a 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp index 7974cb5bf1..ac3f6745f3 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-5.inp b/tests/QS/regtest-nmr-6/ch4-gapw-5.inp index 63c713c351..80ace6fa02 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-5.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-5.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID 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 c752f080f9..8c76f568c5 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-nmr-6/h2-gapw-1.inp b/tests/QS/regtest-nmr-6/h2-gapw-1.inp index 1aab5d6b91..c5974f99c8 100644 --- a/tests/QS/regtest-nmr-6/h2-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/h2-gapw-1.inp @@ -6,8 +6,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID 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 25fc6fe41e..aab4e1e3fb 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID 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 b3b510c507..0527671cf3 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID diff --git a/tests/QS/regtest-nmr-6/no-gapw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-1.inp index 80fd2e21b2..761b7b9382 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/no-gapw-2.inp b/tests/QS/regtest-nmr-6/no-gapw-2.inp index 079e52c54a..790ecc8aa7 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-2.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/no-gapw-3.inp b/tests/QS/regtest-nmr-6/no-gapw-3.inp index f55271029a..fcb9ba0d38 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-3.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/no-gapw-4.inp b/tests/QS/regtest-nmr-6/no-gapw-4.inp index b1d5336bbe..106d34968f 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-4.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nmr-6/no-gapw-5.inp b/tests/QS/regtest-nmr-6/no-gapw-5.inp index 8f74549e33..247fc08f47 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-5.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-5.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &RS_GRID 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 33b9477d46..d58cc0577b 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp index d33b9066d3..2df9c00b3c 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp @@ -1,6 +1,6 @@ @SET BASIS_SET 3-21G* -@SET BASIS_SET_FILE ../../../data/EMSL_BASIS_SETS -@SET POTENTIAL_FILE ../../../data/POTENTIAL +@SET BASIS_SET_FILE EMSL_BASIS_SETS +@SET POTENTIAL_FILE POTENTIAL &FORCE_EVAL METHOD QMMM &DFT diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp index b334b8dda2..c6467488b5 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp @@ -1,6 +1,6 @@ @SET BASIS_SET 3-21G* -@SET BASIS_SET_FILE ../../../data/EMSL_BASIS_SETS -@SET POTENTIAL_FILE ../../../data/POTENTIAL +@SET BASIS_SET_FILE EMSL_BASIS_SETS +@SET POTENTIAL_FILE POTENTIAL &FORCE_EVAL METHOD QMMM &DFT diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp index fd511d779b..d3f1d508a8 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp @@ -1,6 +1,6 @@ @SET BASIS_SET 3-21G* -@SET BASIS_SET_FILE ../../../data/EMSL_BASIS_SETS -@SET POTENTIAL_FILE ../../../data/POTENTIAL +@SET BASIS_SET_FILE EMSL_BASIS_SETS +@SET POTENTIAL_FILE POTENTIAL &FORCE_EVAL METHOD QMMM &DFT 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 9d2fd162b5..f157490e7e 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 430a385baf..e7f06a1e0c 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 d5895fa461..85f4052859 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 cc3a610d1e..e2733b602f 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 ea6cfeadea..e6a83195e4 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 cae358590a..d1037f8f63 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 f2911544ab..827a2a6ec4 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &RS_GRID 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 fcc23c7b63..0c06615c2b 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 e31bdee239..a6280939a7 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 1f81a81e03..749e40f13d 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 4478765c34..0d6de0843a 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID 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 a694268e62..2057c7b91c 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 @@ -7,8 +7,8 @@ &DFT UNRESTRICTED_KOHN_SHAM T MULTIPLICITY 3 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-nonortho/graph_b111.inp b/tests/QS/regtest-nonortho/graph_b111.inp index 5fdf5ecffc..553fd09fc8 100644 --- a/tests/QS/regtest-nonortho/graph_b111.inp +++ b/tests/QS/regtest-nonortho/graph_b111.inp @@ -18,8 +18,8 @@ &END &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT RESTART_FILE_NAME graph_b111_gpw_pade_gop-RESTART.wfn &MGRID CUTOFF 80 diff --git a/tests/QS/regtest-nonortho/graph_b111_gapw.inp b/tests/QS/regtest-nonortho/graph_b111_gapw.inp index f5c8be6afe..d64bffe10d 100644 --- a/tests/QS/regtest-nonortho/graph_b111_gapw.inp +++ b/tests/QS/regtest-nonortho/graph_b111_gapw.inp @@ -18,8 +18,8 @@ &END &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT RESTART_FILE_NAME graph_b111_gapw_pade_gop-RESTART.wfn &MGRID CUTOFF 80 diff --git a/tests/QS/regtest-nonortho/graphite-lumo.inp b/tests/QS/regtest-nonortho/graphite-lumo.inp index 612fc9b903..6a3e0e8970 100644 --- a/tests/QS/regtest-nonortho/graphite-lumo.inp +++ b/tests/QS/regtest-nonortho/graphite-lumo.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS &MGRID ! CUTOFF 150 CUTOFF 100 diff --git a/tests/QS/regtest-nonortho/graphite-stm.inp b/tests/QS/regtest-nonortho/graphite-stm.inp index 8194e7d1de..f61da79c8e 100644 --- a/tests/QS/regtest-nonortho/graphite-stm.inp +++ b/tests/QS/regtest-nonortho/graphite-stm.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-nonortho/graphite.inp b/tests/QS/regtest-nonortho/graphite.inp index 3f3a98adad..047cf1ac58 100644 --- a/tests/QS/regtest-nonortho/graphite.inp +++ b/tests/QS/regtest-nonortho/graphite.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - ! BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + ! BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME GTH_BASIS_SETS &MGRID ! CUTOFF 150 CUTOFF 100 diff --git a/tests/QS/regtest-nonortho/graphite2.inp b/tests/QS/regtest-nonortho/graphite2.inp index 060dea72de..2df2c6e6ce 100644 --- a/tests/QS/regtest-nonortho/graphite2.inp +++ b/tests/QS/regtest-nonortho/graphite2.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - ! BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + ! BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME GTH_BASIS_SETS &MGRID ! CUTOFF 150 CUTOFF 100 diff --git a/tests/QS/regtest-nonortho/graphite3.inp b/tests/QS/regtest-nonortho/graphite3.inp index eaa5215f08..2c756ca3f4 100644 --- a/tests/QS/regtest-nonortho/graphite3.inp +++ b/tests/QS/regtest-nonortho/graphite3.inp @@ -1,9 +1,9 @@ &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS - ! BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + ! BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME GTH_BASIS_SETS &MGRID ! CUTOFF 150 CUTOFF 100 diff --git a/tests/QS/regtest-optbas/H2O-ref.inp b/tests/QS/regtest-optbas/H2O-ref.inp index 32e454b52e..19c16041f9 100644 --- a/tests/QS/regtest-optbas/H2O-ref.inp +++ b/tests/QS/regtest-optbas/H2O-ref.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-optbas/opt-1.inp b/tests/QS/regtest-optbas/opt-1.inp index a0a4ebe69e..1c89c99da9 100644 --- a/tests/QS/regtest-optbas/opt-1.inp +++ b/tests/QS/regtest-optbas/opt-1.inp @@ -6,7 +6,7 @@ &END GLOBAL &OPTIMIZE_BASIS ! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization - BASIS_TEMPLATE_FILE ../../../data/BASIS_MOLOPT + BASIS_TEMPLATE_FILE BASIS_MOLOPT ! BASIS_WORK_FILE contains the basis set generated with the information below BASIS_WORK_FILE WORK_BASIS_STRUCTURE ! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index 24e391111d..8869f0593e 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/Ar-15.inp b/tests/QS/regtest-ot-1/Ar-15.inp index 52ec3d5d65..2e132d561b 100644 --- a/tests/QS/regtest-ot-1/Ar-15.inp +++ b/tests/QS/regtest-ot-1/Ar-15.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME Ar14-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index e4f979976c..af83ae198d 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/Ar-17.inp b/tests/QS/regtest-ot-1/Ar-17.inp index 680a9cef7d..04d613145d 100644 --- a/tests/QS/regtest-ot-1/Ar-17.inp +++ b/tests/QS/regtest-ot-1/Ar-17.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME Ar16-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index dba001ae88..3abf952337 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/Ar-19.inp b/tests/QS/regtest-ot-1/Ar-19.inp index c88e349d67..1fc8050313 100644 --- a/tests/QS/regtest-ot-1/Ar-19.inp +++ b/tests/QS/regtest-ot-1/Ar-19.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME Ar18-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index 1460701da5..cf63feea03 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/Ar-21.inp b/tests/QS/regtest-ot-1/Ar-21.inp index 8f233b8477..c30d7e7849 100644 --- a/tests/QS/regtest-ot-1/Ar-21.inp +++ b/tests/QS/regtest-ot-1/Ar-21.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME Ar20-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/H2-1.inp b/tests/QS/regtest-ot-1/H2-1.inp index ac9c3eb93f..08d2aa09ea 100644 --- a/tests/QS/regtest-ot-1/H2-1.inp +++ b/tests/QS/regtest-ot-1/H2-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 240 diff --git a/tests/QS/regtest-ot-1/H2-2.inp b/tests/QS/regtest-ot-1/H2-2.inp index 12af24374e..9424f9ad6f 100644 --- a/tests/QS/regtest-ot-1/H2-2.inp +++ b/tests/QS/regtest-ot-1/H2-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 240 diff --git a/tests/QS/regtest-ot-1/H2-3.inp b/tests/QS/regtest-ot-1/H2-3.inp index 26be9ebd32..63f802f978 100644 --- a/tests/QS/regtest-ot-1/H2-3.inp +++ b/tests/QS/regtest-ot-1/H2-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 240 diff --git a/tests/QS/regtest-ot-1/H2O-10.inp b/tests/QS/regtest-ot-1/H2O-10.inp index 12eb728b98..4711caa1f6 100644 --- a/tests/QS/regtest-ot-1/H2O-10.inp +++ b/tests/QS/regtest-ot-1/H2O-10.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot-1/H2O-7.inp b/tests/QS/regtest-ot-1/H2O-7.inp index b6fbbc386a..9c71b10b1f 100644 --- a/tests/QS/regtest-ot-1/H2O-7.inp +++ b/tests/QS/regtest-ot-1/H2O-7.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot-1/H2O-8.inp b/tests/QS/regtest-ot-1/H2O-8.inp index f62415fa51..edd9a1fa90 100644 --- a/tests/QS/regtest-ot-1/H2O-8.inp +++ b/tests/QS/regtest-ot-1/H2O-8.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot-1/H2O-9.inp b/tests/QS/regtest-ot-1/H2O-9.inp index 84606b15d3..f68d3f49ac 100644 --- a/tests/QS/regtest-ot-1/H2O-9.inp +++ b/tests/QS/regtest-ot-1/H2O-9.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot-1/H2O-OT-1.inp b/tests/QS/regtest-ot-1/H2O-OT-1.inp index b76084a0fb..5fb4a0105b 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-1.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_OT-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/H2O-OT-2.inp b/tests/QS/regtest-ot-1/H2O-OT-2.inp index 9da7ae5d5b..91b3908876 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_OT-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index 781b344d1f..ae6ac62df3 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_OT-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index e70294bfc8..ddd3338e00 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_OT-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-1/H2O-OT-5.inp b/tests/QS/regtest-ot-1/H2O-OT-5.inp index f8728262fd..f9a0a95ae1 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-5.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_OT-RESTART.wfn &MGRID CUTOFF 200 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 1b9f168d6e..e45d1092b3 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 f0414c8684..7831420fb5 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 381a61e4f1..2135a5a839 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 1c609bac61..1a35f720b6 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME H2O_OT_ASPC-RESTART.wfn &MGRID CUTOFF 200 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 373fd04dc0..6834e1438a 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 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 a3cd673716..82b5e0c24c 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 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 ef1bb65ada..ac3c68d540 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &PRINT &MOMENTS &END 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 2db5d710da..d5f941a8b6 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &PRINT &MOMENTS &END diff --git a/tests/QS/regtest-ot-1/H2O-broyden-1.inp b/tests/QS/regtest-ot-1/H2O-broyden-1.inp index cb65c92e5e..1637e2d3db 100644 --- a/tests/QS/regtest-ot-1/H2O-broyden-1.inp +++ b/tests/QS/regtest-ot-1/H2O-broyden-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/H2O-broyden-2.inp b/tests/QS/regtest-ot-1/H2O-broyden-2.inp index 1a4f9ddc87..ad917c6990 100644 --- a/tests/QS/regtest-ot-1/H2O-broyden-2.inp +++ b/tests/QS/regtest-ot-1/H2O-broyden-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/H2O-bs_input.inp b/tests/QS/regtest-ot-1/H2O-bs_input.inp index b8881627de..d954271933 100644 --- a/tests/QS/regtest-ot-1/H2O-bs_input.inp +++ b/tests/QS/regtest-ot-1/H2O-bs_input.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/H2O-inverse_up.inp b/tests/QS/regtest-ot-1/H2O-inverse_up.inp index 108c49c573..c4873cb40a 100644 --- a/tests/QS/regtest-ot-1/H2O-inverse_up.inp +++ b/tests/QS/regtest-ot-1/H2O-inverse_up.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/H2O-magnetic.inp b/tests/QS/regtest-ot-1/H2O-magnetic.inp index 4bf0b24d1d..2b9919a5b1 100644 --- a/tests/QS/regtest-ot-1/H2O-magnetic.inp +++ b/tests/QS/regtest-ot-1/H2O-magnetic.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 412a611101..f6fb85dfd7 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-1/dip-mixed.inp b/tests/QS/regtest-ot-1/dip-mixed.inp index 2ae25effc0..916c4c0ec1 100644 --- a/tests/QS/regtest-ot-1/dip-mixed.inp +++ b/tests/QS/regtest-ot-1/dip-mixed.inp @@ -37,8 +37,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-1/vib-int-mixed.inp b/tests/QS/regtest-ot-1/vib-int-mixed.inp index 1ac525873a..b4f5c5f107 100644 --- a/tests/QS/regtest-ot-1/vib-int-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-int-mixed.inp @@ -37,8 +37,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-1/vib-mixed.inp b/tests/QS/regtest-ot-1/vib-mixed.inp index 6ad55a95ef..5a9e78827f 100644 --- a/tests/QS/regtest-ot-1/vib-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-mixed.inp @@ -33,8 +33,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-2/Al_fermi.inp b/tests/QS/regtest-ot-2/Al_fermi.inp index 05d7a15335..beb9976e2b 100644 --- a/tests/QS/regtest-ot-2/Al_fermi.inp +++ b/tests/QS/regtest-ot-2/Al_fermi.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 40 &END MGRID diff --git a/tests/QS/regtest-ot-2/C-sic-1.inp b/tests/QS/regtest-ot-2/C-sic-1.inp index 3eeca10acd..5913f0759d 100644 --- a/tests/QS/regtest-ot-2/C-sic-1.inp +++ b/tests/QS/regtest-ot-2/C-sic-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD MULTIPLICITY 3 &MGRID diff --git a/tests/QS/regtest-ot-2/C-sic-2.inp b/tests/QS/regtest-ot-2/C-sic-2.inp index fcdd9e545c..f1a0b5fd9a 100644 --- a/tests/QS/regtest-ot-2/C-sic-2.inp +++ b/tests/QS/regtest-ot-2/C-sic-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS MULTIPLICITY 3 &MGRID diff --git a/tests/QS/regtest-ot-2/C_fermi.inp b/tests/QS/regtest-ot-2/C_fermi.inp index 611fce15cc..6be7518c16 100644 --- a/tests/QS/regtest-ot-2/C_fermi.inp +++ b/tests/QS/regtest-ot-2/C_fermi.inp @@ -5,8 +5,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-2/C_ot.inp b/tests/QS/regtest-ot-2/C_ot.inp index 5243f27c50..6a9718e585 100644 --- a/tests/QS/regtest-ot-2/C_ot.inp +++ b/tests/QS/regtest-ot-2/C_ot.inp @@ -5,8 +5,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot-2/H-1.inp b/tests/QS/regtest-ot-2/H-1.inp index 23837b0c33..1357740273 100644 --- a/tests/QS/regtest-ot-2/H-1.inp +++ b/tests/QS/regtest-ot-2/H-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-2/H-2.inp b/tests/QS/regtest-ot-2/H-2.inp index 79ec772750..858dc395eb 100644 --- a/tests/QS/regtest-ot-2/H-2.inp +++ b/tests/QS/regtest-ot-2/H-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index d8e5629429..d4a07583ad 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-broy.inp b/tests/QS/regtest-ot-2/H2O-broy.inp index fe8d407739..cfbf8869e2 100644 --- a/tests/QS/regtest-ot-2/H2O-broy.inp +++ b/tests/QS/regtest-ot-2/H2O-broy.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-1.inp b/tests/QS/regtest-ot-2/H2O-dist-1.inp index ca4e95f43a..cbcb85a1c2 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-1.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-17.inp b/tests/QS/regtest-ot-2/H2O-dist-17.inp index 33ff6ad5d9..c1bdd93437 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-17.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-17.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-2.inp b/tests/QS/regtest-ot-2/H2O-dist-2.inp index 300e19aa47..07cacca36a 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-2.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-3.inp b/tests/QS/regtest-ot-2/H2O-dist-3.inp index 411f553e27..657c533f15 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-3.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-4.inp b/tests/QS/regtest-ot-2/H2O-dist-4.inp index 16b9fcf264..6b8e114077 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-4.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-dist-8.inp b/tests/QS/regtest-ot-2/H2O-dist-8.inp index c69c1e23e6..330404730e 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-8.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-8.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-plan-2.inp b/tests/QS/regtest-ot-2/H2O-plan-2.inp index 174559e98f..7575584367 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-2.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2O-plan-3.inp b/tests/QS/regtest-ot-2/H2O-plan-3.inp index 4ebc8daf58..1c02ea81b9 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-3.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 ed7ffe04bc..814248de3d 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 200 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 1b7d95f2d0..dba934e767 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O-sic-RESTART.wfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index 4fd7049e27..ebb5494c2d 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-2/H2_trip.inp b/tests/QS/regtest-ot-2/H2_trip.inp index 76d90dbd0a..45c9d8dd26 100644 --- a/tests/QS/regtest-ot-2/H2_trip.inp +++ b/tests/QS/regtest-ot-2/H2_trip.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QUICKSTEP &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD MULTIP 3 &MGRID diff --git a/tests/QS/regtest-ot-2/N3-1.inp b/tests/QS/regtest-ot-2/N3-1.inp index 98659dd97c..fa59ff13e7 100644 --- a/tests/QS/regtest-ot-2/N3-1.inp +++ b/tests/QS/regtest-ot-2/N3-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-ot-2/N3-10.inp b/tests/QS/regtest-ot-2/N3-10.inp index 0a6f39f782..7fffa300a1 100644 --- a/tests/QS/regtest-ot-2/N3-10.inp +++ b/tests/QS/regtest-ot-2/N3-10.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME RESTART ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index 22ff0aea6b..955c863956 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME RESTART ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 867729c776..3d15ee15bd 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index 3003c17b84..0f7e8c9870 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index 294fd2c2e5..06c49b1971 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index 8200662774..250696450d 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index fa263edd4e..4e9a6bd2f0 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS &MGRID diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index 6a8ba2860c..94cf82f08b 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -5,8 +5,8 @@ &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 406b084994..47494fb583 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS &MGRID 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 d19873bc74..2040e58495 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 2a3d8cead6..4252371070 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 468be53184..1cffdcfbdd 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 3b7a85e167..2c35d13beb 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 7bbc5f2d03..12ea6464c8 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 75538e58b9..fff2a34234 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 20575b62e0..60aa60e9c6 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 0c8d3fb970..7f5d5fc8d6 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 f87cbb22a2..6bb419c652 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 17b0d7dca9..8826022f57 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 401086e302..6358e11d2b 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 d29c2d1eac..f7834dde6a 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 d2924f3371..d11bc071c3 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 727fac3add..3aa394c1be 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 8f3aa4981c..afb37f36d6 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 f7ab52cf35..2bdce9bad1 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 b5df80cde5..b0b055a403 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 91b5d2df9b..be6225d49b 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 e63d9888a9..2169808f30 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 942fc2d9f9..5cee40a685 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 @@ -3,8 +3,8 @@ &DFT LSD MULTIP 2 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 3b9642e367..9ef1bed104 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 94e41480ac..7bd00bf43e 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 81e86343ff..bf7fe0e6e8 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 4f8ee95d82..d23073cbc3 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 e2411665da..8d48f8ed10 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 1945faa950..bc4753b9a7 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1_mp.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1_mp.inp index 6ce1465bef..ea250372b4 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1_mp.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1_mp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2_mp.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2_mp.inp index 70e7f93a07..16778565d2 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2_mp.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2_mp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3_mp.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3_mp.inp index caedc34853..874d9b9e03 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3_mp.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3_mp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4_mp.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4_mp.inp index 9084c2d89f..b852ad048c 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4_mp.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4_mp.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID 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 2e6fdcf825..0fb288939f 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 7a98a3869b..f043528cfc 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 ea258a8a00..0282654ea9 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 1550fd5fd0..b513c804e1 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 af2ffeab36..58ad9c1ece 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 70ed32a492..3c7a82c9b4 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID diff --git a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp index 8232f50feb..11fb156592 100644 --- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp +++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 b0d3559454..e056cf55f8 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 9551409eea..020c4cb593 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 e7135bfac1..ac183ebdab 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 9278c77703..943c4c157f 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID 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 3412ef23ef..e3ae49a79f 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 1c5f9c1b82..b3d02b435e 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 2d3fbd1ee4..3218825f67 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID 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 7d45420706..0217f07d48 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 @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 &MGRID diff --git a/tests/QS/regtest-ot/C2H4-elf.inp b/tests/QS/regtest-ot/C2H4-elf.inp index 2a605f1c80..7cf173f633 100644 --- a/tests/QS/regtest-ot/C2H4-elf.inp +++ b/tests/QS/regtest-ot/C2H4-elf.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot/C2H4-init.inp b/tests/QS/regtest-ot/C2H4-init.inp index 6a16a1ce58..0d0eb1b692 100644 --- a/tests/QS/regtest-ot/C2H4-init.inp +++ b/tests/QS/regtest-ot/C2H4-init.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD &MGRID diff --git a/tests/QS/regtest-ot/C2H4.inp b/tests/QS/regtest-ot/C2H4.inp index 9577cd7ccb..937bfc0e24 100644 --- a/tests/QS/regtest-ot/C2H4.inp +++ b/tests/QS/regtest-ot/C2H4.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME C2H4-INIT-RESTART.wfn ROKS CHARGE +1 diff --git a/tests/QS/regtest-ot/H2-BECKE-MD.inp b/tests/QS/regtest-ot/H2-BECKE-MD.inp index 53811c7c9d..9e1287f09f 100644 --- a/tests/QS/regtest-ot/H2-BECKE-MD.inp +++ b/tests/QS/regtest-ot/H2-BECKE-MD.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp index 3efeaca31b..43cf60442f 100644 --- a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp +++ b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp @@ -20,8 +20,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID CUTOFF 150 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index a6e3422ccd..fa0c71dc5f 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -7,8 +7,8 @@ WRITE_CUBE FALSE &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index 2f44503b96..f3bda3a78b 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -13,8 +13,8 @@ &END &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID 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 f07ca3279e..7391d41523 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 @@ -12,8 +12,8 @@ ADD_LAST NUMERIC &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp index 1be8562895..f5881f438b 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp @@ -14,8 +14,8 @@ &END &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/H2O-geo-pdos.inp b/tests/QS/regtest-ot/H2O-geo-pdos.inp index 2d519d8dcd..7711988e01 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos.inp @@ -8,8 +8,8 @@ &END &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp index 2b1d4228a3..9709789cf6 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp @@ -12,8 +12,8 @@ ADD_LAST NUMERIC &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp index aa52514d27..24138078d4 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp @@ -26,8 +26,8 @@ ADD_LAST NUMERIC &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp index 2414c66617..50abff8336 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp index 77b2e33b97..00eb30aba5 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp index 564cb7c7b3..a26536c829 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint.inp b/tests/QS/regtest-ot/He2_ddapc_constraint.inp index 32a979acc4..9c3ee03d5f 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_lumos.inp b/tests/QS/regtest-ot/He2_lumos.inp index 969089059b..f338481121 100644 --- a/tests/QS/regtest-ot/He2_lumos.inp +++ b/tests/QS/regtest-ot/He2_lumos.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_none.inp b/tests/QS/regtest-ot/He2_none.inp index ecd8c293ea..143350a59c 100644 --- a/tests/QS/regtest-ot/He2_none.inp +++ b/tests/QS/regtest-ot/He2_none.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_none_full_all.inp b/tests/QS/regtest-ot/He2_none_full_all.inp index a62b024d79..512f01687b 100644 --- a/tests/QS/regtest-ot/He2_none_full_all.inp +++ b/tests/QS/regtest-ot/He2_none_full_all.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_none_full_inverse.inp b/tests/QS/regtest-ot/He2_none_full_inverse.inp index 9c17d604bd..3c374d88a1 100644 --- a/tests/QS/regtest-ot/He2_none_full_inverse.inp +++ b/tests/QS/regtest-ot/He2_none_full_inverse.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He2_none_full_single.inp b/tests/QS/regtest-ot/He2_none_full_single.inp index d12c40f8f6..b47f1bb199 100644 --- a/tests/QS/regtest-ot/He2_none_full_single.inp +++ b/tests/QS/regtest-ot/He2_none_full_single.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD CHARGE +1 &MGRID diff --git a/tests/QS/regtest-ot/He_a_x.inp b/tests/QS/regtest-ot/He_a_x.inp index cc4316a9cf..51789b366a 100644 --- a/tests/QS/regtest-ot/He_a_x.inp +++ b/tests/QS/regtest-ot/He_a_x.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_xy.inp b/tests/QS/regtest-ot/He_a_xy.inp index 3c7f5162a6..7b47f561bf 100644 --- a/tests/QS/regtest-ot/He_a_xy.inp +++ b/tests/QS/regtest-ot/He_a_xy.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_xyz.inp b/tests/QS/regtest-ot/He_a_xyz.inp index 0dacb6999e..12ac2c9b7e 100644 --- a/tests/QS/regtest-ot/He_a_xyz.inp +++ b/tests/QS/regtest-ot/He_a_xyz.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_xz.inp b/tests/QS/regtest-ot/He_a_xz.inp index c435b34d02..2488530989 100644 --- a/tests/QS/regtest-ot/He_a_xz.inp +++ b/tests/QS/regtest-ot/He_a_xz.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_y.inp b/tests/QS/regtest-ot/He_a_y.inp index fd9bd7cd26..6f0f524121 100644 --- a/tests/QS/regtest-ot/He_a_y.inp +++ b/tests/QS/regtest-ot/He_a_y.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_yz.inp b/tests/QS/regtest-ot/He_a_yz.inp index 0518e21944..9929a5a05c 100644 --- a/tests/QS/regtest-ot/He_a_yz.inp +++ b/tests/QS/regtest-ot/He_a_yz.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/He_a_z.inp b/tests/QS/regtest-ot/He_a_z.inp index 39d63ed4c8..3e8a655dac 100644 --- a/tests/QS/regtest-ot/He_a_z.inp +++ b/tests/QS/regtest-ot/He_a_z.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-ot/sic_ddapc_rt.inp b/tests/QS/regtest-ot/sic_ddapc_rt.inp index c921f4edf4..f43bd61f60 100644 --- a/tests/QS/regtest-ot/sic_ddapc_rt.inp +++ b/tests/QS/regtest-ot/sic_ddapc_rt.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME C2H4-INIT-RESTART.wfn ROKS CHARGE +1 diff --git a/tests/QS/regtest-ot/sic_energy.inp b/tests/QS/regtest-ot/sic_energy.inp index 912ef10d46..57ac70fad6 100644 --- a/tests/QS/regtest-ot/sic_energy.inp +++ b/tests/QS/regtest-ot/sic_energy.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL CHARGE 1 ! ROKS LSD diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp index 1ce024fdfb..0ccd77df99 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp @@ -6,8 +6,8 @@ &MOMENTS &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt.inp b/tests/QS/regtest-p-efield/H2O-field-gopt.inp index 55077bf1e0..86fb5f9438 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt.inp @@ -5,8 +5,8 @@ &MOMENTS &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-p-efield/H2O-field-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-lsd.inp index f3fa7a6bfd..88154d3b94 100644 --- a/tests/QS/regtest-p-efield/H2O-field-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-lsd.inp @@ -6,8 +6,8 @@ &MOMENTS &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-p-efield/H2O-field.inp b/tests/QS/regtest-p-efield/H2O-field.inp index a28860f73b..d0a0579861 100644 --- a/tests/QS/regtest-p-efield/H2O-field.inp +++ b/tests/QS/regtest-p-efield/H2O-field.inp @@ -5,8 +5,8 @@ &MOMENTS &END &END - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp index 23d8ae1fed..a3e778beb5 100644 --- a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp +++ b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 200 diff --git a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp index e6d84a5174..ed4e49e4cc 100644 --- a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp +++ b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 200 diff --git a/tests/QS/regtest-pexsi/test_pexsi.inp b/tests/QS/regtest-pexsi/test_pexsi.inp index 48a8d86f5b..d9ae9f2ffb 100644 --- a/tests/QS/regtest-pexsi/test_pexsi.inp +++ b/tests/QS/regtest-pexsi/test_pexsi.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON &END &MGRID diff --git a/tests/QS/regtest-pexsi/test_pexsi_md.inp b/tests/QS/regtest-pexsi/test_pexsi_md.inp index f1a0ee326e..61ede1200a 100644 --- a/tests/QS/regtest-pexsi/test_pexsi_md.inp +++ b/tests/QS/regtest-pexsi/test_pexsi_md.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 400 &END MGRID diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp index 5b4690b4ea..5bdc929f34 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD Lowdin &MGRID CUTOFF 200 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 b8163abe77..0c60e1a016 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag.inp b/tests/QS/regtest-plus_u/H2O-rks-diag.inp index 422440d774..ac4b8cd1ec 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken_charges &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp index 013959d0dd..7a9a2a5402 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp @@ -16,8 +16,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-rks-diag-lowdin PLUS_U_METHOD Lowdin &MGRID 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 b9a510aa31..c873923402 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp @@ -16,8 +16,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-rks-diag-mulliken PLUS_U_METHOD mulliken &MGRID diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp index 182bfffc36..04b5bc77e3 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp @@ -16,8 +16,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-rks-diag PLUS_U_METHOD mulliken_charges &MGRID diff --git a/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp b/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp index c715d7e263..6e88d1cf5d 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp b/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp index 58d644b88a..cb8174aedf 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp index 1889273bf9..9a338f8284 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp @@ -16,8 +16,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD Lowdin &MGRID CUTOFF 200 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 ece5e2e985..216cbf71ba 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp @@ -16,8 +16,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag.inp b/tests/QS/regtest-plus_u/H2O-uks-diag.inp index 1b8aed0c4a..c386d6124f 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag.inp @@ -16,8 +16,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken_charges &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp index afcc33c20a..8c65744b7b 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp @@ -18,8 +18,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-uks-diag-lowdin PLUS_U_METHOD Lowdin &MGRID 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 be00dba161..ca30f3abe5 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp @@ -18,8 +18,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-uks-diag-mulliken PLUS_U_METHOD mulliken &MGRID diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp index fd62eefc89..8a4db8539d 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp @@ -18,8 +18,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-uks-diag PLUS_U_METHOD mulliken_charges &MGRID diff --git a/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp b/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp index c3f2e28a15..74066ac518 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp @@ -16,8 +16,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp b/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp index db5cc6a881..7d6d31c1f5 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp @@ -16,8 +16,8 @@ &DFT LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-polar/h2o_LRraman.inp b/tests/QS/regtest-polar/h2o_LRraman.inp index aab2fd1123..48f2cf6604 100644 --- a/tests/QS/regtest-polar/h2o_LRraman.inp +++ b/tests/QS/regtest-polar/h2o_LRraman.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-polar/h2o_LRraman_noort.inp b/tests/QS/regtest-polar/h2o_LRraman_noort.inp index fc316774ac..00cb39801a 100644 --- a/tests/QS/regtest-polar/h2o_LRraman_noort.inp +++ b/tests/QS/regtest-polar/h2o_LRraman_noort.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID diff --git a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp index 85a3f635f6..71f3a8c374 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp @@ -4,8 +4,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp index 4da3e785f1..9b87a528ce 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp @@ -4,8 +4,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-properties/resp/graphite.inp b/tests/QS/regtest-properties/resp/graphite.inp index 9ea45c7fa8..590fc586bc 100644 --- a/tests/QS/regtest-properties/resp/graphite.inp +++ b/tests/QS/regtest-properties/resp/graphite.inp @@ -4,8 +4,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 20 &END MGRID diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp index 782e6483cd..3aa4474370 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp index 6c381f0a92..4a3661c44d 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp index f6cf1ff1a0..22bf477e7b 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp index 0ad663263b..464837861a 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp index d160d147bc..399591ce79 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp index 4219c48717..bb2f357d66 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp index f938778991..de60645bc2 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp index 31c27e4349..1182e2c4a0 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp index 4159ac8815..79958bedd8 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp index fd14532d71..34b50226e4 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp index 479217fc18..36761c217e 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp index ef3cd31db6..8afc620bc2 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp index bf5ba05a37..30f93bee87 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp @@ -17,8 +17,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE +2 diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp index c1e345741a..d596e751ed 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp index 80a4e1a058..6a2a75610b 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp index dabb4f959b..cfa9477ce3 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp index fcaf8b6ede..2502ff83eb 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp @@ -14,8 +14,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER ${PS} &IMPLICIT diff --git a/tests/QS/regtest-rel/Hg_rel.inp b/tests/QS/regtest-rel/Hg_rel.inp index 98ae4d0ccd..5060c57b4b 100644 --- a/tests/QS/regtest-rel/Hg_rel.inp +++ b/tests/QS/regtest-rel/Hg_rel.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD ZORA ZORA_TYPE scMP diff --git a/tests/QS/regtest-rel/h2o-1.inp b/tests/QS/regtest-rel/h2o-1.inp index eefee703ec..08d7137e58 100644 --- a/tests/QS/regtest-rel/h2o-1.inp +++ b/tests/QS/regtest-rel/h2o-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD DKH DKH_ORDER 2 diff --git a/tests/QS/regtest-rel/h2o-2.inp b/tests/QS/regtest-rel/h2o-2.inp index 0df39ed5f0..ed4a7eadbc 100644 --- a/tests/QS/regtest-rel/h2o-2.inp +++ b/tests/QS/regtest-rel/h2o-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD DKH DKH_ORDER 3 diff --git a/tests/QS/regtest-rel/h2o-3.inp b/tests/QS/regtest-rel/h2o-3.inp index a3ac457b30..f728563cde 100644 --- a/tests/QS/regtest-rel/h2o-3.inp +++ b/tests/QS/regtest-rel/h2o-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD ZORA ZORA_TYPE scMP diff --git a/tests/QS/regtest-rel/h2o-4.inp b/tests/QS/regtest-rel/h2o-4.inp index 20559ec92a..6f5d7c7694 100644 --- a/tests/QS/regtest-rel/h2o-4.inp +++ b/tests/QS/regtest-rel/h2o-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD ZORA ZORA_TYPE scMP diff --git a/tests/QS/regtest-rel/h2o-5.inp b/tests/QS/regtest-rel/h2o-5.inp index d9e7e0baa7..c86b03da6b 100644 --- a/tests/QS/regtest-rel/h2o-5.inp +++ b/tests/QS/regtest-rel/h2o-5.inp @@ -3,8 +3,8 @@ &DFT LSD CHARGE +1 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD DKH DKH_ORDER 2 diff --git a/tests/QS/regtest-rel/h2o.inp b/tests/QS/regtest-rel/h2o.inp index eefee703ec..08d7137e58 100644 --- a/tests/QS/regtest-rel/h2o.inp +++ b/tests/QS/regtest-rel/h2o.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &RELATIVISTIC METHOD DKH DKH_ORDER 2 diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp index 3c27d3c76c..02e8eb7a6b 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp index 8f1b55666d..308e8078d2 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp index 44aff0c7a9..b5c45f8f37 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp index 2fe77bc068..0c007c6313 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp index b7c88b3d88..04faffd027 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp index 441f23acdb..4ea2c639d3 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp index 5ef67c68c4..72c45f0591 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp index 9f9e6d64c0..6e29b913ee 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 300 CUTOFF 100 diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp index 9f3e0e8b41..69c28e2721 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp index 55257f0615..6e2b6c4003 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp index 42a7e714b8..4496a2f105 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp @@ -9,8 +9,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 20 diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp index 8694ecc788..c3a63b5e0f 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/HFX_BASIS - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 REL_CUTOFF 50 diff --git a/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp index a2277c0f25..7babac2562 100644 --- a/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp @@ -11,9 +11,9 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/DFTB/scc + PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../../../data/uff_table + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION diff --git a/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp b/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp index 78e0372ddf..d80ad2e65e 100644 --- a/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2-emd.inp b/tests/QS/regtest-rtp-1/H2-emd.inp index bd560cc046..f93c32109c 100644 --- a/tests/QS/regtest-rtp-1/H2-emd.inp +++ b/tests/QS/regtest-rtp-1/H2-emd.inp @@ -7,8 +7,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2-rtp.inp b/tests/QS/regtest-rtp-1/H2-rtp.inp index d426ee65f1..5c9f66edac 100644 --- a/tests/QS/regtest-rtp-1/H2-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2-rtp.inp @@ -7,8 +7,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp index 39beb8374d..1bc810c49f 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp @@ -12,8 +12,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN RESTART_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2plus-emd.inp b/tests/QS/regtest-rtp-1/H2plus-emd.inp index 1e3ab64716..b5ca903d21 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd.inp @@ -9,8 +9,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp index 7cca28e98a..061d99499b 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp @@ -12,8 +12,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN RESTART_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp.inp b/tests/QS/regtest-rtp-1/H2plus-rtp.inp index f262d65349..627c375728 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp.inp @@ -10,8 +10,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield.inp b/tests/QS/regtest-rtp-2/H2-emd-efield.inp index 367dd40ace..fafc897f23 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield.inp @@ -17,8 +17,8 @@ SIGMA [au_t] 0.2 &END &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_CN.inp b/tests/QS/regtest-rtp-2/H2-emd_CN.inp index 4c1be90387..80960b034a 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_CN.inp @@ -9,8 +9,8 @@ ASPC_ORDER 3 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_EM.inp b/tests/QS/regtest-rtp-2/H2-emd_EM.inp index c99da8955c..edf2810724 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_EM.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_EM.inp @@ -9,8 +9,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp index 03d706756d..b2ed5e4716 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp @@ -19,8 +19,8 @@ END_STEP 3 &END &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp index 4e5eab889a..358ccbe156 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp @@ -8,8 +8,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp index 2577677621..0b08670caa 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp @@ -9,8 +9,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN RT_RESTART &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart.inp b/tests/QS/regtest-rtp-2/H2-emd_restart.inp index 264e631ae9..2f4cbc9b05 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart.inp @@ -15,8 +15,8 @@ &END &END &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp index 2367dd14f1..c3d7c85a3d 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp @@ -17,8 +17,8 @@ END_STEP 2 &END &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp index e7e89174c7..dcd9912588 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp @@ -7,8 +7,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp index 7e5f1ef743..e565552840 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp @@ -9,8 +9,8 @@ PROPAGATOR ETRS INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp index 96be178d00..e6ad7eca29 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp @@ -8,8 +8,8 @@ PROPAGATOR ETRS INITIAL_WFN SCF_WFN &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp index e40e968824..9259e7423a 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp @@ -9,8 +9,8 @@ EPS_ITER 1.0E-9 INITIAL_WFN RT_RESTART &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp index 95c53e7135..80e43b2bad 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp @@ -15,8 +15,8 @@ &END &END &END - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-rtp-3/H2O-delta-01.inp b/tests/QS/regtest-rtp-3/H2O-delta-01.inp index fad02c2231..cfce4727ea 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-01.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-01.inp @@ -8,8 +8,8 @@ &DFT CHARGE +1 LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-rtp-3/H2O-delta-02.inp b/tests/QS/regtest-rtp-3/H2O-delta-02.inp index 78bb1d54e6..7d7d8d5df8 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-02.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-02.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-rtp-3/H2O-delta-03.inp b/tests/QS/regtest-rtp-3/H2O-delta-03.inp index 6de6320048..a28bf2e5bf 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-03.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-03.inp @@ -8,8 +8,8 @@ &DFT CHARGE +1 LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-rtp-3/H2O-delta-04.inp b/tests/QS/regtest-rtp-3/H2O-delta-04.inp index ebb4cb24e5..2b35fe8449 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-04.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-04.inp @@ -6,8 +6,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 diff --git a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp index 6807e8f5e0..7e1fb89ec9 100644 --- a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp +++ b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp b/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp index 52bc6c7bd3..72423e4204 100644 --- a/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp +++ b/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-rtp-3/wfn_mix_0.inp b/tests/QS/regtest-rtp-3/wfn_mix_0.inp index 6df352c020..4bcaacf49e 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_0.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID diff --git a/tests/QS/regtest-rtp-3/wfn_mix_1.inp b/tests/QS/regtest-rtp-3/wfn_mix_1.inp index 2239746277..7b3daa0608 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_1.inp @@ -3,8 +3,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID diff --git a/tests/QS/regtest-rtp-3/wfn_mix_2.inp b/tests/QS/regtest-rtp-3/wfn_mix_2.inp index e92f5f9cac..f27aaeff98 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_2.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID CUTOFF 280 diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp index 7a7faac966..c0ef6c0374 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp index 90edaec0ae..084db1ee86 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp @@ -3,8 +3,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc-RESTART.wfn &REAL_TIME_PROPAGATION MAX_ITER 6 diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp index ced1aaed23..e5a31f157a 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp @@ -2,8 +2,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp index 367a0fc653..3242af58f1 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp @@ -4,8 +4,8 @@ METHOD Quickstep &DFT LSD - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc_mark-RESTART.wfn &REAL_TIME_PROPAGATION MAX_ITER 6 diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp index a359491532..fdd9d08041 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp @@ -42,8 +42,8 @@ METHOD Quickstep # STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 NGRIDS 4 diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp index 14414d79e2..2daae147e4 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp @@ -42,8 +42,8 @@ METHOD Quickstep # STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 NGRIDS 4 diff --git a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp index e69e03302e..50a7097ede 100644 --- a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp +++ b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp @@ -42,8 +42,8 @@ METHOD Quickstep # STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 NGRIDS 4 diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp index a24b0a144b..f9c58e45f5 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp @@ -42,8 +42,8 @@ METHOD Quickstep # STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 NGRIDS 4 diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp index 44fcc380c9..471fc8d136 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp @@ -46,8 +46,8 @@ METHOD Quickstep # STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 NGRIDS 4 diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp index 726b6164d7..45ab0695c1 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp @@ -1,4 +1,3 @@ -@SET DPATH ../../../data @SET PROJECT hbn3_1h2o_dipcor_ff @SET RESFILE hbn3_1h2o_dipcor_ff @SET XYZ hbn3x_1h2o.xyz @@ -38,8 +37,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -95,7 +94,7 @@ # &NON_LOCAL # TYPE RVV10 # VERBOSE_OUTPUT -# KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat +# KERNEL_FILE_NAME rVV10_kernel_table.dat # &END NON_LOCAL # &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp index 1d85d7363d..367d5045ea 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp @@ -1,4 +1,3 @@ -@SET DPATH ../../../data @SET PROJECT hbn3_1h2o_dipcor_ff_pyz @SET RESFILE hbn3_1h2o_dipcor_ff_pyz @SET XYZ hbn3x_1h2o_pyz.xyz @@ -38,8 +37,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -95,7 +94,7 @@ # &NON_LOCAL # TYPE RVV10 # VERBOSE_OUTPUT -# KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat +# KERNEL_FILE_NAME rVV10_kernel_table.dat # &END NON_LOCAL # &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp index 6a00ff1910..7f68d30ae2 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp @@ -1,4 +1,3 @@ -@SET DPATH ../../../data @SET PROJECT hbn3_1h2o_ff @SET RESFILE hbn3_1h2o_ff @SET XYZ hbn3x_1h2o.xyz @@ -38,8 +37,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -93,7 +92,7 @@ # &NON_LOCAL # TYPE RVV10 # VERBOSE_OUTPUT -# KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat +# KERNEL_FILE_NAME rVV10_kernel_table.dat # &END NON_LOCAL # &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp index de370dcaf8..08974dcb93 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp @@ -1,4 +1,3 @@ -@SET DPATH ../../../data @SET PROJECT hbn3_1h2o_ff_pyz @SET RESFILE hbn3_1h2o_ff_pyz @SET XYZ hbn3x_1h2o_pyz.xyz @@ -38,8 +37,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -93,7 +92,7 @@ # &NON_LOCAL # TYPE RVV10 # VERBOSE_OUTPUT -# KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat +# KERNEL_FILE_NAME rVV10_kernel_table.dat # &END NON_LOCAL # &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp index bfb84eaefc..c65fecd032 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp @@ -1,4 +1,3 @@ -@SET DPATH ../../../data @SET PROJECT hbn3_1h2o_ff_pyz_2dps @SET RESFILE hbn3_1h2o_ff_pyz_2dps @SET XYZ hbn3x_1h2o_pyz.xyz @@ -38,8 +37,8 @@ &END &END &DFT - BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT - POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID NGRIDS 5 @@ -99,7 +98,7 @@ # &NON_LOCAL # TYPE RVV10 # VERBOSE_OUTPUT -# KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat +# KERNEL_FILE_NAME rVV10_kernel_table.dat # &END NON_LOCAL # &END VDW_POTENTIAL &END XC diff --git a/tests/QS/regtest-sparsity/Ar-ref-1.inp b/tests/QS/regtest-sparsity/Ar-ref-1.inp index 9f44364a38..2507970a66 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-1.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-1.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-sparsity/Ar-ref-2.inp b/tests/QS/regtest-sparsity/Ar-ref-2.inp index 225ac9cf01..de7c578712 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-2.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-2.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-sparsity/Ar-ref-3.inp b/tests/QS/regtest-sparsity/Ar-ref-3.inp index 5b8a787f6d..9a64e18fe1 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-3.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-3.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID @@ -40,7 +40,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-sparsity/Ar-ref-4.inp b/tests/QS/regtest-sparsity/Ar-ref-4.inp index fcc1490095..3eab8c9cbd 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-4.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-4.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID @@ -40,7 +40,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-sparsity/Ar-ref-5.inp b/tests/QS/regtest-sparsity/Ar-ref-5.inp index 2cecf6b03b..0bac5efd12 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-5.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-5.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID @@ -36,7 +36,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-sparsity/Ar-ref-6.inp b/tests/QS/regtest-sparsity/Ar-ref-6.inp index 07a83fc35c..d296553743 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-6.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-6.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID @@ -36,7 +36,7 @@ &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - T_C_G_DATA ../../../data/t_c_g.dat + T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 10 diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp index 2aff432390..0dae3d4c0e 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp index aadf32abb1..2422bce2b5 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp index 21bdf79334..d8451b5729 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-spin-spin-1/he-polar-1.inp b/tests/QS/regtest-spin-spin-1/he-polar-1.inp index e57ddd395c..a49adbf430 100644 --- a/tests/QS/regtest-spin-spin-1/he-polar-1.inp +++ b/tests/QS/regtest-spin-spin-1/he-polar-1.inp @@ -1,7 +1,7 @@ @SET MULTIPLICITY 1 @SET BASIS_SET 6-31G** -@SET BASIS_SET_FILE ../../../data/EMSL_BASIS_SETS -@SET POTENTIAL_FILE ../../../data/POTENTIAL +@SET BASIS_SET_FILE EMSL_BASIS_SETS +@SET POTENTIAL_FILE POTENTIAL @SET LSD T @IF ${MULTIPLICITY}==1 @SET LSD F diff --git a/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp b/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp index e474e129ac..7c4d437c21 100644 --- a/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp +++ b/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp @@ -5,8 +5,8 @@ &END GLOBAL &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp b/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp index f412a81feb..6748404311 100644 --- a/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp +++ b/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp @@ -7,8 +7,8 @@ &DFT LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp b/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp index 373ef2f017..bb69abf9e9 100644 --- a/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp +++ b/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp @@ -22,8 +22,8 @@ METHOD Quickstep STRESS_TENSOR analytical &DFT - BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT - POTENTIAL_FILE_NAME ../../../data/NLCC_POTENTIALS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME NLCC_POTENTIALS &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp index 86225c823a..dff4acefd8 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp index ea63fdcc9b..4628c52251 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp index 4d685fe8c1..ae8c7bbf2f 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp index 9099e37e20..3e1babd9d6 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp index f2f5b72dbd..8fba7df4e5 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp index da8d383a2d..69e4a45eda 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp @@ -7,8 +7,8 @@ METHOD Quickstep &DFT EXCITATIONS tddfpt - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp index 16d4ee7cc9..bf8330e7cb 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp @@ -9,8 +9,8 @@ EXCITATIONS tddfpt LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 &END MGRID diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp index 520ed4fc48..a4ba5f47ce 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp @@ -9,8 +9,8 @@ EXCITATIONS tddfpt LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp index 017bd9020e..0efab81fd0 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp @@ -9,8 +9,8 @@ EXCITATIONS tddfpt LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 &END MGRID diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp index 56c63673ce..96e0bc146e 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp @@ -9,8 +9,8 @@ EXCITATIONS tddfpt LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 &END MGRID diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp index 5d75a355f5..1b5fc53371 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp @@ -9,8 +9,8 @@ EXCITATIONS tddfpt LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 &END MGRID diff --git a/tests/QS/regtest-xc/PBE_deriv.inc b/tests/QS/regtest-xc/PBE_deriv.inc index d4958dc797..42edbba4d4 100644 --- a/tests/QS/regtest-xc/PBE_deriv.inc +++ b/tests/QS/regtest-xc/PBE_deriv.inc @@ -31,9 +31,9 @@ &END PBE &END XC_FUNCTIONAL &END XC - BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS MULTIPLICITY $MULT - POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_POTENTIALS @IF $MULT == 1 UKS FALSE diff --git a/tests/QS/regtest-xc/PBE_energy.inc b/tests/QS/regtest-xc/PBE_energy.inc index 962ac595b9..b547aa537c 100644 --- a/tests/QS/regtest-xc/PBE_energy.inc +++ b/tests/QS/regtest-xc/PBE_energy.inc @@ -4,7 +4,7 @@ &ATOM &AE_BASIS BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME ../../../data/BASIS_SET + BASIS_SET_FILE_NAME BASIS_SET BASIS_SET DZVP-ALL &END AE_BASIS &METHOD diff --git a/tests/SCPTB/regtest-1/h2.inp b/tests/SCPTB/regtest-1/h2.inp index 3aad4b3510..cd0379290f 100644 --- a/tests/SCPTB/regtest-1/h2.inp +++ b/tests/SCPTB/regtest-1/h2.inp @@ -5,7 +5,7 @@ &SCPTB DISPERSION .FALSE. DO_EWALD .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/he.inp b/tests/SCPTB/regtest-1/he.inp index e73e5719eb..70fefbce50 100644 --- a/tests/SCPTB/regtest-1/he.inp +++ b/tests/SCPTB/regtest-1/he.inp @@ -5,7 +5,7 @@ &SCPTB DISPERSION .FALSE. DO_EWALD .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml STO_NG 6 &END SCPTB &END QS diff --git a/tests/SCPTB/regtest-1/hf_1.inp b/tests/SCPTB/regtest-1/hf_1.inp index db28fc3e54..f9168d55a7 100644 --- a/tests/SCPTB/regtest-1/hf_1.inp +++ b/tests/SCPTB/regtest-1/hf_1.inp @@ -4,10 +4,10 @@ METHOD SCPTB &SCPTB DISPERSION .TRUE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/hf_2.inp b/tests/SCPTB/regtest-1/hf_2.inp index 2a25aa3e2b..732eedaa64 100644 --- a/tests/SCPTB/regtest-1/hf_2.inp +++ b/tests/SCPTB/regtest-1/hf_2.inp @@ -4,10 +4,10 @@ METHOD SCPTB &SCPTB DISPERSION .TRUE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/hf_3.inp b/tests/SCPTB/regtest-1/hf_3.inp index b4c5918a4b..cd2fdf0bae 100644 --- a/tests/SCPTB/regtest-1/hf_3.inp +++ b/tests/SCPTB/regtest-1/hf_3.inp @@ -4,10 +4,10 @@ METHOD SCPTB &SCPTB DISPERSION .TRUE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .TRUE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/hf_4.inp b/tests/SCPTB/regtest-1/hf_4.inp index 57b670385d..726fbcdaef 100644 --- a/tests/SCPTB/regtest-1/hf_4.inp +++ b/tests/SCPTB/regtest-1/hf_4.inp @@ -4,10 +4,10 @@ METHOD SCPTB &SCPTB DISPERSION .TRUE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .TRUE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/si_0.inp b/tests/SCPTB/regtest-1/si_0.inp index fd5b97e57f..1775286235 100644 --- a/tests/SCPTB/regtest-1/si_0.inp +++ b/tests/SCPTB/regtest-1/si_0.inp @@ -5,11 +5,11 @@ EXTRAPOLATION USE_GUESS &SCPTB DISPERSION .FALSE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCC .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/si_1.inp b/tests/SCPTB/regtest-1/si_1.inp index afde72c57a..7058b753ad 100644 --- a/tests/SCPTB/regtest-1/si_1.inp +++ b/tests/SCPTB/regtest-1/si_1.inp @@ -5,11 +5,11 @@ EXTRAPOLATION USE_GUESS &SCPTB DISPERSION .FALSE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCC .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/si_2.inp b/tests/SCPTB/regtest-1/si_2.inp index a7d02f6a71..99ce6c83aa 100644 --- a/tests/SCPTB/regtest-1/si_2.inp +++ b/tests/SCPTB/regtest-1/si_2.inp @@ -5,11 +5,11 @@ EXTRAPOLATION USE_GUESS &SCPTB DISPERSION .FALSE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCC .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/si_3.inp b/tests/SCPTB/regtest-1/si_3.inp index db497cdbac..5db68af479 100644 --- a/tests/SCPTB/regtest-1/si_3.inp +++ b/tests/SCPTB/regtest-1/si_3.inp @@ -5,11 +5,11 @@ EXTRAPOLATION USE_GUESS &SCPTB DISPERSION .FALSE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCC .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SCPTB/regtest-1/si_4.inp b/tests/SCPTB/regtest-1/si_4.inp index d44e1a8d83..4ba1a0a728 100644 --- a/tests/SCPTB/regtest-1/si_4.inp +++ b/tests/SCPTB/regtest-1/si_4.inp @@ -5,11 +5,11 @@ EXTRAPOLATION USE_GUESS &SCPTB DISPERSION .FALSE. - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat DO_EWALD .FALSE. DO_SCC .FALSE. DO_SCP .FALSE. - PARAMETER_FILE_NAME ../../../data/nm12_parameters.xml + PARAMETER_FILE_NAME nm12_parameters.xml &END SCPTB &END QS &SCF diff --git a/tests/SE/regtest-2/2h2o_disp1.inp b/tests/SE/regtest-2/2h2o_disp1.inp index 294004418f..b9834e5fdf 100644 --- a/tests/SE/regtest-2/2h2o_disp1.inp +++ b/tests/SE/regtest-2/2h2o_disp1.inp @@ -8,7 +8,7 @@ DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END &END QS &SCF diff --git a/tests/SE/regtest-2/2h2o_disp2.inp b/tests/SE/regtest-2/2h2o_disp2.inp index 41203372a6..0a932ff4b3 100644 --- a/tests/SE/regtest-2/2h2o_disp2.inp +++ b/tests/SE/regtest-2/2h2o_disp2.inp @@ -8,7 +8,7 @@ DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END &END QS &SCF diff --git a/tests/SE/regtest-2/2h2o_disp3.inp b/tests/SE/regtest-2/2h2o_disp3.inp index ed36a4e594..a7af42f359 100644 --- a/tests/SE/regtest-2/2h2o_disp3.inp +++ b/tests/SE/regtest-2/2h2o_disp3.inp @@ -8,7 +8,7 @@ DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END &END QS &SCF diff --git a/tests/TAMC/regtest/dimer.inp b/tests/TAMC/regtest/dimer.inp index 722d9590c9..364aeaed32 100644 --- a/tests/TAMC/regtest/dimer.inp +++ b/tests/TAMC/regtest/dimer.inp @@ -41,8 +41,8 @@ Stress_tensor analytical &DFT ! dft settings Charge 0 - BASIS_SET_FILE_NAME ../../../data/BASIS_SET - POTENTIAL_FILE_NAME ../../../data/POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &QS Eps_default 1.0e-12 Extrapolation ASPC diff --git a/tools/regtesting/do_regtest b/tools/regtesting/do_regtest index 5973f9c3b5..bc5febc17b 100755 --- a/tools/regtesting/do_regtest +++ b/tools/regtesting/do_regtest @@ -601,16 +601,6 @@ cp -rpl ${dir_base}/${cp2k_dir}/tests ${dir_out}/tests || ( \ printf "done!\n" -printf "Copying data into working directory ... " -cp -al ${dir_base}/${cp2k_dir}/data ${dir_out}/data || \ -cp -rpl ${dir_base}/${cp2k_dir}/data ${dir_out}/data || ( \ - echo "Could not copy data directory as hard link" - echo "Using normal copy instead." - sleep 10 - cp -rp ${dir_base}/${cp2k_dir}/data/* ${dir_out}/data -) -printf "done!\n" - # # preprocess the restrict directories if the retest is enabled #