diff --git a/tests/ATOM/regtest-1/TEST_FILES_RESET b/tests/ATOM/regtest-1/TEST_FILES_RESET deleted file mode 100644 index 485c18666c..0000000000 --- a/tests/ATOM/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,328 +0,0 @@ -# -Al.inp -# bug fix B97 -K.inp -Pu.inp -# corect B97 call -K.inp -Pu.inp -# DKH(0) and DKH(1) -La.inp -Cm.inp -# new defaults and some bug fixes -Ac.inp 35 -Ag.inp 35 -Al.inp 35 -Am.inp 35 -Ar.inp 35 -As.inp 35 -At.inp 35 -Au.inp 35 -Ba.inp 35 -Be.inp 35 -Bi.inp 35 -B.inp 35 -Bk.inp 35 -Br.inp 35 -Ca.inp 35 -Cd.inp 35 -Ce.inp 35 -Cf.inp 35 -C.inp 35 -Cl.inp 35 -Cm.inp 35 -Co.inp 35 -Cr.inp 35 -Cs.inp 35 -Cu.inp 35 -Dy.inp 35 -Er.inp 35 -Es.inp 35 -Eu.inp 35 -Fe.inp 35 -F.inp 35 -Fm.inp 35 -Fr.inp 35 -Ga.inp 35 -Gd.inp 35 -Ge.inp 35 -He.inp 35 -Hf.inp 35 -Hg.inp 35 -H.inp 35 -Ho.inp 35 -I.inp 35 -In.inp 35 -Ir.inp 35 -K.inp 35 -Kr.inp 35 -La.inp 35 -Li.inp 35 -Lr.inp 35 -Lu.inp 35 -Md.inp 35 -Mg.inp 35 -Mn.inp 35 -Mo.inp 35 -Na.inp 35 -Nb.inp 35 -Nd.inp 35 -Ne.inp 35 -Ni.inp 35 -N.inp 35 -No.inp 35 -Np.inp 35 -O.inp 35 -Os.inp 35 -Pa.inp 35 -Pb.inp 35 -Pd.inp 35 -P.inp 35 -Pm.inp 35 -Po.inp 35 -Pr.inp 35 -Pt.inp 35 -Pu.inp 35 -Ra.inp 35 -Rb.inp 35 -Re.inp 35 -Rh.inp 35 -Rn.inp 35 -Ru.inp 35 -Sb.inp 35 -Sc.inp 35 -Se.inp 35 -Si.inp 35 -S.inp 35 -Sm.inp 35 -Sn.inp 35 -Sr.inp 35 -Ta.inp 35 -Tb.inp 35 -Tc.inp 35 -Te.inp 35 -Th.inp 35 -Ti.inp 35 -Tl.inp 35 -Tm.inp 35 -U.inp 35 -V.inp 35 -W.inp 35 -Xe.inp 35 -Yb.inp 35 -Y.inp 35 -Zn.inp 35 -Zr.inp 35 -# bug fix numeric exchange -Mo.inp 35 -Ga.inp 35 -# new default eps_eigenvalue -Ac.inp 35 -Ag.inp 35 -Al.inp 35 -Am.inp 35 -Ar.inp 35 -As.inp 35 -At.inp 35 -Au.inp 35 -Ba.inp 35 -Be.inp 35 -Bi.inp 35 -B.inp 35 -Bk.inp 35 -Br.inp 35 -Ca.inp 35 -Cd.inp 35 -Ce.inp 35 -Cf.inp 35 -C.inp 35 -Cl.inp 35 -Cm.inp 35 -Co.inp 35 -Cr.inp 35 -Cs.inp 35 -Cu.inp 35 -Dy.inp 35 -Er.inp 35 -Es.inp 35 -Eu.inp 35 -Fe.inp 35 -F.inp 35 -Fm.inp 35 -Fr.inp 35 -Ga.inp 35 -Gd.inp 35 -Ge.inp 35 -He.inp 35 -Hf.inp 35 -Hg.inp 35 -H.inp 35 -Ho.inp 35 -I.inp 35 -In.inp 35 -Ir.inp 35 -K.inp 35 -Kr.inp 35 -La.inp 35 -Li.inp 35 -Lr.inp 35 -Lu.inp 35 -Md.inp 35 -Mg.inp 35 -Mn.inp 35 -Mo.inp 35 -Na.inp 35 -Nb.inp 35 -Nd.inp 35 -Ne.inp 35 -Ni.inp 35 -N.inp 35 -No.inp 35 -Np.inp 35 -O.inp 35 -Os.inp 35 -Pa.inp 35 -Pb.inp 35 -Pd.inp 35 -P.inp 35 -Pm.inp 35 -Po.inp 35 -Pr.inp 35 -Pt.inp 35 -Pu.inp 35 -Ra.inp 35 -Rb.inp 35 -Re.inp 35 -Rh.inp 35 -Rn.inp 35 -Ru.inp 35 -Sb.inp 35 -Sc.inp 35 -Se.inp 35 -Si.inp 35 -S.inp 35 -Sm.inp 35 -Sn.inp 35 -Sr.inp 35 -Ta.inp 35 -Tb.inp 35 -Tc.inp 35 -Te.inp 35 -Th.inp 35 -Ti.inp 35 -Tl.inp 35 -Tm.inp 35 -U.inp 35 -V.inp 35 -W.inp 35 -Xe.inp 35 -Yb.inp 35 -Y.inp 35 -Zn.inp 35 -Zr.inp 35 -# Numerics differences due to different distribution -Er.inp -# New diagonalization routine -Ac.inp -Ag.inp -Al.inp -Am.inp -Ar.inp -As.inp -At.inp -Au.inp -Ba.inp -Be.inp -Bi.inp -B.inp -Bk.inp -Br.inp -Ca.inp -Cd.inp -Ce.inp -Cf.inp -C.inp -Cl.inp -Cm.inp -Co.inp -Cr.inp -Cs.inp -Cu.inp -Dy.inp -Er.inp -Es.inp -Eu.inp -Fe.inp -F.inp -Fm.inp -Fr.inp -Ga.inp -Gd.inp -Ge.inp -He.inp -Hf.inp -Hg.inp -H.inp -Ho.inp -I.inp -In.inp -Ir.inp -K.inp -Kr.inp -La.inp -Li.inp -Lr.inp -Lu.inp -Md.inp -Mg.inp -Mn.inp -Mo.inp -Na.inp -Nb.inp -Nd.inp -Ne.inp -Ni.inp -N.inp -No.inp -Np.inp -O.inp -Os.inp -Pa.inp -Pb.inp -Pd.inp -P.inp -Pm.inp -Po.inp -Pr.inp -Pt.inp -Pu.inp -Ra.inp -Rb.inp -Re.inp -Rh.inp -Rn.inp -Ru.inp -Sb.inp -Sc.inp -Se.inp -Si.inp -S.inp -Sm.inp -Sn.inp -Sr.inp -Ta.inp -Tb.inp -Tc.inp -Te.inp -Th.inp -Ti.inp -Tl.inp -Tm.inp -U.inp -V.inp -W.inp -Xe.inp -Yb.inp -Y.inp -Zn.inp -Zr.inp diff --git a/tests/ATOM/regtest-2/TEST_FILES_RESET b/tests/ATOM/regtest-2/TEST_FILES_RESET deleted file mode 100644 index 0d0628b1f6..0000000000 --- a/tests/ATOM/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,64 +0,0 @@ -H.inp 35 -He_1.inp 35 -He_2.inp 35 -He_3.inp 35 -He_4.inp 35 -He_5.inp 35 -F_1.inp 35 -F_2.inp 35 -F_3.inp 35 -F_4.inp 35 -F_5.inp 35 -U.inp 35 -# reset after bug fix -H.inp 35 -He_1.inp 35 -He_2.inp 35 -He_3.inp 35 -He_4.inp 35 -He_5.inp 35 -F_1.inp 35 -F_2.inp 35 -F_3.inp 35 -F_4.inp 35 -F_5.inp 35 -U.inp 35 -# New default eps_eigenvalue -H.inp 35 -U.inp 35 -# new diagonalization routine -H.inp -He_1.inp -He_2.inp -He_3.inp -He_4.inp -He_5.inp -F_1.inp -F_2.inp -F_3.inp -F_4.inp -F_5.inp -U.inp -Ru.inp -Ru_basis.inp -atom_1.inp -atom_2.inp -atom_3.inp -atom_4.inp -atom_5.inp -atom_c1.inp -atom_c2.inp -atom_c3.inp -atom_c4.inp -atom_c5.inp -slater_0.inp -slater_1.inp -slater_2.inp -slater_3.inp -slater_4.inp -slater_5.inp -slater_6.inp -slater_7.inp -slater_8.inp -slater_9.inp -Hg.inp diff --git a/tests/ATOM/regtest-libxc/TEST_FILES_RESET b/tests/ATOM/regtest-libxc/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES_RESET b/tests/ATOM/regtest-pseudo/TEST_FILES_RESET deleted file mode 100644 index c2ced154ef..0000000000 --- a/tests/ATOM/regtest-pseudo/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -# -O_KG.inp -# new diagonalization routine -C-HF-q4.inp -H-B3LYP-q1.inp -O-B97-q6.inp -O-PBE0-q6.inp -O_KG.inp diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES_RESET b/tests/DFTB/regtest-nonscc/TEST_FILES_RESET deleted file mode 100644 index 0681ef5d3e..0000000000 --- a/tests/DFTB/regtest-nonscc/TEST_FILES_RESET +++ /dev/null @@ -1,102 +0,0 @@ -# -# add files to be reset here -# -h2o-32_3.inp -# -ch2o-1.inp -ch2o-2.inp -ch2o-3.inp -h2-1.inp -h2-2.inp -h2-3.inp -h2-4.inp -h2o-32_1.inp -h2o-32_2.inp -h2o-32_3.inp -h2o-32_4.inp -MoS.inp -n2.inp -s2.inp -# -MoS.inp -# reduce test size -h2o-32_1.inp -h2o-32_2.inp -h2o-32_3.inp -h2o-32_4.inp -#new tests -ch2o-r.inp -#reset for RESTART file option -ch2o-1.inp -ch2o-2.inp -ch2o-3.inp -ch2o-r.inp -# -n2.inp -# -n2.inp -# -h2o-32_1.inp -# -h2o-32_2.inp -# -h2o-32_3.inp -# -h2o-32_4.inp -# Merging behavior of all optimizer. one more step of energy evaluation after convergence. -n2.inp -# CODATA 2006 -ch2o-1.inp -ch2o-3.inp -ch2o-r.inp -h2-1.inp -h2-2.inp -h2-3.inp -h2-4.inp -h2o-32_1.inp -h2o-32_2.inp -h2o-32_3.inp -h2o-32_4.inp -MoS.inp -# ASPC reset -n2.inp -# bug fix DOF for linear molecules -h2-4.inp -# -n2.inp -# Update of atomic weights -h2-4.inp -h2o-32_1.inp -h2o-32_2.inp -h2o-32_3.inp -h2o-32_4.inp -# Bug fix self term of dispersion energy -ch2o-3.inp -ch2o-r.inp -MoS.inp -# direct regtest of differences between numerical and analytical stress tensor -h2o-32_4.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-2.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-3.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-r.inp -# improved BFGS and CELL_OPT, new defaults -n2.inp -# improved BFGS and CELL_OPT, new defaults -s2.inp -# stabilize BFGS with model Hessian -ch2o-2.inp -# stabilize BFGS with model Hessian -ch2o-3.inp -# stabilize BFGS with model Hessian -ch2o-r.inp -# stabilize BFGS with model Hessian -n2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-3.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-r.inp diff --git a/tests/DFTB/regtest-scc-2/TEST_FILES_RESET b/tests/DFTB/regtest-scc-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/DFTB/regtest-scc/TEST_FILES_RESET b/tests/DFTB/regtest-scc/TEST_FILES_RESET deleted file mode 100644 index 7f6124c5fd..0000000000 --- a/tests/DFTB/regtest-scc/TEST_FILES_RESET +++ /dev/null @@ -1,293 +0,0 @@ -# -# add files to be reset here -# -h2o-1.inp -h2o-4.inp -h2o-5.inp -# -ch2o-1.inp -ch2o-2.inp -ch2o-3.inp -ch2o-4.inp -ch2o-5.inp -ch2o.inp -co.inp -h2o-1.inp -h2o-2.inp -h2o-3.inp -h2o-4.inp -h2o.inp -# reduce test size -h2o-2.inp -h2o-3.inp -h2o-4.inp -# reduce test size -h2o-1.inp -# -ch2o-5.inp -# -h2o-3.inp -# new tests -ch2o-r.inp -ch2o-p.inp -# -ch2o.inp -# new tests -ch2o-ot1.inp -ch2o-ot2.inp -ch2o-ot3.inp -ch2o-ot4.inp -ch2o-ot5.inp -ch2o-ot6.inp -#new -h2o-5.inp -# use new default alpha for ewald sums -h2o-1.inp -h2o-2.inp -h2o-3.inp -h2o-4.inp -h2o.inp -h2o-5.inp -ch2o-2.inp -ch2o-3.inp -# -ch2o-1.inp -# -ch2o-3.inp -# -ch2o-5.inp -# -ch2o-r.inp -# -h2o-1.inp -# -h2o-2.inp -# -h2o-3.inp -# -h2o-4.inp -# -h2o-5.inp -# -ch2o-1.inp -# -ch2o-3.inp -# -ch2o-5.inp -# -ch2o-r.inp -# -h2o-1.inp -# -h2o-2.inp -# -h2o-3.inp -# -h2o-4.inp -# -h2o-5.inp -# -h2o-1.inp -# -h2o-2.inp -# -h2o-3.inp -# -h2o-4.inp -# -h2o-5.inp -# Merging behavior of all optimizer. one more step of energy evaluation after convergence. -ch2o-5.inp -# CODATA 2006 -ch2o-2.inp -ch2o-3.inp -ch2o-4.inp -ch2o-5.inp -ch2o.inp -ch2o-ot1.inp -ch2o-ot2.inp -ch2o-ot3.inp -ch2o-ot4.inp -ch2o-ot5.inp -ch2o-ot6.inp -ch2o-p.inp -ch2o-r.inp -co.inp -h2o-1.inp -h2o-2.inp -h2o-3.inp -h2o-4.inp -h2o-5.inp -h2o.inp -test-lsd.inp -# -ch2o-ot4.inp -# constant rootpi corrected -h2o-1.inp -h2o-2.inp -h2o-3.inp -h2o-4.inp -h2o-5.inp -# ASPC reset -ch2o-1.inp -# ASPC reset -ch2o-3.inp -# ASPC reset -ch2o-5.inp -# ASPC reset -h2o_hb_corr.inp -#syevd -co.inp -# dispersion bug -h2o.inp -h2o_hb_corr.inp -# -ch2o-ot1.inp -ch2o-ot2.inp -ch2o-ot3.inp -ch2o-ot4.inp -ch2o-ot5.inp -# Numerics changes due to different distributions -ch2o-ot1.inp -# Numerics changes due to different distributions -ch2o-ot2.inp -# Numerics changes due to different distributions -ch2o-ot3.inp -# Numerics changes due to different distributions -ch2o-ot4.inp -# turned on dbcsr_multiply_fm_fm_t -ch2o-5.inp -# turned on dbcsr_multiply_fm_fm_t -h2o-3.inp -# more to reset -ch2o-4.inp -test-lsd.inp -# -ch2o-ot5.inp -# Numerics -ch2o-4.inp -# -ch2o-4.inp -# -ch2o-5.inp -# -h2o-3.inp -# -ch2o-ot1.inp -# -ch2o-ot2.inp -# -ch2o-ot3.inp -# -ch2o-ot4.inp -# -ch2o-ot5.inp -# -ch2o-ot6.inp -# -test-lsd.inp -# Update of atomic weights -h2o-1.inp -h2o-2.inp -h2o-3.inp -h2o-4.inp -h2o-5.inp -# Bug fix self term of dispersion energy -ch2o-2.inp -ch2o-3.inp -ch2o-4.inp -ch2o-5.inp -ch2o.inp -ch2o-r.inp -ch2o-p.inp -h2o.inp -h2o_hb_corr.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-1.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-3.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-5.inp -# improved BFGS and CELL_OPT, new defaults -ch2o.inp -# improved BFGS and CELL_OPT, new defaults -ch2o-r.inp -# improved BFGS and CELL_OPT, new defaults -fa_atprop.inp -# stabilize BFGS with model Hessian -ch2o-1.inp -# stabilize BFGS with model Hessian -ch2o-3.inp -# stabilize BFGS with model Hessian -ch2o-5.inp -# stabilize BFGS with model Hessian -ch2o.inp -# stabilize BFGS with model Hessian -fa_atprop.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-1.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-3.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o-5.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o.inp -# BFGS fix atoms parallel bug fix + tiny improvement -fa_atprop.inp -# stress parallel -h2o-1.inp -h2o-4.inp -h2o-5.inp -h2o_atprop.inp -# forgot to specify test type -h2o_emd.inp -h2o_rtp.inp -# new force routines (numerics) -h2o_emd.inp -c2h2_emd_mix.inp -# correct wrong reference -h2o_disp1.inp -# correct input of B3 parameters -h2o-6.inp -h2o-7.inp -#change in numerics -h2o-6.inp.out -# -h2o-6.inp -# -ch2o-ot3.inp -# remove hamiltonian filtering for non ls emd -c2h2_emd_mix.inp -# change of sign for 3rd order term -h2o-6.inp -h2o-7.inp -# new C9 code, new CN function -h2o_disp1.inp -h2o_disp2.inp -h2o_disp3.inp -h2o-6.inp -h2o-7.inp -# Bug fix for NPT (update Ewald) -h2o-1.inp -h2o-4.inp -h2o-5.inp -h2o-7.inp -h2o_atprop.inp -#do not accumulate shift in outer scf preconditioner -ch2o-ot3.inp -#do not accumulate shift in outer scf preconditioner -h2o-6.inp -#do not accumulate shift in outer scf preconditioner -h2o-7.inp -#improvements to full_single inverse -ch2o-ot3.inp -h2o-7.inp -reset tests for vector transfer -h2o-7.inp -new defaults for preconditioner -ch2o-ot1.inp -ch2o-ot3.inp -new defaults for preconditioner -h2o-7.inp -#fix for generalized arnoldi ev -h2o-7.inp diff --git a/tests/FARMING/regtest-1/TEST_FILES_RESET b/tests/FARMING/regtest-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/FE/regtest-1/TEST_FILES_RESET b/tests/FE/regtest-1/TEST_FILES_RESET deleted file mode 100644 index 49bbd493f6..0000000000 --- a/tests/FE/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,32 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -Solv_alch_chng.inp -# -Solv_alch_chng_dist.inp -# -Solv_alch_chng_simpl.inp -# CODATA 2006 -Solv_alch_chng_dist.inp -Solv_alch_chng.inp -Solv_alch_chng_simpl.inp -# eps0 -Solv_alch_chng.inp -Solv_alch_chng_dist.inp -Solv_alch_chng_simpl.inp -# numerics -Solv_alch_chng_dist.inp -Solv_alch_chng.inp -Solv_alch_chng_simpl.inp -# analytic electrostatic in Fist -Solv_alch_chng_dist.inp -Solv_alch_chng.inp -Solv_alch_chng_simpl.inp -# Update of atomic weights -Solv_alch_chng.inp -Solv_alch_chng_dist.inp -Solv_alch_chng_simpl.inp -# Numerical noise due to fixing of two single-precision constants -Solv_alch_chng.inp -Solv_alch_chng_dist.inp -Solv_alch_chng_simpl.inp diff --git a/tests/FE/regtest-2/TEST_FILES_RESET b/tests/FE/regtest-2/TEST_FILES_RESET deleted file mode 100644 index d6ff784133..0000000000 --- a/tests/FE/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,16 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -Solv_alch_chng.inp -# CODATA 2006 -Solv_alch_chng.inp -# eps0 -Solv_alch_chng.inp -# numerics -Solv_alch_chng.inp -# analytic electrostatic in Fist -Solv_alch_chng.inp -# Numerical noise due to fixing of two single-precision constants -Solv_alch_chng.inp -# Numerical changes due to new implementation of 14 nonboned terms -Solv_alch_chng.inp diff --git a/tests/FE/regtest-3/TEST_FILES_RESET b/tests/FE/regtest-3/TEST_FILES_RESET deleted file mode 100644 index 9142654f53..0000000000 --- a/tests/FE/regtest-3/TEST_FILES_RESET +++ /dev/null @@ -1,27 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -Solv_alch_chng.inp -# -Solv_alch_chng_res.inp -# CODATA 2006 -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# eps0 -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# numerics -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# analytic electrostatic in Fist -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# Update of atomic weights -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# Numerical noise due to fixing of two single-precision constants -Solv_alch_chng.inp -Solv_alch_chng_res.inp -# Numerical changes due to new implementation of 14 nonboned terms -Solv_alch_chng.inp -Solv_alch_chng_res.inp diff --git a/tests/Fist/regtest-1-1/TEST_FILES_RESET b/tests/Fist/regtest-1-1/TEST_FILES_RESET deleted file mode 100644 index e61c961331..0000000000 --- a/tests/Fist/regtest-1-1/TEST_FILES_RESET +++ /dev/null @@ -1,6 +0,0 @@ -# -pot_ub.inp -# -pot_onfo.inp -# -pot_onfo_elec.inp diff --git a/tests/Fist/regtest-1-2/TEST_FILES_RESET b/tests/Fist/regtest-1-2/TEST_FILES_RESET deleted file mode 100644 index 5439845c50..0000000000 --- a/tests/Fist/regtest-1-2/TEST_FILES_RESET +++ /dev/null @@ -1,24 +0,0 @@ -# -butane.inp -# -deca_ala.inp -# -deca_ala2.inp -# -deca_ala2_xyz.inp -# -deca_ala2_xyz_pdb.inp -# -deca_ala3.inp -# -deca_ala_reftraj.inp -# -deca_ala4.inp -# -deca_ala_reftraj2.inp -# -deca_ala_reftraj3.inp -# -deca_ala5.inp -# -deca_ala_intern.inp diff --git a/tests/Fist/regtest-1-3/TEST_FILES_RESET b/tests/Fist/regtest-1-3/TEST_FILES_RESET deleted file mode 100644 index 5897942f1a..0000000000 --- a/tests/Fist/regtest-1-3/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# -deca_ala_include.inp diff --git a/tests/Fist/regtest-1-4/TEST_FILES_RESET b/tests/Fist/regtest-1-4/TEST_FILES_RESET deleted file mode 100644 index 32a00b02c1..0000000000 --- a/tests/Fist/regtest-1-4/TEST_FILES_RESET +++ /dev/null @@ -1,14 +0,0 @@ -# Revision of cp2k_debug -multipole_ch_dip.dbg_st.inp -multipole_ch_dip_qu.dbg_st.inp -multipole_ch_qu.dbg_st.inp -multipole_charge.dbg_st.inp -multipole_dip_qu.dbg_st.inp -multipole_dipole.dbg_st.inp -multipole_quadrupole.dbg_st.inp -#fix for generalized arnoldi ev -water_charge_no_array.inp -# -deca_ala_avg2.inp -# -deca_ala_noavg.inp diff --git a/tests/Fist/regtest-10/TEST_FILES_RESET b/tests/Fist/regtest-10/TEST_FILES_RESET deleted file mode 100644 index 0c6fee56e6..0000000000 --- a/tests/Fist/regtest-10/TEST_FILES_RESET +++ /dev/null @@ -1,92 +0,0 @@ -# Numerics -nh3-meta-4.inp -# bug fix reflective walls -nh3-meta-2.inp -# CODATA 2006 -ar3_angvel_zero_000.inp -ar3_angvel_zero_001.inp -ar3_angvel_zero_002.inp -nh3-meta-0.inp -nh3-meta-1.inp -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -water_2_angvel_zero_000.inp -water_2_angvel_zero_001.inp -water_2_angvel_zero_002.inp -# bug fix for torsion metavar -nh3-meta-3.inp -nh3-meta-4.inp -# eps0 -water_2_angvel_zero_001.inp -water_2_angvel_zero_002.inp -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -# numerics after new units converter -nh3-meta-3.inp -nh3-meta-4.inp -# numerics after new units converter -nh3-meta-2.inp -# numerical instabilities -nh3-meta-3.inp -nh3-meta-4.inp -# numerics -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -# -nh3-meta-0.inp -# adding hills energy to the total energy -c60_meta_lagr.inp -nh3-meta-0.inp -nh3-meta-1.inp -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -# walls energy -nh3-meta-4.inp -# -nh3-meta-3.inp -# -nh3-meta-4.inp -# -nh3-meta-3.inp -nh3-meta-4.inp -# analytic electrostatic in Fist -2gly_mtd_dprmsd.inp -2gly_mtd_rp_dp_rmsd.inp -2gly_mtd_rprmsd.inp -nh3-meta-0.inp -nh3-meta-1.inp -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -water_2_angvel_zero_001.inp -water_2_angvel_zero_002.inp -# position along the path normalized -2gly_mtd_rprmsd.inp -2gly_mtd_dprmsd.inp -2gly_mtd_rp_dp_rmsd.inp -# Update of atomic weights -water_2_angvel_zero_000.inp -water_2_angvel_zero_001.inp -water_2_angvel_zero_002.inp -c60_pl_pl_angl1_restr.inp -c60_pl_pl_angl2_restr.inp -c60_meta_lagr.inp -# Numerical noise due to fixing of two single-precision constants -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -2gly_mtd_rp_dp_rmsd.inp -2gly_mtd_rprmsd.inp -2gly_mtd_dprmsd.inp -# Atomic energy and stress properties -nh3-meta-3.inp -# Improve numerical stability -nh3-meta-2.inp -nh3-meta-3.inp -nh3-meta-4.inp -# Numerics -nh3-meta-2.inp diff --git a/tests/Fist/regtest-11/TEST_FILES_RESET b/tests/Fist/regtest-11/TEST_FILES_RESET deleted file mode 100644 index c5cc5eaad0..0000000000 --- a/tests/Fist/regtest-11/TEST_FILES_RESET +++ /dev/null @@ -1,93 +0,0 @@ -# -# bug fix when interaction radius is larger than cell size -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -# CODATA 2006 -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -# eps0 -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_CSVR_gen_noCNS3.inp -H2O-32_NVT_NOSE_gen_noCNS0.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -# analytic electrostatic in Fist -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_CSVR_gen_noCNS3.inp -H2O-32_NVT_NOSE_gen_noCNS0.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -# Update of atomic weights -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_NOSE_gen_noCNS0.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -H2O-32_NVT_CSVR_gen_noCNS3.inp -# Numerical noise due to fixing of two single-precision constants -H2O-32_NVT_CSVR_gen1.inp -H2O-32_NVT_CSVR_gen2.inp -H2O-32_NVT_CSVR_gen3.inp -H2O-32_NVT_NOSE_gen_noCNS0.inp -H2O-32_NVT_CSVR_gen_noCNS1.inp -H2O-32_NVT_CSVR_gen_noCNS1_R.inp -H2O-32_NVT_CSVR_gen_noCNS2.inp -H2O-32_NVT_CSVR_gen_noCNS2_R.inp -H2O-32_NVT_NOSE_gen_noCNS1.inp -H2O-32_NVT_NOSE_gen_noCNS1_R.inp -H2O-32_NVT_NOSE_gen_noCNS2.inp -H2O-32_NVT_NOSE_gen_noCNS2_R.inp -H2O-32_NVT_CSVR_gen_noCNS3.inp diff --git a/tests/Fist/regtest-12/TEST_FILES_RESET b/tests/Fist/regtest-12/TEST_FILES_RESET deleted file mode 100644 index 101788841b..0000000000 --- a/tests/Fist/regtest-12/TEST_FILES_RESET +++ /dev/null @@ -1,218 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# bug fix in line search -argon_opt_cell.inp -argon_opt_cell_ks.inp -argon_opt_cell_md.inp -mfi_geo3.inp -# CODATA 2006 -argon_opt_cell.inp -argon_opt_cell_ks.inp -argon_opt_cell_md.inp -ethene_colv3.inp -H2O-constr_1_ext.inp -H2OFe-5_75-3.inp -H2OFe-5_75-4.inp -H2OFe-5_75-5.inp -H2OFe-5_75-6.inp -H2OFe-5_75-7.inp -H2O-fixd-rest-2.inp -H2O-fixd-rest.inp -H2O-restraint_1_ext.inp -H2O-restraint_1.inp -H2O-restraint_2.inp -interface.inp -mfi_geo3.inp -mfi_geo.inp -mfi.inp -nh3_4x6_ext.inp -nh3_4x6_fixd.inp -nh3_fixd_x.inp -nh3_fixd_xy.inp -nh3_fixd_y.inp -nh3_fixd_z.inp -nh3_r4x6_ext.inp -Si_tersoff.inp -test_pair.inp -test_ub1.inp -test_ub2.inp -water32_hbonds_3.inp -water32_hbonds_4.inp -water_3_dist_2.inp -water_3_dist_2_restr.inp -water_3_dist_3.inp -water_3_dist_inter2.inp -water_3_dist_inter.inp -water_3_dist_mix.inp -water_3_dist_startC.inp -water_3_g3x3_ext.inp -water_3_g3x3_fxd.inp -water_3_rg3x3_ext.inp -water_massive.inp -# -argon_opt_cell.inp -# -argon_opt_cell_md.inp -# -Si_tersoff.inp -# -nptf_ortho.inp -# eps0 -water_3_dist_2.inp -water_3_dist_3.inp -water32_hbonds_3.inp -water32_hbonds_4.inp -water_massive.inp -water_3_dist_startC.inp -nh3_4x6_fixd.inp -water_3_g3x3_fxd.inp -water_3_dist_inter.inp -water_3_dist_inter2.inp -water_3_dist_mix.inp -H2O-constr_1_ext.inp -nh3_4x6_ext.inp -nh3_r4x6_ext.inp -water_3_g3x3_ext.inp -water_3_rg3x3_ext.inp -H2OFe-5_75-3.inp -H2OFe-5_75-4.inp -H2OFe-5_75-5.inp -H2OFe-5_75-6.inp -H2OFe-5_75-7.inp -water_3_dist_2_restr.inp -interface.inp -nh3_fixd_x.inp -nh3_fixd_xy.inp -nh3_fixd_y.inp -nh3_fixd_z.inp -nptf_ortho.inp -# bug fix averages - wrongly initialized -argon_opt_cell_md.inp -# bug fix -argon_opt_cell_md.inp -# -H2O-constr_1_ext.inp -# -water_3_g3x3_ext.inp -# -H2O-constr_1_ext.inp -# -water_3_g3x3_ext.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -water32_hbonds_3.inp -water32_hbonds_4.inp -# analytic electrostatic in Fist -H2OFe-5_75-3.inp -H2OFe-5_75-4.inp -H2OFe-5_75-5.inp -H2OFe-5_75-6.inp -H2OFe-5_75-7.inp -interface.inp -nh3_4x6_ext.inp -nh3_4x6_fixd.inp -nh3_fixd_x.inp -nh3_fixd_xy.inp -nh3_fixd_y.inp -nh3_fixd_z.inp -nh3_r4x6_ext.inp -nptf_ortho.inp -water32_hbonds_3.inp -water32_hbonds_4.inp -water_massive.inp -# bug fix -argon_opt_cell_ks.inp -# Update of atomic weights -water_3_dist_2.inp -water_3_dist_3.inp -water32_hbonds_3.inp -water32_hbonds_4.inp -water_3_dist_startC.inp -H2O-fixd-rest.inp -H2O-fixd-rest-2.inp -H2O-restraint_1.inp -H2O-restraint_2.inp -ethene_colv3.inp -nh3_4x6_fixd.inp -water_3_g3x3_fxd.inp -mfi.inp -water_3_dist_inter.inp -water_3_dist_inter2.inp -water_3_dist_mix.inp -H2O-constr_1_ext.inp -H2O-restraint_1_ext.inp -nh3_4x6_ext.inp -nh3_r4x6_ext.inp -water_3_g3x3_ext.inp -water_3_rg3x3_ext.inp -water_3_dist_2_restr.inp -interface.inp -nh3_fixd_x.inp -nh3_fixd_xy.inp -nh3_fixd_y.inp -nh3_fixd_z.inp -bonded-1.inp -bonded-2.inp -bonded-3.inp -# Numerical noise due to fixing of two single-precision constants -water32_hbonds_3.inp -water32_hbonds_4.inp -water_massive.inp -nh3_4x6_fixd.inp -nh3_4x6_ext.inp -nh3_r4x6_ext.inp -H2OFe-5_75-3.inp -H2OFe-5_75-4.inp -H2OFe-5_75-5.inp -H2OFe-5_75-6.inp -H2OFe-5_75-7.inp -interface.inp -nh3_fixd_x.inp -nh3_fixd_xy.inp -nh3_fixd_y.inp -nh3_fixd_z.inp -nptf_ortho.inp -# numerics -nptf_ortho_screen.inp -# Atomic energy and stress properties -water_3_dist_inter2.inp -# Atomic energy and stress properties -H2O-constr_1_ext.inp -# improved BFGS and CELL_OPT, new defaults -argon_opt_cell.inp -# improved BFGS and CELL_OPT, new defaults -argon_opt_cell_ks.inp -# improved BFGS and CELL_OPT, new defaults -Si_tersoff.inp -# Numerics -Si_tersoff.inp -# stabilize BFGS with model Hessian -argon_opt_cell.inp -# stabilize BFGS with model Hessian -argon_opt_cell_ks.inp -# stabilize BFGS with model Hessian -Si_tersoff.inp -# more numerics -Si_tersoff.inp -argon_opt_cell.inp -argon_opt_cell_ks.inp -# BFGS fix atoms parallel bug fix + tiny improvement -argon_opt_cell.inp -# BFGS fix atoms parallel bug fix + tiny improvement -argon_opt_cell_ks.inp -# BFGS fix atoms parallel bug fix + tiny improvement -Si_tersoff.inp -# -water32_hbonds_3.inp -# -water32_hbonds_4.inp -# -Si_tersoff.inp -# -Si_tersoff.inp -#improvement of bfgs and curvy steps -argon_opt_cell.inp -#improvement of bfgs and curvy steps -argon_opt_cell_ks.inp -#improvement of bfgs and curvy steps -Si_tersoff.inp diff --git a/tests/Fist/regtest-13/TEST_FILES_RESET b/tests/Fist/regtest-13/TEST_FILES_RESET deleted file mode 100644 index 241b169b67..0000000000 --- a/tests/Fist/regtest-13/TEST_FILES_RESET +++ /dev/null @@ -1,12 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# analytic electrostatic in Fist -pc-222.inp -# bug fix -si_muc_cell_opt.inp -# Numerical noise due to fixing of two single-precision constants -pc-222.inp -# Numerical changes due to new implementation of 14 electrostatics -pc-222.inp -pc-222.inp diff --git a/tests/Fist/regtest-14/TEST_FILES_RESET b/tests/Fist/regtest-14/TEST_FILES_RESET deleted file mode 100644 index f727326cad..0000000000 --- a/tests/Fist/regtest-14/TEST_FILES_RESET +++ /dev/null @@ -1,45 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# -water_mm3.inp -# -argon-gle.inp -argon-gle_r.inp -# -11_exvdw_12_exei.inp -# analytic electrostatic in Fist -11_exvdw_11_exei.inp -11_exvdw_12_exei.inp -12_exvdw_12_exei.inp -12_exvdw_12_exei_list_1_check.inp -12_exvdw_12_exei_list_1.inp -12_exvdw_12_exei_list_2_c.inp -12_exvdw_12_exei_list_2.inp -12_exvdw_12_exei_list_empty.inp -lamol.inp -# different ei and vdw exclusion lists started working -11_exvdw_12_exei.inp -12_exvdw_12_exei_list_1_check.inp -12_exvdw_12_exei_list_1.inp -12_exvdw_12_exei_list_2_c.inp -12_exvdw_12_exei_list_2.inp -# Update of atomic weights -ignore.inp -# -argon-gle.inp -argon-gle_r.inp -# Numerical noise due to fixing of two single-precision constants -lamol.inp -# Bug fix for forces and stress tensor of the core-shell model -11_exvdw_12_exei.inp -11_exvdw_11_exei.inp -12_exvdw_12_exei.inp -12_exvdw_12_exei_list_1.inp -12_exvdw_12_exei_list_1_check.inp -12_exvdw_12_exei_list_2.inp -12_exvdw_12_exei_list_2_c.inp -12_exvdw_12_exei_list_empty.inp -# Numerical changes due to new implementation of 14 electrostatics -lamol.inp -lamol.inp diff --git a/tests/Fist/regtest-15/TEST_FILES_RESET b/tests/Fist/regtest-15/TEST_FILES_RESET deleted file mode 100644 index a6dbe10a98..0000000000 --- a/tests/Fist/regtest-15/TEST_FILES_RESET +++ /dev/null @@ -1,39 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# -# analytic electrostatic in Fist -metadyn1.inp -metadyn2.inp -metadyn3.inp -metadyn4.inp -metadyn5.inp -metadyn6.inp -metadyn7.inp -metadyn8.inp -# Update of atomic weights -metadyn1.inp -metadyn2.inp -metadyn3.inp -metadyn4.inp -metadyn5.inp -metadyn6.inp -metadyn7.inp -metadyn8.inp -# Numerical noise due to fixing of two single-precision constants -metadyn1.inp -metadyn2.inp -metadyn3.inp -metadyn4.inp -metadyn5.inp -metadyn6.inp -metadyn7.inp -metadyn8.inp -# -fixed_points.inp -# -metadyn6.inp -# -metadyn3.inp -# -metadyn4.inp diff --git a/tests/Fist/regtest-2/TEST_FILES_RESET b/tests/Fist/regtest-2/TEST_FILES_RESET deleted file mode 100644 index 76980e8640..0000000000 --- a/tests/Fist/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,206 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# reset due to bug fix for full pbc -sod.inp -# -H2O-32_ewald.inp -# -H2O-32_PME.inp -# -H2O-32_SPME.inp -# -H2O-32_SPME_res_1.inp -# -H2O-32_SPME_res_2.inp -# -H2O-32_SPME_res_3.inp -# -H2O-32_SPME_res_4.inp -# -H2O-32_NPT.inp -# -H2O-32_NPT_res_1.inp -# -H2O-32_NPT_res_2.inp -# -H2O-32_NPT_res_3.inp -# -H2O-32_NPT_res_4.inp -# -H2O-32_NPT_res_5.inp -# -water_IPBV.inp -# -water_IPBV_flex.inp -# -sod.inp -# -sod2.inp -# -H2O-32_SPME_fixed.inp -# -H2O-32_SPME_fixed_mol.inp -# bug fix when interaction radius is larger than cell size -H2O-32_ewald.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -H2O-32_PME.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -H2O-32_SPME.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -sod2.inp -sod.inp -# CODATA 2006 -H2O-32_ewald.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -H2O-32_PME.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -H2O-32_SPME.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -nacl_wat.inp -sod2.inp -sod.inp -water_IPBV_flex.inp -water_IPBV.inp -# eps0 -H2O-32_ewald.inp -H2O-32_PME.inp -H2O-32_SPME.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -water_IPBV.inp -water_IPBV_flex.inp -sod.inp -sod2.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -nacl_wat.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-32_ewald.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -H2O-32_PME.inp -H2O-32_SPME_avg2.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -H2O-32_SPME.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -sod2.inp -sod.inp -# analytic electrostatic in Fist -H2O-32_ewald.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -H2O-32_PME.inp -H2O-32_SPME_avg2.inp -H2O-32_SPME_fixed_clv.inp -H2O-32_SPME_fixed_cross_clv.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -H2O-32_SPME.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -H2O-ST_debug.inp -nacl_wat.inp -sod2.inp -sod.inp -water_IPBV_flex.inp -water_IPBV.inp -# Update of atomic weights -H2O-32_ewald.inp -H2O-32_PME.inp -H2O-32_SPME.inp -H2O-32_SPME_avg2.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -nacl_wat.inp -H2O-32_SPME_fixed_clv.inp -H2O-32_SPME_fixed_cross_clv.inp -# direct regtest of differences between numerical and analytical stress tensor -H2O-ST_debug.inp -# Numerical noise due to fixing of two single-precision constants -H2O-32_ewald.inp -H2O-32_PME.inp -H2O-32_SPME.inp -H2O-32_SPME_avg2.inp -H2O-32_SPME_res_1.inp -H2O-32_SPME_res_2.inp -H2O-32_SPME_res_3.inp -H2O-32_SPME_res_4.inp -H2O-32_NPT.inp -H2O-32_NPT_res_1.inp -H2O-32_NPT_res_2.inp -H2O-32_NPT_res_3.inp -H2O-32_NPT_res_4.inp -H2O-32_NPT_res_5.inp -water_IPBV.inp -water_IPBV_flex.inp -H2O-32_SPME_fixed.inp -H2O-32_SPME_fixed_mol.inp -nacl_wat.inp -H2O-ST_debug.inp -H2O-32_SPME_fixed_clv.inp -# numerics after patch 0006 -H2O-32_SPME_res_2.inp -H2O-ST_debug.inp -# numerics -H2O-ST_debug.inp -# Atomic energy and stress properties -H2O-32_SPME_fixed_clv.inp -# -nacl_wat.inp -# -H2O-ST_debug.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -H2O-ST_debug.inp -# Revision of cp2k_debug -H2O-ST_debug.inp diff --git a/tests/Fist/regtest-3/TEST_FILES_RESET b/tests/Fist/regtest-3/TEST_FILES_RESET deleted file mode 100644 index ffcfa7e1a3..0000000000 --- a/tests/Fist/regtest-3/TEST_FILES_RESET +++ /dev/null @@ -1,233 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# bug fix for BMHFT -NaCl-H2O.inp -# -silicon_cluster_2.inp -# -silicon_cluster_3.inp -# -silicon_cluster_4.inp -# -silicon_cluster_5.inp -# -silicon_cluster_6.inp -# -al2o3.inp -# -al2o3-res.inp -# -nh3_4x6.inp -# -nh3_4x6_npt.inp -# -nh3_dist.inp -# -nh3_dist_npt.inp -# -NaCl.inp -# -NaCl-H2O.inp -# more efficient NL. numerics due to the different order of the NP -al2o3-res.inp -# bug fix when interaction radius is larger than cell size -NaCl-H2O.inp -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -silicon_cluster.inp -# more numerically stable spline generation -al2o3.inp -al2o3-res.inp -# dimer .. bug fix -water_2_TS.inp -# reset after bug fix translation -water_2_TS_CG.inp -water_2_TS.inp -# bug fix in dimer method -water_2_TS_CG.inp -water_2_TS.inp -# further tuning of the dimer translation -argon.inp -water_2_TS_CG.inp -water_2_TS.inp -# numerics -2d_pot.inp -# bug fix line search -2d_pot.inp -argon.inp -water_2_TS_CG.inp -water_2_TS.inp -# bug fix in line search -2d_pot.inp -# bug fix in writing restart for BFGS -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -# CODATA 2006 -al2o3.inp -al2o3-res.inp -cu_eam_1.inp -cu_eam_2.inp -NaCl-H2O.inp -NaCl.inp -nh3_4x6.inp -nh3_4x6_npt.inp -nh3_dist.inp -nh3_dist_npt.inp -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -silicon_cluster.inp -# eps0 -silicon_cluster.inp -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -al2o3.inp -al2o3-res.inp -nh3_4x6.inp -nh3_4x6_npt.inp -nh3_dist.inp -nh3_dist_npt.inp -NaCl.inp -NaCl-H2O.inp -# numerics -ace_ala_nme-ambconn.inp -ace_ala_nme-amber.inp -ace_ala_nme.inp -# bug fix potential EAM -agpt.inp -# bug fix -al2o3.inp -al2o3-res.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -NaCl-H2O.inp -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -silicon_cluster.inp -# analytic electrostatic in Fist -ace_ala_nme-ambconn.inp -ace_ala_nme-amber.inp -ace_ala_nme.inp -al2o3.inp -al2o3-res.inp -NaCl-H2O.inp -NaCl.inp -nh3_4x6.inp -nh3_4x6_npt.inp -nh3_dist.inp -nh3_dist_npt.inp -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -silicon_cluster.inp -water_2_TS_CG.inp -water_2_TS.inp -# Update of atomic weights -al2o3.inp -al2o3-res.inp -nh3_4x6.inp -nh3_4x6_npt.inp -nh3_dist.inp -nh3_dist_npt.inp -cu_eam_1.inp -cu_eam_2.inp -NaCl.inp -agpt.inp -# Numerical noise due to fixing of two single-precision constants -silicon_cluster_2.inp -silicon_cluster_3.inp -silicon_cluster_4.inp -silicon_cluster_5.inp -silicon_cluster_6.inp -al2o3.inp -al2o3-res.inp -nh3_4x6.inp -nh3_4x6_npt.inp -nh3_dist.inp -nh3_dist_npt.inp -NaCl.inp -NaCl-H2O.inp -water_2_TS.inp -water_2_TS_CG.inp -ace_ala_nme.inp -# improved BFGS and CELL_OPT, new defaults -silicon_cluster.inp -# improved BFGS and CELL_OPT, new defaults -silicon_cluster_3.inp -# improved BFGS and CELL_OPT, new defaults -silicon_cluster_4.inp -# improved BFGS and CELL_OPT, new defaults -silicon_cluster_5.inp -# improved BFGS and CELL_OPT, new defaults -silicon_cluster_6.inp -# improved BFGS and CELL_OPT, new defaults -ace_ala_nme.inp -# improved BFGS and CELL_OPT, new defaults -ace_ala_nme-ambconn.inp -# improved BFGS and CELL_OPT, new defaults -ace_ala_nme-amber.inp -# stabilize BFGS with model Hessian -silicon_cluster.inp -# stabilize BFGS with model Hessian -silicon_cluster_3.inp -# stabilize BFGS with model Hessian -silicon_cluster_4.inp -# stabilize BFGS with model Hessian -silicon_cluster_5.inp -# stabilize BFGS with model Hessian -silicon_cluster_6.inp -# stabilize BFGS with model Hessian -ace_ala_nme.inp -# stabilize BFGS with model Hessian -ace_ala_nme-ambconn.inp -# stabilize BFGS with model Hessian -ace_ala_nme-amber.inp -# BFGS fix atoms parallel bug fix + tiny improvement -silicon_cluster.inp -# BFGS fix atoms parallel bug fix + tiny improvement -silicon_cluster_3.inp -# BFGS fix atoms parallel bug fix + tiny improvement -silicon_cluster_4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -silicon_cluster_5.inp -# BFGS fix atoms parallel bug fix + tiny improvement -silicon_cluster_6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ace_ala_nme.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ace_ala_nme-ambconn.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ace_ala_nme-amber.inp -ace_ala_nme-amber.inp -#improvement of bfgs and curvy steps -silicon_cluster.inp -#improvement of bfgs and curvy steps -silicon_cluster_3.inp -#improvement of bfgs and curvy steps -silicon_cluster_4.inp -#improvement of bfgs and curvy steps -silicon_cluster_5.inp -#improvement of bfgs and curvy steps -silicon_cluster_6.inp -#improvement of bfgs and curvy steps -ace_ala_nme.inp -#improvement of bfgs and curvy steps -ace_ala_nme-ambconn.inp -#improvement of bfgs and curvy steps -ace_ala_nme-amber.inp -# bugfix input parsing of MASS -flibe_nopol.inp diff --git a/tests/Fist/regtest-4/TEST_FILES_RESET b/tests/Fist/regtest-4/TEST_FILES_RESET deleted file mode 100644 index 39c751e0e0..0000000000 --- a/tests/Fist/regtest-4/TEST_FILES_RESET +++ /dev/null @@ -1,372 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# units for RMIN and RMAX -H2O-2-multi-pw.inp -# bug fix in NVT + fixed atom constraints -nh3-restraint4x6.inp -# -acn.inp -# -nh3-meta-1.inp -# -nh3-meta-2.inp -# -ethene_colv0.inp -# -ethene_colv1.inp -# -ethene_colv1_npt.inp -# -ethene_colv2.inp -# -ethene_colv2_npt.inp -# -H2O-32_SPME_fp.inp -# -H2O-restraint.inp -# -ethene-restraint.inp -# -ethene-restraint2.inp -# -ethene-no-restraint.inp -# -ethene-ck-restraint.inp -# -H2O-restraint_3x3.inp -# -nh3-restraint4x6.inp -# -nh3-restraint-fixd.inp -# -loop.inp -# -cycbut.inp -# -H2O-1.inp -# -H2O-2-mul0.inp -# -H2O-2-ovwr.inp -# -H2O-2-multi.inp -# -H2O-2-multi-pw.inp -# -acn_respa.inp -# metadynamics decoupled from force calculation.. dependent only on MD -nh3-meta-1.inp -nh3-meta-2.inp -# bug fix when interaction radius is larger than cell size -H2O-1.inp -H2O-2-mul0.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -H2O-2-ovwr.inp -H2O-32_SPME_fp.inp -# bug fix in writing restart for BFGS -nh3_wat-restraint-fixd-4.inp -# CODATA 2006 -acn.inp -acn_respa.inp -cycbut.inp -cyhex.inp -ethene-ck-restraint.inp -ethene_colv0.inp -ethene_colv1_growth.inp -ethene_colv1.inp -ethene_colv1_npt.inp -ethene_colv2.inp -ethene_colv2_npt.inp -ethene-no-restraint.inp -ethene-restraint2.inp -ethene-restraint.inp -gly_amber.inp -H2O-1.inp -h2o2_amber.inp -H2O-2-mul0.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -H2O-2-ovwr.inp -H2O-32_SPME_fp.inp -H2O-restraint_2.inp -H2O-restraint_2r.inp -H2O-restraint_3x3.inp -H2O-restraint.inp -loop.inp -mol_amber.inp -nh3-meta-1.inp -nh3-meta-2.inp -nh3-restraint4x6.inp -nh3-restraint-fixd.inp -pentadiene.inp -# eps0 -acn.inp -H2O-32_SPME_fp.inp -ethene-restraint.inp -ethene-no-restraint.inp -ethene-ck-restraint.inp -H2O-restraint_3x3.inp -nh3-restraint4x6.inp -loop.inp -pentadiene.inp -cyhex.inp -cycbut.inp -H2O-1.inp -H2O-2-mul0.inp -H2O-2-ovwr.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -h2o2_amber.inp -gly_amber.inp -mol_amber.inp -acn_respa.inp -H2O-restraint_2.inp -H2O-restraint_2r.inp -# constant rootpi corrected -H2O-32_SPME_fp.inp -# numerics avg colvar -ethene_colv2.inp -ethene_colv2_npt.inp -ethene-restraint2.inp -ethene-restraint.inp -# numerics -ethene_colv2.inp -ethene_colv2_npt.inp -ethene-restraint2.inp -ethene-restraint.inp -# bug fix -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# making multiple-walkers regtests stable -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# numerics -ethene_colv2.inp -ethene_colv2_npt.inp -# corrected build of ppnl lists -nh3-meta-walks_2r.inp -# numerics after new units converter -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# numerics after new units converter -nh3-meta-walks_1.inp -# numerical instabilities -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# yet numerics -nh3-meta-walks_2r.inp -# numerics -cycbut.inp -cyhex.inp -gly_amber.inp -loop.inp -# -ethene_colv1.inp -# unified cube_center -nh3-meta-walks_2.inp -# unified cube_center -nh3-meta-walks_1r.inp -# unified cube_center -nh3-meta-walks_2r.inp -# numerics -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# FFTW changes -nh3-meta-walks_1r.inp -# FFTW changes -nh3-meta-walks_2r.inp -# FFTW changes -H2O-meta-combine.inp -# reset for FFT patch -nh3-meta-walks_1r.inp -# reset for FFT patch -nh3-meta-walks_2r.inp -# reset for FFT patch -H2O-meta-combine.inp -# -nh3-meta-walks_1r.inp -# -nh3-meta-walks_2r.inp -# -H2O-meta-combine.inp -# updated all electron integrals -nh3-meta-walks_2r.inp -# numerics due to better hfx powell fits -nh3-meta-walks_2r.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-1.inp -H2O-2-mul0.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -H2O-2-ovwr.inp -H2O-32_SPME_fp.inp -# FFTW3 now plans to use SSE by default -nh3-meta-walks_2.inp -# FFTW3 now plans to use SSE by default -nh3-meta-walks_1r.inp -# FFTW3 now plans to use SSE by default -nh3-meta-walks_2r.inp -# FFTW3 now plans to use SSE by default -H2O-meta-combine.inp -# turned on dbcsr_multiply_fm_fm_t -nh3-meta-walks_2r.inp -# -nh3-meta-walks_2r.inp -# adding hills energy to the total energy -nh3-meta-1.inp -nh3-meta-2.inp -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# -nh3-meta-walks_1.inp -nh3-meta-walks_2r.inp -nh3-meta-4.inp -# bug fix -ethene_colv1_growth_lim.inp -# -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -# analytic electrostatic in Fist -acn.inp -acn_respa.inp -cycbut.inp -cyhex.inp -gly_amber.inp -H2O-1.inp -H2O-2-mul0.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -H2O-2-ovwr.inp -H2O-32_SPME_fp.inp -loop.inp -mol_amber.inp -nh3-meta-1.inp -nh3-meta-2.inp -nh3-meta-walks_1.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2.inp -nh3-meta-walks_2r.inp -nh3_wat-restraint-fixd-3.inp -nh3_wat-restraint-fixd-4.inp -pentadiene.inp -# Update of atomic weights -acn.inp -ethene_colv0.inp -ethene_colv1.inp -ethene_colv1_npt.inp -ethene_colv2.inp -ethene_colv2_npt.inp -H2O-32_SPME_fp.inp -H2O-restraint.inp -ethene-restraint.inp -ethene-restraint2.inp -ethene-no-restraint.inp -ethene-ck-restraint.inp -H2O-restraint_3x3.inp -nh3-restraint4x6.inp -nh3-restraint-fixd.inp -H2O-1.inp -H2O-2-mul0.inp -H2O-2-ovwr.inp -H2O-2-multi.inp -H2O-2-multi-pw.inp -acn_respa.inp -ethene_colv1_growth.inp -ethene_colv1_growth_lim.inp -H2O-restraint_2.inp -H2O-restraint_2r.inp -H2O-meta-combine.inp -# direct regtest of differences between numerical and analytical stress tensor -nh3-meta-walks_2r.inp -# Numerical noise due to fixing of two single-precision constants -acn.inp -H2O-32_SPME_fp.inp -loop.inp -cyhex.inp -gly_amber.inp -acn_respa.inp -nh3-meta-walks_1.inp -nh3-meta-walks_2.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2r.inp -# -nh3-meta-walks_2r.inp -# Numerical changes due to new implementation of 14 electrostatics -acn.inp -gly_amber.inp -h2o2_amber.inp -mol_amber.inp -ethene_colv1_npt.inp -ethene_colv2_npt.inp -# Atomic energy and stress properties -nh3-meta-walks_2.inp -# Atomic energy and stress properties -nh3-meta-walks_1r.inp -# Atomic energy and stress properties -nh3-meta-walks_2r.inp -# Atomic energy and stress properties -H2O-meta-combine.inp -# improved BFGS and CELL_OPT, new defaults -nh3-restraint-fixd-2.inp -# improved BFGS and CELL_OPT, new defaults -nh3_wat-restraint-fixd-3.inp -# improved BFGS and CELL_OPT, new defaults -nh3_wat-restraint-fixd-4.inp -# improved BFGS and CELL_OPT, new defaults -nh3_bfgs.inp -# improved BFGS and CELL_OPT, new defaults -nh3_bfgs_r.inp -# Improve numerical stability -nh3-meta-walks_1.inp -nh3-meta-walks_2.inp -nh3-meta-walks_1r.inp -nh3-meta-walks_2r.inp -# Numerics -ethene_colv2_npt.inp -# stabilize BFGS with model Hessian -nh3-restraint-fixd-2.inp -# stabilize BFGS with model Hessian -nh3_wat-restraint-fixd-3.inp -# stabilize BFGS with model Hessian -nh3_wat-restraint-fixd-4.inp -# stabilize BFGS with model Hessian -nh3_bfgs.inp -# stabilize BFGS with model Hessian -nh3_bfgs_r.inp -# more numerics -nh3-meta-walks_2r.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh3-restraint-fixd-2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh3_wat-restraint-fixd-3.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh3_wat-restraint-fixd-4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh3_bfgs.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh3_bfgs_r.inp -#improvement of bfgs and curvy steps -nh3_wat-restraint-fixd-3.inp -#restore EPCC's cuda regtest -H2O-meta-combine.inp -#reduce number of MD steps -H2O-meta-combine.inp diff --git a/tests/Fist/regtest-5-vib/TEST_FILES_RESET b/tests/Fist/regtest-5-vib/TEST_FILES_RESET deleted file mode 100644 index 69bd27e0c8..0000000000 --- a/tests/Fist/regtest-5-vib/TEST_FILES_RESET +++ /dev/null @@ -1,90 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -#changed default convergence criterium -wat_mode_sel.inp -wat_mode_sel_range.inp -N3dye_vib_restart_vec2.inp -# chage in the initial guess changed numerics -wat_mode_sel.inp -wat_mode_sel_range.inp - -N3dye_geoopt.inp -# CODATA 2006 -N3dye_vib_bfgs.inp -# CODATA 2006 -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -# numerics after new units converter -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -N3dye_geoopt.inp -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -N3dye_vib_restart_vec.inp -#numerics parallel bfgs -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -# FFTW3 now plans to use SSE by default -N3dye_vib_bfgs.inp -N3dye_geoopt.inp -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -N3dye_vib_inv_atoms.inp -N3dye_vib_restart_vec2.inp -N3dye_vib_restart_vec3.inp -N3dye_vib_restart_vec4.inp -N3dye_vib_restart_vec.inp -# Update of atomic weights -wat_freq.inp -wat_freq_norot.inp -wat_freq_freeze.inp -wat_mode_sel.inp -wat_mode_sel_range.inp -# -N3dye_vib_bfgs.inp -# reset few regs w.r.t. several different compilers -N3dye_vib_bfgs2.inp -# numerics after patch 0006 -N3dye_vib_bfgs2.inp -N3dye_vib_bfgs.inp -# Small changes in ei14 interactions. Same comment as above. -N3dye_vib_bfgs2.inp -# -N3dye_vib_bfgs.inp -# improved BFGS and CELL_OPT, new defaults -N3dye_geoopt.inp -# improved BFGS and CELL_OPT, new defaults -N3dye_vib_bfgs.inp -# improved BFGS and CELL_OPT, new defaults -N3dye_vib_bfgs2.inp -# Numerics -N3dye_vib_bfgs.inp -N3dye_vib_bfgs2.inp -# stabilize BFGS with model Hessian -N3dye_geoopt.inp -# stabilize BFGS with model Hessian -N3dye_vib_bfgs.inp -# stabilize BFGS with model Hessian -N3dye_vib_bfgs2.inp -# more numerics -N3dye_geoopt.inp -N3dye_vib_bfgs.inp -N3dye_vib_bfgs2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -N3dye_geoopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -N3dye_vib_bfgs.inp -# BFGS fix atoms parallel bug fix + tiny improvement -N3dye_vib_bfgs2.inp -# -N3dye_vib_bfgs.inp -# -N3dye_vib_bfgs2.inp -# -#improvement of bfgs and curvy steps -N3dye_geoopt.inp -#improvement of bfgs and curvy steps -N3dye_vib_bfgs.inp -#improvement of bfgs and curvy steps -N3dye_vib_bfgs2.inp diff --git a/tests/Fist/regtest-5/TEST_FILES_RESET b/tests/Fist/regtest-5/TEST_FILES_RESET deleted file mode 100644 index 004eb78814..0000000000 --- a/tests/Fist/regtest-5/TEST_FILES_RESET +++ /dev/null @@ -1,207 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# reset for bug fix for forces -argon_GENPOT_fcc-ql.inp -# reset for smearing -argon_GENPOT_fcc-ql.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -water_3_dist_2.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -water_3_dist_3.inp -water_3_dist_inter2.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -water_3_dist_startC.inp -# bug fix in NVT + fixed atom constraints -nh3_4x6_fixd.inp -# -JAC.inp -# -JAC_us.inp -# -JAC_gen.inp -# -arginine.inp -# -arginine0.inp -# -arginine_crossC.inp -# -water_reord.inp -# -phenobenz.inp -# -liquid.inp -# -wat125.inp -# -H2O-1-GENPOT.inp -# -H2O-1-GENPOT-2.inp -# -H2OFe-5_75.inp -# -water_3_dist_2.inp -# -water_3_dist_3.inp -# -water32_hbonds_3.inp -# -water32_hbonds_4.inp -# -water_massive.inp -# -water_3_dist_startC.inp -# -H2O-fixd-rest.inp -# -H2O-fixd-rest-2.inp -# -H2O-restraint_1.inp -# -H2O-restraint_2.inp -# -mfi.inp -# -water_3_dist_inter.inp -# -water_3_dist_inter2.inp -# -water_3_dist_mix.inp -# -H2O-constr_1_ext.inp -# -H2O-restraint_1_ext.inp -# -nh3_4x6_ext.inp -# -nh3_r4x6_ext.inp -# -water_3_g3x3_ext.inp -# -water_3_rg3x3_ext.inp -# -H2OFe-5_75-3.inp -# -H2OFe-5_75-4.inp -# -H2OFe-5_75-5.inp -# -H2OFe-5_75-6.inp -# -H2OFe-5_75-7.inp -# -water_3_dist_2_restr.inp -# -interface.inp -#bug fix: thermostat region MOLECULE not allowed with global constraints -nh3_4x6_ext.inp -nh3_r4x6_ext.inp -# numerics after cleaning md and md_util -H2O-constr_1_ext.inp -# metadynamics decoupled from force calculation.. dependent only on MD -argon_GENPOT_fcc-ql.inp -# bug fix when interaction radius is larger than cell size -H2O-1-GENPOT-2.inp -H2O-1-GENPOT.inp -water32_hbonds_3.inp -water32_hbonds_4.inp -# -JAC_gen.inp -# -JAC_gen.inp -# -JAC.inp -# chage in the initial guess changed numerics - -# CODATA 2006 -arginine0.inp -arginine_crossC.inp -arginine.inp -argon_GENPOT_fcc-ql.inp -argon_GENPOT.inp -H2O-1-GENPOT-2.inp -H2O-1-GENPOT.inp -H2OFe-5_75.inp -JAC_gen.inp -JAC.inp -JAC_us.inp -liquid.inp -phenobenz.inp -wat125.inp -water_reord.inp -# -JAC_gen.inp -# eps0 -JAC.inp -JAC_us.inp -JAC_gen.inp -liquid.inp -wat125.inp -H2O-1-GENPOT.inp -H2O-1-GENPOT-2.inp -H2OFe-5_75.inp -# -JAC_gen.inp -# numerics after new units converter -# numerics -arginine0.inp -arginine_crossC.inp -arginine.inp -phenobenz.inp -#numerics parallel bfgs -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-1-GENPOT-2.inp -H2O-1-GENPOT.inp -# FFTW3 now plans to use SSE by default -# adding hills energy to the total energy -argon_GENPOT_fcc-ql.inp -# analytic electrostatic in Fist -H2O-1-GENPOT-2.inp -H2O-1-GENPOT.inp -H2OFe-5_75.inp -I3.inp -JAC_gen.inp -JAC.inp -JAC_us.inp -liquid.inp -wat125.inp -water_tip4p.inp -# Update of atomic weights -JAC_gen.inp -arginine.inp -arginine0.inp -arginine_crossC.inp -water_reord.inp -phenobenz.inp -liquid.inp -H2O-1-GENPOT.inp -H2O-1-GENPOT-2.inp -I3.inp -# Numerical noise due to fixing of two single-precision constants -JAC.inp -JAC_us.inp -JAC_gen.inp -liquid.inp -wat125.inp -H2OFe-5_75.inp -# -# reset few regs w.r.t. several different compilers -# Fixed bug in autogenerated onfo's -JAC_gen.inp -arginine.inp -phenobenz.inp -# numerics after patch 0006 -# Small changes in ei14 interactions. Same comment as above. -# -phenobenz.inp -# use double precision -argon_GENPOT_fcc-ql.inp -# -JAC.inp -# -JAC_us.inp -# -JAC_gen.inp -# -phenobenz.inp diff --git a/tests/Fist/regtest-6/TEST_FILES_RESET b/tests/Fist/regtest-6/TEST_FILES_RESET deleted file mode 100644 index bb0a4eb858..0000000000 --- a/tests/Fist/regtest-6/TEST_FILES_RESET +++ /dev/null @@ -1,160 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -uo2_shell_nve_r.inp -# exclusion + fix -uo2_shell_nve.inp -uo2_shell_nve_r.inp -uo2_shell_nvt.inp -uo2_shell_npti_b.inp -uo2_shell_npti.inp -uo2_shell_npt300.inp -########## -uo2_shell_nvt.inp -uo2_shell_nvt_res.inp -# new unique spline generation for LJ. bugfix for cutoff shell model -uo2_shell_npti_b.inp -# -NaCl_fe.inp -# -water_3_ddist.inp -# -JAC_distr.inp -# -H2O-32_PME_distr.inp -# -ethene_colv1_g.inp -# -ethene_colv2_g.inp -# -nh3-meta-1_g.inp -# -water_3_ddist_g.inp -# -water_3_dist_g.inp -# -water_3_dist_centers.inp -# -water_3_dist_centers2.inp -# -water_3_dist_centers3.inp -# -uo2_buckmorse_nve.inp -# -water_3_dist_xyz.inp -# metadynamics decoupled from force calculation.. dependent only on MD -nh3-meta-1_g.inp -# bug fix when interaction radius is larger than cell size -H2O-32_PME_distr.inp -# CODATA 2006 -argon_ext.inp -cf_genpot.inp -C_tersoff.inp -cubane_0.inp -cubane_15.inp -ethene_colv1_g.inp -ethene_colv2_g.inp -H2O-32_PME_distr.inp -JAC_distr.inp -NaCl_fe.inp -nh3-meta-1_g.inp -Si_tersoff_2.inp -Si_tersoff_3.inp -Si_tersoff.inp -Si_tersoff_rcut.inp -uo2_buckmorse_nve.inp -water_3_ddist_g.inp -water_3_ddist.inp -water_3_dist_centers2.inp -water_3_dist_centers3.inp -water_3_dist_centers.inp -water_3_dist_g.inp -water_3_dist_xyz.inp -# eps0 -NaCl_fe.inp -water_3_ddist.inp -JAC_distr.inp -H2O-32_PME_distr.inp -cf_genpot.inp -water_3_ddist_g.inp -water_3_dist_g.inp -water_3_dist_centers.inp -water_3_dist_centers2.inp -water_3_dist_centers3.inp -uo2_buckmorse_nve.inp -water_3_dist_xyz.inp -# numerics avg colvar -ethene_colv2_g.inp -# numerics -ethene_colv2_g.inp -# numerics -ethene_colv2_g.inp -# numerics -water_3_dist_centers.inp -# -ethene_colv1_g.inp -# bug fix -cf_genpot.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-32_PME_distr.inp -#bug fix DOF -argon_ext.inp -#reset dof bug fix -argon_ext.inp -# adding hills energy to the total energy -nh3-meta-1_g.inp -# analytic electrostatic in Fist -cf_genpot.inp -cubane_0.inp -cubane_15.inp -H2O-32_PME_distr.inp -JAC_distr.inp -NaCl_fe.inp -nh3-meta-1_g.inp -uo2_buckmorse_nve.inp -water_3_ddist_g.inp -water_3_ddist.inp -# Update of atomic weights -water_3_ddist.inp -H2O-32_PME_distr.inp -Si_tersoff_rcut.inp -Si_tersoff.inp -Si_tersoff_2.inp -Si_tersoff_3.inp -C_tersoff.inp -ethene_colv1_g.inp -ethene_colv2_g.inp -water_3_ddist_g.inp -water_3_dist_g.inp -water_3_dist_centers.inp -water_3_dist_centers2.inp -water_3_dist_centers3.inp -water_3_dist_xyz.inp -# Numerical noise due to fixing of two single-precision constants -NaCl_fe.inp -water_3_ddist.inp -JAC_distr.inp -H2O-32_PME_distr.inp -water_3_ddist_g.inp -uo2_buckmorse_nve.inp -# Numerical changes due to new implementation of 14 electrostatics -cubane_0.inp -cubane_15.inp -# improved BFGS and CELL_OPT, new defaults -cubane_15.inp -# improved BFGS and CELL_OPT, new defaults -cubane_0.inp -# stabilize BFGS with model Hessian -cubane_15.inp -# stabilize BFGS with model Hessian -cubane_0.inp -# BFGS fix atoms parallel bug fix + tiny improvement -cubane_15.inp -# BFGS fix atoms parallel bug fix + tiny improvement -cubane_0.inp -#improvement of bfgs and curvy steps -cubane_15.inp -#improvement of bfgs and curvy steps -cubane_0.inp -# -JAC_distr.inp diff --git a/tests/Fist/regtest-7-1/TEST_FILES_RESET b/tests/Fist/regtest-7-1/TEST_FILES_RESET deleted file mode 100644 index 5edbb07143..0000000000 --- a/tests/Fist/regtest-7-1/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -# Revision of cp2k_debug -UO2-4x4x4-core-shell-debug.inp -# Refactoring: ewald_pw_grid_change() called at different point -uo2_shell_npt_dsc.inp diff --git a/tests/Fist/regtest-7-2/TEST_FILES_RESET b/tests/Fist/regtest-7-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/Fist/regtest-8/TEST_FILES_RESET b/tests/Fist/regtest-8/TEST_FILES_RESET deleted file mode 100644 index d4c2d24801..0000000000 --- a/tests/Fist/regtest-8/TEST_FILES_RESET +++ /dev/null @@ -1,59 +0,0 @@ -# -G87.inp -# -G96.inp -# -G96_ei_scale.inp -# -water.inp -# numerics after refactorization -water.inp -# again .. -water.inp -# numerics after cleaning md and md_util -water.inp -# CODATA 2006 -G87_2.inp -G87.inp -G96_ei_scale.inp -G96.inp -water_2.inp -water.inp -water_vel.inp -# eps0 -G87.inp -G87_2.inp -G96.inp -G96_ei_scale.inp -water.inp -water_vel.inp -water_2.inp -# numerics after new units converter -water_vel.inp -# numerics -water.inp -# bug fix -G87_2.inp -G87.inp -G96_ei_scale.inp -G96.inp -# analytic electrostatic in Fist -G87_2.inp -G87.inp -G96_ei_scale.inp -G96.inp -# Numerical noise due to fixing of two single-precision constants -G87.inp -G87_2.inp -G96.inp -G96_ei_scale.inp -# Numerical changes due to new implementation of 14 electrostatics -G87.inp -G87_2.inp -G96.inp -G96_ei_scale.inp -# New reference energy for ei14 interactions, cutoff taken at screened potential -G87.inp -G87_2.inp -G96.inp -G96_ei_scale.inp diff --git a/tests/Fist/regtest-9/TEST_FILES_RESET b/tests/Fist/regtest-9/TEST_FILES_RESET deleted file mode 100644 index 66aea7a32b..0000000000 --- a/tests/Fist/regtest-9/TEST_FILES_RESET +++ /dev/null @@ -1,103 +0,0 @@ -# -# bug fix when interaction radius is larger than cell size -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -# bug fix -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -# CODATA 2006 -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -# eps0 -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -# analytic electrostatic in Fist -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -# Update of atomic weights -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp -# Numerical noise due to fixing of two single-precision constants -H2O-32_NVT_CSVR_globF.inp -H2O-32_NVT_CSVR_glob.inp -H2O-32_NVT_CSVR_globR.inp -H2O-32_NVT_CSVR_massF.inp -H2O-32_NVT_CSVR_mass.inp -H2O-32_NVT_CSVR_massR.inp -H2O-32_NVT_CSVR_molF.inp -H2O-32_NVT_CSVR_mol.inp -H2O-32_NVT_CSVR_molR.inp -H2O-32_NPT_CVSR.inp -H2O-32_NPT_CVSR_R.inp -H2O-32_NPT_CVSR_NOSE.inp -H2O-32_NPT_CVSR_NOSE_R.inp diff --git a/tests/Fist/regtest-excl-G/TEST_FILES_RESET b/tests/Fist/regtest-excl-G/TEST_FILES_RESET deleted file mode 100644 index d0b3cfc0f5..0000000000 --- a/tests/Fist/regtest-excl-G/TEST_FILES_RESET +++ /dev/null @@ -1,11 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# Numerical changes due to new implementation of 14 electrostatics -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -# numerics -ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -# -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp diff --git a/tests/Fist/regtest-excl-R/TEST_FILES_RESET b/tests/Fist/regtest-excl-R/TEST_FILES_RESET deleted file mode 100644 index a1ae58777a..0000000000 --- a/tests/Fist/regtest-excl-R/TEST_FILES_RESET +++ /dev/null @@ -1,16 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# Numerical changes due to new implementation of 14 electrostatics -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -# numerics after patch 0006 -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -# -ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -# -ethanol_both_rcut10.0_e1-1_v1-4___R.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -ethanol_both_rcut10.0_e1-1_v1-4___R.inp -ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -ethanol_both_rcut10.0_e1-2_v1-4__SR.inp diff --git a/tests/Fist/regtest-field/TEST_FILES_RESET b/tests/Fist/regtest-field/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/Fist/regtest-gauss/TEST_FILES_RESET b/tests/Fist/regtest-gauss/TEST_FILES_RESET deleted file mode 100644 index b28dba6576..0000000000 --- a/tests/Fist/regtest-gauss/TEST_FILES_RESET +++ /dev/null @@ -1,13 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# analytic electrostatic in Fist -gsscs-gsscs.inp -gss-gsscs.inp -pntcs-gsscs.inp -pntcs-pntcs.inp -pnt-gsscs.inp -pnt-pntcs.inp -pnt-pnt.inp -# New definition of MM_RADIUS (factor sqrt(2)). All test inputs are modified -# to compensate, but some tests show numerical changes -gc_.gq_.inp diff --git a/tests/Fist/regtest-opt/TEST_FILES_RESET b/tests/Fist/regtest-opt/TEST_FILES_RESET deleted file mode 100644 index a7970b1dc1..0000000000 --- a/tests/Fist/regtest-opt/TEST_FILES_RESET +++ /dev/null @@ -1,118 +0,0 @@ -geo_opt_bfgs.inp 11 -geo_opt_cg_2pnt.inp 11 -geo_opt_cg_fit.inp 11 -geo_opt_cg_gold.inp 11 -geo_opt_lbfgs.inp 11 -cell_opt_direct_bfgs.inp 11 -cell_opt_direct_cg_2pnt.inp 11 -cell_opt_direct_cg_gold.inp 11 -cell_opt_direct_lbfgs.inp 11 -cell_opt_bfgs_geo_opt_bfgs.inp 11 -cell_opt_bfgs_geo_opt_lbfgs.inp 11 -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 -cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 -cell_opt_lbfgs_geo_opt_lbfgs.inp 11 -cs_geo_opt_bfgs.inp 11 -cs_geo_opt_cg_2pnt.inp 11 -cs_geo_opt_cg_fit.inp 11 -cs_geo_opt_cg_gold.inp 11 -cs_geo_opt_lbfgs.inp 11 -cs_cell_opt_direct_bfgs.inp 11 -cs_cell_opt_direct_cg_2pnt.inp 11 -cs_cell_opt_direct_cg_gold.inp 11 -cs_cell_opt_direct_lbfgs.inp 11 -cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 -cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 -# -cell_opt_direct_lbfgs.inp -# -cell_opt_bfgs_geo_opt_lbfgs.inp -# -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -# -cell_opt_cg_2pnt_geo_opt_lbfgs.inp -# -cell_opt_lbfgs_geo_opt_lbfgs.inp -# -cs_cell_opt_bfgs_geo_opt_lbfgs.inp -# -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -# -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -# -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -# -mc_cs_geo_opt_lbfgs.inp -# -cell_opt_direct_lbfgs.inp -# -cell_opt_bfgs_geo_opt_lbfgs.inp -# -cell_opt_cg_2pnt_geo_opt_lbfgs.inp -# -cell_opt_lbfgs_geo_opt_lbfgs.inp -# -cs_cell_opt_direct_cg_gold.inp -# -cs_cell_opt_bfgs_geo_opt_lbfgs.inp -# -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -# -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -# -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -# -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -#improvement of bfgs and curvy steps -geo_opt_bfgs.inp -#improvement of bfgs and curvy steps -cell_opt_bfgs_geo_opt_bfgs.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -cell_opt_direct_lbfgs.inp -cell_opt_bfgs_geo_opt_lbfgs.inp -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -cell_opt_cg_2pnt_geo_opt_lbfgs.inp -cell_opt_lbfgs_geo_opt_lbfgs.inp -cs_cell_opt_direct_cg_gold.inp -cs_cell_opt_bfgs_geo_opt_lbfgs.inp -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -mc_cs_geo_opt_lbfgs.inp -cell_sym_cubic.inp -cell_sym_hexagonal.inp -cell_sym_monoclinic.inp -cell_sym_none.inp -cell_sym_orthorhombic.inp -cell_sym_rhombohedral.inp -cell_sym_tetragonal_ab.inp -cell_sym_tetragonal_ac.inp -cell_sym_tetragonal_bc.inp -cell_sym_tetragonal.inp -cell_sym_triclinic.inp -# Numerics due to further OpenMP tuning -cell_opt_direct_lbfgs.inp -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -cell_opt_cg_2pnt_geo_opt_lbfgs.inp -cell_opt_lbfgs_geo_opt_lbfgs.inp -cs_cell_opt_direct_cg_gold.inp -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -cell_sym_cubic.inp -cell_sym_hexagonal.inp -cell_sym_monoclinic.inp -cell_sym_none.inp -cell_sym_orthorhombic.inp -cell_sym_tetragonal_ab.inp -cell_sym_tetragonal_ac.inp -cell_sym_tetragonal.inp -cell_sym_triclinic.inp -cell_opt_bfgs_geo_opt_lbfgs.inp -cell_sym_rhombohedral.inp -# refactoring -cell_sym_hexagonal.inp -# -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp diff --git a/tests/Fist/regtest-plumed2/TEST_FILES_RESET b/tests/Fist/regtest-plumed2/TEST_FILES_RESET deleted file mode 100644 index eeeb080fa9..0000000000 --- a/tests/Fist/regtest-plumed2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# diff --git a/tests/Fist/regtest-pol/TEST_FILES_RESET b/tests/Fist/regtest-pol/TEST_FILES_RESET deleted file mode 100644 index 454a505eae..0000000000 --- a/tests/Fist/regtest-pol/TEST_FILES_RESET +++ /dev/null @@ -1,7 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# Update of atomic weights -quartz_cg.inp -quartz_sc.inp -# bugfix input parsing of MASS -flibe.inp diff --git a/tests/Fist/regtest-quip/TEST_FILES_RESET b/tests/Fist/regtest-quip/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/LIBTEST/TEST_FILES_RESET b/tests/LIBTEST/TEST_FILES_RESET deleted file mode 100644 index 1557f16c4e..0000000000 --- a/tests/LIBTEST/TEST_FILES_RESET +++ /dev/null @@ -1,69 +0,0 @@ -# -# add files to be reset here -# -# -test_01.inp -# Numerics differences due to different distribution -eig.inp -# -dbcsr_blocks_01.inp -# -dbcsr_blocks_02.inp -# -dbcsr_blocks_03.inp -# -dbcsr_blocks_04.inp -# -dbcsr_blocks_05.inp -# -dbcsr_types_01.inp -# -dbcsr_types_02.inp -# -dbcsr_types_03.inp -# -dbcsr_types_04.inp -# -dbcsr_types_05.inp -# -dbcsr_blocks_01.inp -# -dbcsr_blocks_02.inp -# -dbcsr_blocks_03.inp -# -dbcsr_blocks_04.inp -# -dbcsr_blocks_05.inp -# -dbcsr_types_01.inp -# -dbcsr_types_02.inp -# -dbcsr_types_03.inp -# -dbcsr_types_04.inp -# -dbcsr_types_05.inp -# -dbcsr_blocks_01.inp -# -dbcsr_blocks_02.inp -# -dbcsr_blocks_03.inp -# -dbcsr_blocks_04.inp -# -dbcsr_blocks_05.inp -# -dbcsr_types_01.inp -# -dbcsr_types_02.inp -# -dbcsr_types_03.inp -# -dbcsr_types_04.inp -# -dbcsr_types_05.inp -# -dbcsr_order_N.inp diff --git a/tests/MC/regtest/TEST_FILES_RESET b/tests/MC/regtest/TEST_FILES_RESET deleted file mode 100644 index 09d19946ac..0000000000 --- a/tests/MC/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,67 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# now I'm paying attention to the resulting energy -MC_QS.inp -MC_Fist.inp -# Uploaded the wrong MC_Fist.inp file -MC_Fist.inp -# New spline implementation -MC_Fist.inp -# a lot of new MC stuff -MC_QS.inp -# changed from an NVT GEMC simulation to NpT -MC_Fist_box1.inp -# fixed a bug that read in the volume move percentage incorrectly -MC_Fist_box1.inp -# -MC_QS.inp -# bug fix initialization of KG maxradius -MC_KG.inp -# bug fix for the virial calculation -virial.inp -# another bug fix for the virial calculation, as well as a new feature -virial.inp -# problem with the input file -virial.inp -# -MC_QS.inp -# -GEMC_swap_box1.inp -# CODATA 2006 -GEMC_swap_box1.inp -MC_QS.inp -# -GEMC_swap_box1.inp -# -MC_QS.inp -# numerics after eps0 change -GEMC_swap_box1.inp -# -GEMC_swap_box1.inp -#NL PP rewrite -MC_QS.inp -# analytic electrostatic in Fist -canonical_bias.inp -GEMC_NpT_box1.inp -GEMC_NVT_box1.inp -GEMC_swap_box1.inp -virial.inp -# bug fix -GEMC_NVT_box1.inp -# Update of atomic weights -MC_QS.inp -MC_KG.inp -# change of basis sets -MC_QS.inp -MC_KG.inp -# bug fix ref cell -MC_QS.inp -# -MC_QS.inp -# -canonical.inp -# -canonical_bias.inp -# MASS is now taken from psf file instead of periodic table -MC_QS.inp diff --git a/tests/NEB/regtest-1/TEST_FILES_RESET b/tests/NEB/regtest-1/TEST_FILES_RESET deleted file mode 100644 index e83678dc9e..0000000000 --- a/tests/NEB/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,86 +0,0 @@ -# -# Handling properly bad starting geometries -2gly_EB-NEB.inp -# Problem in sync of regtester -2gly_EB-NEB.inp -# -2gly_CI-NEB.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -2gly_B-NEB.inp -2gly_IT-NEB.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -2gly_CI-NEB.inp -# new unique spline generation for LJ. bugfix for cutoff shell model -2gly_B-NEB.inp -2gly_IT-NEB.inp -2gly_CI-NEB.inp -# reset due to the new neighbor list for FIST. Numerics. -2gly_B-NEB.inp -# CODATA 2006 -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_EB-NEB.inp -2gly_IT-NEB.inp -# eps0 -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_EB-NEB.inp -2gly_IT-NEB.inp -# eps0 removed -2gly_B-NEB.inp -# more numerics for eps0 commit -2gly_CI-NEB.inp -2gly_IT-NEB.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_IT-NEB.inp -# -2gly_B-NEB.inp -# -2gly_IT-NEB.inp -# numerics after new units converter -2gly_B-NEB.inp -# numerics after new units converter -2gly_CI-NEB.inp -2gly_IT-NEB.inp -# numerics -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_EB-NEB.inp -2gly_IT-NEB.inp -# numerics -2gly_B-NEB.inp -2gly_CI-NEB.inp -# more numerics: NAG -2gly_IT-NEB.inp -# analytic electrostatic in Fist -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_EB-NEB.inp -2gly_IT-NEB.inp -# Numerical noise due to fixing of two single-precision constants -2gly_B-NEB.inp -2gly_CI-NEB.inp -2gly_EB-NEB.inp -2gly_IT-NEB.inp -# numerics after patch 0006 -2gly_B-NEB.inp -2gly_CI-NEB.inp -# Numerical changes due to new implementation of 14 nonboned terms -2gly_B-NEB.inp -# -2gly_CI-NEB.inp -#numerics -2gly_IT-NEB.inp -# Atomic energy and stress properties -2gly_B-NEB.inp -# Atomic energy and stress properties -2gly_CI-NEB.inp -# -2gly_B-NEB.inp -# -2gly_CI-NEB.inp -# -2gly_IT-NEB.inp -2gly_IT-NEB.inp diff --git a/tests/NEB/regtest-2/TEST_FILES_RESET b/tests/NEB/regtest-2/TEST_FILES_RESET deleted file mode 100644 index 17a378e8e9..0000000000 --- a/tests/NEB/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,121 +0,0 @@ -# -# Handling properly bad starting geometries -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-NEB.inp -# Problem in sync of the regtester -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-NEB.inp -# improving the geometry optimizer -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-NEB.inp -# making one test faster -2gly_DIIS-SD-NEB.inp -2gly_DIIS-OEP-NEB.inp -# -2gly_DIIS-SD-2.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -2gly_DIIS-DNEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -# faster bonded correct gaussian and bug fix for stress tensor in shell model -2gly_DIIS-NEB.inp -# new unique spline generation for LJ. bugfix for cutoff shell model -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-NEB.inp -# New memory distribution for FIST neighbor lists: resetting due to numerics -2gly_DIIS-DNEB.inp -# reset due to the new neighbor list for FIST. Numerics. -2gly_DIIS-SD-NEB.inp -# CODATA 2006 -2gly_DIIS-DNEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -# eps0 -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-DNEB.inp -# eps0 removed -2gly_DIIS-NEB.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-DNEB.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -2gly_DIIS-SD-2.inp -2gly_DIIS-NEB.inp -2gly_DIIS-DNEB.inp -# Numerical changes due to new implementation of 14 nonboned terms -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SD-2.inp -# -2gly_DIIS-SD-NEB.inp -# numerics after new units converter -2gly_DIIS-DNEB.inp -2gly_DIIS-SD-2.inp -# numerics -2gly_DIIS-SD-NEB.inp -# numerics -2gly_DIIS-DNEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SM.inp -# numerics -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -# more numerics: NAG -2gly_DIIS-DNEB.inp -# numerics (a common issue so it seems) -2gly_DIIS-NEB.inp -# analytic electrostatic in Fist -2gly_DIIS-DNEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SM.inp -# Numerical noise due to fixing of two single-precision constants -2gly_DIIS-OEP-NEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-DNEB.inp -2gly_DIIS-SM.inp -# numerics after patch 0006 -2gly_DIIS-SD-NEB.inp -# -2gly_DIIS-SM.inp -#numerics -2gly_DIIS-DNEB.inp -# Enable Band (NEB) runs using the core-shell model -2gly_DIIS-NEB.inp -# Atomic energy and stress properties -2gly_DIIS-SD-NEB.inp -# Atomic energy and stress properties -2gly_DIIS-SD-2.inp -# -2gly_DIIS-NEB.inp -# -2gly_DIIS-SD-NEB.inp -# -2gly_DIIS-DNEB.inp -# -2gly_DIIS-SD-2.inp -# -2gly_DIIS-SM.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -2gly_DIIS-SD-NEB.inp -2gly_DIIS-SD-2.inp -2gly_DIIS-DNEB.inp -# Numerics: now, same interpolated replica for different compilers -2gly_DIIS-DNEB.inp -2gly_DIIS-NEB.inp -2gly_DIIS-SM.inp diff --git a/tests/NEB/regtest-3/TEST_FILES_RESET b/tests/NEB/regtest-3/TEST_FILES_RESET deleted file mode 100644 index 3a5ffd93fa..0000000000 --- a/tests/NEB/regtest-3/TEST_FILES_RESET +++ /dev/null @@ -1,29 +0,0 @@ -# -# faster bonded correct gaussian and bug fix for stress tensor in shell model -2gly_IT-NEB-res.inp -# New memory distribution for FIST neighbor lists: resetting due to numerics -2gly_IT-NEB-res.inp -# CODATA 2006 -2gly_IT-NEB.inp -2gly_IT-NEB-res.inp -# eps0 -2gly_IT-NEB.inp -2gly_IT-NEB-res.inp -# more numerics for eps0 commit -2gly_IT-NEB-res.inp -# numerics -2gly_IT-NEB-res.inp -# numerics -2gly_IT-NEB.inp -2gly_IT-NEB-res.inp -# numerics -2gly_IT-NEB-res.inp -# analytic electrostatic in Fist -2gly_IT-NEB.inp -2gly_IT-NEB-res.inp -# Numerical noise due to fixing of two single-precision constants -2gly_IT-NEB.inp -2gly_IT-NEB-res.inp -# Numerical changes due to new implementation of 14 nonboned terms -2gly_IT-NEB-res.inp -2gly_IT-NEB.inp diff --git a/tests/NEB/regtest-4/TEST_FILES_RESET b/tests/NEB/regtest-4/TEST_FILES_RESET deleted file mode 100644 index f555a97baf..0000000000 --- a/tests/NEB/regtest-4/TEST_FILES_RESET +++ /dev/null @@ -1,84 +0,0 @@ -# -# bug fix restraint torsion -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# numerics after new units converter -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# numerics -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -#numerics parallel bfgs -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# numerics -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# numerics -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# analytic electrostatic in Fist -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -NEB-MIXED.inp -# Numerical noise due to fixing of two single-precision constants -NEB-MIXED.inp -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# Numerical changes due to new implementation of 14 nonboned terms -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -# numerics after patch 0006 -2gly_IT-NEB-CV.inp -2gly_IT-NEB-CV-res.inp -NEB-MIXED.inp -#numerics -2gly_DIIS-SD-2.inp -# Enable Band (NEB) runs using the core-shell model -2gly_IT-NEB-CV-res.inp -# Bug fix -2gly_IT-NEB-CV-res.inp -# Numerics -UO2-2x2x2-CI-NEB-core-shell.inp -UO2-2x2x2-CI-NEB-core-shell-res.inp -# Atomic energy and stress properties -2gly_IT-NEB-CV.inp -# Atomic energy and stress properties -2gly_IT-NEB-CV-res.inp -# Atomic energy and stress properties -UO2-2x2x2-CI-NEB-core-shell.inp -# Atomic energy and stress properties -UO2-2x2x2-CI-NEB-core-shell-res.inp -# improved BFGS and CELL_OPT, new defaults -2gly_IT-NEB-CV.inp -# improved BFGS and CELL_OPT, new defaults -2gly_IT-NEB-CV-res.inp -# stabilize BFGS with model Hessian -2gly_IT-NEB-CV.inp -# stabilize BFGS with model Hessian -2gly_IT-NEB-CV-res.inp -# more numerics -2gly_IT-NEB-CV-res.inp -2gly_IT-NEB-CV.inp -# BFGS fix atoms parallel bug fix + tiny improvement -2gly_IT-NEB-CV.inp -# BFGS fix atoms parallel bug fix + tiny improvement -2gly_IT-NEB-CV-res.inp -# -NEB-MIXED.inp -# -2gly_IT-NEB-CV.inp -# -2gly_IT-NEB-CV-res.inp -# -UO2-2x2x2-CI-NEB-core-shell.inp -# -UO2-2x2x2-CI-NEB-core-shell-res.inp -#improvement of bfgs and curvy steps -2gly_IT-NEB-CV.inp -#improvement of bfgs and curvy steps -2gly_IT-NEB-CV-res.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -NEB-MIXED.inp -UO2-2x2x2-CI-NEB-core-shell.inp -UO2-2x2x2-CI-NEB-core-shell-res.inp diff --git a/tests/Pimd/regtest-1/TEST_FILES_RESET b/tests/Pimd/regtest-1/TEST_FILES_RESET deleted file mode 100644 index 6c09dea583..0000000000 --- a/tests/Pimd/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,77 +0,0 @@ -# -# add files to be reset here -# -# -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint_fist.inp -# -h2o_pint.inp -# -h2o_pint.inp -# ASPC reset -h2o_pint.inp -#NL PP rewrite -h2o_pint.inp -# New initial guess ATOMIC -h2o_pint.inp -# helium-related changes -h2o_pint.inp -h2o_pint_fist.inp -# Update of atomic weights -h2o_pint.inp -h2o_pint_fist.inp -water-in-helium.inp -# 2010-07-14 default helium sampling scheme changed -helium-only.inp -water-in-helium.inp -# -h2o_pint.inp -h2o_pint_fist.inp -h2o_pint_fist_r.inp -# Numerical noise due to fixing of two single-precision constants -w512_pint_nose.inp -w512_pint_gle.inp -# 2010-10-12 'rotation state' of He particles restored after presampling now -helium-only.inp -water-in-helium.inp -# 2010-10-14 wavefunction restart from *-RESTART.wfn files left by the previous run (should be overwritten) -h2o_pint_qs_nose_restart.inp -# numerics after patch 0006 -w512_pint_gle.inp -# -h2o_pint_qs_nve.inp -# -h2o_pint_qs_nose.inp -# -h2o_pint_qs_nose_restart.inp -# wrong test criterion before -he32_density.inp -# initial centroid velocities: I/O bug fixed, rescaling added, default behavior changed -centroid_velocity_init.inp -# -w512_pint_nose.inp -# -w512_pint_gle.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -w512_pint_nose.inp -w512_pint_gle.inp -# -# Independant number of helium environments from number of processors -he32_density.inp -he32_only.inp -he32_only_restart.inp -water-in-helium.inp_ -water-in-helium-lastforce.inp -water-in-helium-restart.inp diff --git a/tests/Pimd/regtest-2/TEST_FILES_RESET b/tests/Pimd/regtest-2/TEST_FILES_RESET deleted file mode 100644 index 6c09dea583..0000000000 --- a/tests/Pimd/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,77 +0,0 @@ -# -# add files to be reset here -# -# -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint.inp -# -h2o_pint_fist.inp -# -h2o_pint.inp -# -h2o_pint.inp -# ASPC reset -h2o_pint.inp -#NL PP rewrite -h2o_pint.inp -# New initial guess ATOMIC -h2o_pint.inp -# helium-related changes -h2o_pint.inp -h2o_pint_fist.inp -# Update of atomic weights -h2o_pint.inp -h2o_pint_fist.inp -water-in-helium.inp -# 2010-07-14 default helium sampling scheme changed -helium-only.inp -water-in-helium.inp -# -h2o_pint.inp -h2o_pint_fist.inp -h2o_pint_fist_r.inp -# Numerical noise due to fixing of two single-precision constants -w512_pint_nose.inp -w512_pint_gle.inp -# 2010-10-12 'rotation state' of He particles restored after presampling now -helium-only.inp -water-in-helium.inp -# 2010-10-14 wavefunction restart from *-RESTART.wfn files left by the previous run (should be overwritten) -h2o_pint_qs_nose_restart.inp -# numerics after patch 0006 -w512_pint_gle.inp -# -h2o_pint_qs_nve.inp -# -h2o_pint_qs_nose.inp -# -h2o_pint_qs_nose_restart.inp -# wrong test criterion before -he32_density.inp -# initial centroid velocities: I/O bug fixed, rescaling added, default behavior changed -centroid_velocity_init.inp -# -w512_pint_nose.inp -# -w512_pint_gle.inp -# Numerics: OpenMP parallelisation of Fist nonbonded interactions -w512_pint_nose.inp -w512_pint_gle.inp -# -# Independant number of helium environments from number of processors -he32_density.inp -he32_only.inp -he32_only_restart.inp -water-in-helium.inp_ -water-in-helium-lastforce.inp -water-in-helium-restart.inp diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES_RESET b/tests/QMMM/DFTB/regtest/TEST_FILES_RESET deleted file mode 100644 index 0f417f7b34..0000000000 --- a/tests/QMMM/DFTB/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,32 +0,0 @@ -# -wdim_scc.inp -wdim_nonscc.inp -# new coordinates -wdim_scc.inp -wdim_nonscc.inp -wdimmc_scc.inp -wdimmc_nonscc.inp -epc_1.inp -epc_2.inp -epc_3.inp -epc_4.inp -# debug forces -wdim_scc.inp -wdim_nonscc.inp -epc_1.inp -epc_2.inp -epc_3.inp -epc_4.inp -#undef value access -epc_1.inp -epc_2.inp -epc_3.inp -epc_4.inp -# debug parallel -wdim_scc.inp -wdim_nonscc.inp -epc_1.inp -epc_2.inp -epc_3.inp -epc_4.inp - diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET b/tests/QMMM/QS/regtest-1/TEST_FILES_RESET deleted file mode 100644 index 342de14465..0000000000 --- a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,463 +0,0 @@ -# -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-10.inp -# numerical diifferences after reorganizing BFGS -H2O-qmmm-none-1.inp -# New spline implementation -Ar-qmmm.inp -H2O-qmmm-gauss-10.inp -H2O-qmmm-gauss-11.inp -H2O-qmmm-gauss-12.inp -H2O-qmmm-gauss-13.inp -H2O-qmmm-gauss-2.inp -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-4.inp -H2O-qmmm-gauss-5.inp -H2O-qmmm-gauss-6.inp -H2O-qmmm-gauss-7.inp -H2O-qmmm-gauss-8.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-grid-1.inp -H2O-qmmm-none-1.inp -#reset due to numerics -H2O-qmmm-gauss-4.inp -H2O-qmmm-none-1.inp -#due to bug in fixed_atoms -H2O-qmmm-gauss-14.inp -H2O-qmmm-gauss-15.inp -H2O-qmmm-gauss-16.inp -H2O-qmmm-gauss-17.inp -H2O-qmmm-gauss-18.inp -#new geoopt defaults -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-11.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-none-1.inp -# -Ar-qmmm.inp -# -H2O-qmmm-grid-1.inp -# -H2O-qmmm-gauss-4.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-none-1.inp -H2O-qmmm-gauss-2.inp -H2O-qmmm-gauss-5.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-11.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-15.inp -# -H2O-qmmm-gauss-16.inp -# -H2O-qmmm-gauss-17.inp -# -H2O-qmmm-gauss-18.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-16.inp -# -H2O-qmmm-gauss-18.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-16.inp -# -H2O-qmmm-gauss-18.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -Ar-qmmm.inp -# -Ar-qmmm.inp -# -Ar-qmmm.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-18.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-18.inp -# CODATA 2006 -Ar-qmmm.inp -H2O-qmmm-gauss-10.inp -H2O-qmmm-gauss-11.inp -H2O-qmmm-gauss-12.inp -H2O-qmmm-gauss-13.inp -H2O-qmmm-gauss-14.inp -H2O-qmmm-gauss-15.inp -H2O-qmmm-gauss-16.inp -H2O-qmmm-gauss-17.inp -H2O-qmmm-gauss-18.inp -H2O-qmmm-gauss-1.inp -H2O-qmmm-gauss-2.inp -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-4.inp -H2O-qmmm-gauss-5.inp -H2O-qmmm-gauss-6.inp -H2O-qmmm-gauss-7.inp -H2O-qmmm-gauss-8.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-none-1.inp -# -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-15.inp -# -H2O-qmmm-gauss-16.inp -# -H2O-qmmm-gauss-17.inp -# -H2O-qmmm-gauss-18.inp -# constant rootpi corrected -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-gauss-10.inp -H2O-qmmm-gauss-11.inp -H2O-qmmm-gauss-12.inp -H2O-qmmm-gauss-13.inp -# more numerics rootpi -H2O-qmmm-gauss-1.inp -# more numerics: NAG -Ar-qmmm.inp -# ASPC reset -H2O-qmmm-gauss-4.inp -# ASPC reset -H2O-qmmm-gauss-14.inp -# ASPC reset -H2O-qmmm-gauss-16.inp -# ASPC reset -H2O-qmmm-gauss-17.inp -# ASPC reset -H2O-qmmm-gauss-18.inp -# New initial guess ATOMIC -H2O-qmmm-gauss-4.inp -# New initial guess ATOMIC -H2O-qmmm-none-1.inp -# FFTW changes -Ar-qmmm.inp -# reset for FFT patch -Ar-qmmm.inp -# -Ar-qmmm.inp -# speedup changes for core_ppl -Ar-qmmm.inp -# bug fix -H2O-qmmm-gauss-11.inp -H2O-qmmm-gauss-4.inp -H2O-qmmm-none-1.inp -# FFTW3 now plans to use SSE by default -Ar-qmmm.inp -# fm to dbcsr -Ar-qmmm.inp -# analytic electrostatic in Fist -H2O-qmmm-gauss-10.inp -H2O-qmmm-gauss-13.inp -H2O-qmmm-gauss-14.inp -H2O-qmmm-gauss-15.inp -H2O-qmmm-gauss-16.inp -H2O-qmmm-gauss-17.inp -H2O-qmmm-gauss-18.inp -H2O-qmmm-gauss-2.inp -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-5.inp -H2O-qmmm-gauss-6.inp -H2O-qmmm-gauss-7.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-none-1.inp -# Update of atomic weights -H2O-qmmm-gauss-2.inp -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-5.inp -H2O-qmmm-gauss-6.inp -H2O-qmmm-gauss-7.inp -H2O-qmmm-gauss-8.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-gauss-10.inp -H2O-qmmm-gauss-12.inp -H2O-qmmm-gauss-13.inp -# Numerical noise due to fixing of two single-precision constants -H2O-qmmm-gauss-3.inp -H2O-qmmm-gauss-7.inp -H2O-qmmm-gauss-9.inp -H2O-qmmm-none-1.inp -# Numerics differences due to different distribution -H2O-qmmm-gauss-2.inp -# Numerics differences due to different distribution -H2O-qmmm-gauss-5.inp -# reset few regs w.r.t. several different compilers -Ar-qmmm.inp -# -H2O-qmmm-gauss-1.inp -# -H2O-qmmm-gauss-2.inp -# -H2O-qmmm-gauss-3.inp -# -H2O-qmmm-gauss-4.inp -# -H2O-qmmm-gauss-5.inp -# -H2O-qmmm-gauss-6.inp -# -H2O-qmmm-gauss-7.inp -# -H2O-qmmm-gauss-8.inp -# -H2O-qmmm-gauss-9.inp -# -H2O-qmmm-gauss-10.inp -# -H2O-qmmm-gauss-11.inp -# -H2O-qmmm-gauss-12.inp -# -H2O-qmmm-gauss-13.inp -# -H2O-qmmm-none-1.inp -# -H2O-qmmm-gauss-14.inp -# -H2O-qmmm-gauss-15.inp -# -H2O-qmmm-gauss-16.inp -# -H2O-qmmm-gauss-17.inp -# -H2O-qmmm-gauss-18.inp -# -H2O-qmmm-gauss-19.inp -# improved BFGS and CELL_OPT, new defaults -H2O-qmmm-gauss-4.inp -# improved BFGS and CELL_OPT, new defaults -H2O-qmmm-gauss-11.inp -# improved BFGS and CELL_OPT, new defaults -H2O-qmmm-none-1.inp -# improved BFGS and CELL_OPT, new defaults -H2O-qmmm-gauss-15.inp -# stabilize BFGS with model Hessian -H2O-qmmm-gauss-4.inp -# stabilize BFGS with model Hessian -H2O-qmmm-gauss-11.inp -# stabilize BFGS with model Hessian -H2O-qmmm-none-1.inp -# stabilize BFGS with model Hessian -H2O-qmmm-gauss-15.inp -# reset numerics -H2O-qmmm-none-force-mixing-1.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-qmmm-gauss-4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-qmmm-gauss-11.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-qmmm-none-1.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-qmmm-gauss-15.inp -# -H2O-qmmm-gauss-force-mixing-1.inp -H2O-qmmm-none-force-mixing-1.inp -# Numerics due to changed BFGS model Hessian -H2O-qmmm-gauss-4.inp -H2O-qmmm-gauss-11.inp -H2O-qmmm-none-1.inp -H2O-qmmm-gauss-15.inp -# -H2O-qmmm-gauss-force-mixing-1.inp diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET b/tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET deleted file mode 100644 index b46f32ba6c..0000000000 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET +++ /dev/null @@ -1,271 +0,0 @@ -# -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# CODATA 2006 -H2O-qmmm-gauss-14-geep-10.inp -H2O-qmmm-gauss-14-geep-11.inp -H2O-qmmm-gauss-14-geep-12.inp -H2O-qmmm-gauss-14-geep-13.inp -H2O-qmmm-gauss-14-geep-14.inp -H2O-qmmm-gauss-14-geep-15.inp -H2O-qmmm-gauss-14-geep-16.inp -H2O-qmmm-gauss-14-geep-17.inp -H2O-qmmm-gauss-14-geep-18.inp -H2O-qmmm-gauss-14-geep-2.inp -H2O-qmmm-gauss-14-geep-3.inp -H2O-qmmm-gauss-14-geep-4.inp -H2O-qmmm-gauss-14-geep-5.inp -H2O-qmmm-gauss-14-geep-6.inp -H2O-qmmm-gauss-14-geep-7.inp -H2O-qmmm-gauss-14-geep-8.inp -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# constant rootpi corrected -H2O-qmmm-gauss-14-geep-2.inp -H2O-qmmm-gauss-14-geep-3.inp -H2O-qmmm-gauss-14-geep-4.inp -H2O-qmmm-gauss-14-geep-5.inp -H2O-qmmm-gauss-14-geep-6.inp -H2O-qmmm-gauss-14-geep-7.inp -H2O-qmmm-gauss-14-geep-8.inp -H2O-qmmm-gauss-14-geep-9.inp -H2O-qmmm-gauss-14-geep-10.inp -H2O-qmmm-gauss-14-geep-11.inp -H2O-qmmm-gauss-14-geep-12.inp -H2O-qmmm-gauss-14-geep-13.inp -H2O-qmmm-gauss-14-geep-14.inp -H2O-qmmm-gauss-14-geep-15.inp -H2O-qmmm-gauss-14-geep-16.inp -H2O-qmmm-gauss-14-geep-17.inp -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET b/tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET deleted file mode 100644 index a6432d94e1..0000000000 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET +++ /dev/null @@ -1,216 +0,0 @@ -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# CODATA 2006 -H2O-qmmm-gauss-14-geep-10.inp -H2O-qmmm-gauss-14-geep-11.inp -H2O-qmmm-gauss-14-geep-12.inp -H2O-qmmm-gauss-14-geep-13.inp -H2O-qmmm-gauss-14-geep-14.inp -H2O-qmmm-gauss-14-geep-15.inp -H2O-qmmm-gauss-14-geep-16.inp -H2O-qmmm-gauss-14-geep-17.inp -H2O-qmmm-gauss-14-geep-18.inp -H2O-qmmm-gauss-14-geep-2.inp -H2O-qmmm-gauss-14-geep-3.inp -H2O-qmmm-gauss-14-geep-4.inp -H2O-qmmm-gauss-14-geep-5.inp -H2O-qmmm-gauss-14-geep-6.inp -H2O-qmmm-gauss-14-geep-7.inp -H2O-qmmm-gauss-14-geep-8.inp -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-2.inp -# -H2O-qmmm-gauss-14-geep-3.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-5.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-9.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp -# -H2O-qmmm-gauss-14-geep-7.inp -# -H2O-qmmm-gauss-14-geep-4.inp -# -H2O-qmmm-gauss-14-geep-6.inp -# -H2O-qmmm-gauss-14-geep-8.inp -# -H2O-qmmm-gauss-14-geep-10.inp -# -H2O-qmmm-gauss-14-geep-11.inp -# -H2O-qmmm-gauss-14-geep-12.inp -# -H2O-qmmm-gauss-14-geep-13.inp -# -H2O-qmmm-gauss-14-geep-14.inp -# -H2O-qmmm-gauss-14-geep-15.inp -# -H2O-qmmm-gauss-14-geep-16.inp -# -H2O-qmmm-gauss-14-geep-17.inp -# -H2O-qmmm-gauss-14-geep-18.inp diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET b/tests/QMMM/QS/regtest-3/TEST_FILES_RESET deleted file mode 100644 index 0ec62d624d..0000000000 --- a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET +++ /dev/null @@ -1,614 +0,0 @@ -# -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-grid-8.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-3.inp -# numerical diifferences after reorganizing BFGS -C4H10-qmmm-gauss-10.inp -C4H10-qmmm-gauss-2.inp -C4H10-qmmm-gauss-9.inp -# New spline implementation -C4H10-qmmm-gauss-10.inp -C4H10-qmmm-gauss-11.inp -C4H10-qmmm-gauss-2.inp -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-9.inp -C4H10-qmmm-grid-8.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -#reset due to the new test_type scheme -C11H24-qmmm-gauss-0.inp -#reset due to numerics -C11H24-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-3.inp -# new parallel scheme for QM/MM -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-6.inp -# improved parallel scheme for qm/mm. numerical reset -C4H10-qmmm-gauss-5.inp -# more complains from the regtester -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-grid-8.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-grid-8.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-grid-8.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-grid-8.inp -# -C4H10-qmmm-gauss-12.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-12.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-7.inp -# DFTB update -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# bug fix in clean bends -constr_hb_mm.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# more numerically stable spline generation -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -# change in definition for MT cutoff -sio2-qmmm-gauss-3.inp -# -sio2-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# CODATA 2006 -C11H24-qmmm-gauss-0.inp -C4H10-qmmm-gauss-0.inp -C4H10-qmmm-gauss-10.inp -C4H10-qmmm-gauss-11.inp -C4H10-qmmm-gauss-12.inp -C4H10-qmmm-gauss-1.inp -C4H10-qmmm-gauss-2.inp -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-9.inp -constr_hb_mm.inp -constr_hb_qm.inp -constr.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -sio2-qmmm-gauss-3.inp -water_3_dist.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# eps0 -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -# constant rootpi corrected -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -sio2-qmmm-gauss-3.inp -C4H10-qmmm-gauss-12.inp -constr_hb_mm.inp -constr_hb_qm.inp -# corrected build of ppnl lists -C4H10-qmmm-gauss-0.inp -# numerics -constr_hb_mm.inp -constr_hb_qm.inp -# ASPC reset -C4H10-qmmm-gauss-3.inp -# ASPC reset -C4H10-qmmm-gauss-4.inp -# ASPC reset -C4H10-qmmm-gauss-5.inp -# ASPC reset -C4H10-qmmm-gauss-6.inp -# ASPC reset -C4H10-qmmm-gauss-7.inp -# ASPC reset -C4H10-qmmm-gauss-12.inp -# ASPC reset -water_3_dist.inp -#NL PP rewrite -C11H24-qmmm-gauss-0.inp -C4H10-qmmm-gauss-0.inp -C4H10-qmmm-gauss-11.inp -C4H10-qmmm-gauss-1.inp -constr_hb_mm.inp -constr_hb_qm.inp -constr.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -sio2-qmmm-gauss-3.inp -# New initial guess ATOMIC -sio2-qmmm-gauss-1.inp -# New initial guess ATOMIC -sio2-qmmm-gauss-2.inp -# New initial guess ATOMIC -sio2-qmmm-gauss-3.inp -# bug fix -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -# analytic electrostatic in Fist -C11H24-qmmm-gauss-0.inp -C4H10-qmmm-gauss-10.inp -C4H10-qmmm-gauss-11.inp -C4H10-qmmm-gauss-12.inp -C4H10-qmmm-gauss-2.inp -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-9.inp -constr_hb_mm.inp -constr_hb_qm.inp -constr.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -# Update of atomic weights -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-12.inp -constr_hb_mm.inp -constr_hb_qm.inp -water_3_dist.inp -# Numerical noise due to fixing of two single-precision constants -C4H10-qmmm-gauss-3.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -sio2-qmmm-gauss-1.inp -sio2-qmmm-gauss-2.inp -# Numerics differences due to different distribution -C4H10-qmmm-gauss-12.inp -# more numerics -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-12.inp -C4H10-qmmm-gauss-4.inp -C4H10-qmmm-gauss-5.inp -C4H10-qmmm-gauss-6.inp -C4H10-qmmm-gauss-7.inp -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-0.inp -# -C4H10-qmmm-gauss-1.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -sio2-qmmm-gauss-1.inp -# -sio2-qmmm-gauss-2.inp -# -sio2-qmmm-gauss-3.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp -# -water_3_dist.inp -# improved BFGS and CELL_OPT, new defaults -C4H10-qmmm-gauss-2.inp -# improved BFGS and CELL_OPT, new defaults -C4H10-qmmm-gauss-9.inp -# improved BFGS and CELL_OPT, new defaults -C4H10-qmmm-gauss-10.inp -# improved BFGS and CELL_OPT, new defaults -C4H10-qmmm-gauss-11.inp -# improved BFGS and CELL_OPT, new defaults -C11H24-qmmm-gauss-0.inp -# improved BFGS and CELL_OPT, new defaults -constr.inp -# stabilize BFGS with model Hessian -C4H10-qmmm-gauss-2.inp -# stabilize BFGS with model Hessian -C4H10-qmmm-gauss-9.inp -# stabilize BFGS with model Hessian -C4H10-qmmm-gauss-10.inp -# stabilize BFGS with model Hessian -C4H10-qmmm-gauss-11.inp -# stabilize BFGS with model Hessian -C11H24-qmmm-gauss-0.inp -# stabilize BFGS with model Hessian -constr.inp -# reset numerics -C4H10-qmmm-gauss-6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C4H10-qmmm-gauss-2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C4H10-qmmm-gauss-9.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C4H10-qmmm-gauss-10.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C4H10-qmmm-gauss-11.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C11H24-qmmm-gauss-0.inp -# BFGS fix atoms parallel bug fix + tiny improvement -constr.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# Numerics due to changed BFGS model Hessian -C4H10-qmmm-gauss-2.inp -C4H10-qmmm-gauss-9.inp -C4H10-qmmm-gauss-10.inp -C4H10-qmmm-gauss-11.inp -C11H24-qmmm-gauss-0.inp -constr.inp -# -C4H10-qmmm-gauss-2.inp -# -C4H10-qmmm-gauss-3.inp -# -C4H10-qmmm-gauss-4.inp -# -C4H10-qmmm-gauss-5.inp -# -C4H10-qmmm-gauss-6.inp -# -C4H10-qmmm-gauss-7.inp -# -C4H10-qmmm-gauss-9.inp -# -C4H10-qmmm-gauss-10.inp -# -C4H10-qmmm-gauss-11.inp -# -C11H24-qmmm-gauss-0.inp -# -constr.inp -# -C4H10-qmmm-gauss-12.inp -# -constr_hb_mm.inp -# -constr_hb_qm.inp diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES_RESET b/tests/QMMM/QS/regtest-4/TEST_FILES_RESET deleted file mode 100644 index 6ed20ae89a..0000000000 --- a/tests/QMMM/QS/regtest-4/TEST_FILES_RESET +++ /dev/null @@ -1,330 +0,0 @@ -# -# -crys_per_qmmm.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -crys_per_qmmm_none.inp -# Using the kahan sums in the construction of the DDAPC -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -# ddapc speed improvements -crys_per_qmmm_anal.inp -# ddapc speed improvements -crys_per_qmmm_spln.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# changing the definition of ch_dens -acn-conn-1.inp -acn-qmmm-re.inp -# new parallel scheme for QM/MM -acn-conn-1.inp -acn-qmmm-re.inp -# improved parallel scheme for qm/mm. numerical reset -acn-conn-1.inp -acn-qmmm-re.inp -# bug fix in derivatives of DDAPC -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -crys_per_qmmm_spln.inp -# -acn-conn-1.inp -# -acn-conn-1.inp -#DFTB update -acn-conn-1.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -crys_per_qmmm.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -crys_per_qmmm_none.inp -# -acn-qmmm-re.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -crys_per_qmmm.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -crys_per_qmmm_none.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -crys_per_qmmm.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -crys_per_qmmm_none.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# CODATA 2006 -acn-conn-1.inp -acn-qmmm-re.inp -crys_per_qmmm_anal.inp -crys_per_qmmm.inp -crys_per_qmmm_none.inp -crys_per_qmmm_spln.inp -# -acn-conn-1.inp -# eps0 -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -acn-qmmm-re.inp -acn-conn-1.inp -wat_nacl.inp -# eps0 removed -crys_per_qmmm_spln.inp -acn-qmmm-re.inp -# more numerics for eps0 commit -acn-conn-1.inp -# constant rootpi corrected -crys_per_qmmm_spln.inp -wat_nacl.inp -# more numerics rootpi -crys_per_qmmm_anal.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -acn-conn-1.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -acn-qmmm-re.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-conn-1.inp -# numerics -acn-conn-1.inp -#NL PP rewrite -acn-conn-1.inp -acn-qmmm-re.inp -# New initial guess ATOMIC -acn-qmmm-re.inp -# New initial guess ATOMIC -acn-conn-1.inp -# FFTW changes -acn-qmmm-re.inp -# FFTW changes -acn-conn-1.inp -# reset for FFT patch -acn-qmmm-re.inp -# reset for FFT patch -acn-conn-1.inp -# -crys_per_qmmm_spln.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -crys_per_qmmm_spln.inp -# Refactoring of qs_core_hamiltonian -acn-qmmm-re.inp -# Refactoring of qs_core_hamiltonian -acn-conn-1.inp -# speedup changes for core_ppl -acn-conn-1.inp -#syevd -acn-conn-1.inp -# bug fix self-interaction with periodic images -acn-conn-1.inp -acn-qmmm-re.inp -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -# FFTW3 now plans to use SSE by default -crys_per_qmmm_anal.inp -# FFTW3 now plans to use SSE by default -acn-qmmm-re.inp -# FFTW3 now plans to use SSE by default -acn-conn-1.inp -# -acn-qmmm-re.inp -# -acn-conn-1.inp -# -acn-conn-1.inp -Si_tersoff_qmmm.inp -# -acn-conn-1.inp -# fm to dbcsr -crys_per_qmmm_anal.inp -# fm to dbcsr -crys_per_qmmm_spln.inp -# fm to dbcsr -acn-qmmm-re.inp -# fm to dbcsr -acn-conn-1.inp -# atomic code: unrestricted calculations -acn-conn-1.inp -# -acn-conn-1.inp -# Numerics -acn-conn-1.inp -# -acn-qmmm-re.inp -# analytic electrostatic in Fist -wat_nacl.inp -# Update of atomic weights -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -acn-conn-1.inp -# Numerics differences due to different distribution -acn-conn-1.inp -# Numerics introduced by major QS refactoring -acn-qmmm-re.inp -# Numerics introduced by major QS refactoring -acn-conn-1.inp -# -acn-conn-1.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# numerics -crys_per_qmmm_spln.inp -acn-conn-1.inp -crys_per_qmmm_anal.inp -acn-qmmm-re.inp -# -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -acn-qmmm-re.inp -acn-conn-1.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -crys_per_qmmm_spln.inp -acn-conn-1.inp -crys_per_qmmm_anal.inp -driver.inp -driver-restart.inp -# extended GTH pseudopotentials -acn-qmmm-re.inp -# extended GTH pseudopotentials -acn-conn-1.inp -# -crys_per_qmmm.inp -# -crys_per_qmmm_anal.inp -# -crys_per_qmmm_spln.inp -# -acn-qmmm-re.inp -# -wat_nacl.inp -# reset numerics -acn-conn-1.inp -acn-qmmm-re.inp -crys_per_qmmm_anal.inp -crys_per_qmmm_spln.inp -# -acn-conn-1.inp diff --git a/tests/QMMM/QS/regtest-cdft/TEST_FILES_RESET b/tests/QMMM/QS/regtest-cdft/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QMMM/QS/regtest-cdft/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES_RESET b/tests/QMMM/QS/regtest-gapw/TEST_FILES_RESET deleted file mode 100644 index 9e25a636f1..0000000000 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES_RESET +++ /dev/null @@ -1,87 +0,0 @@ -# -#reset due to the new test_type for geometry optimization -C11H24-qmmmgapw-gauss-0.inp -#reset due to numerics -C11H24-qmmmgapw-gauss-0.inp -#serious bug fix in the definition of the atomic kind -C11H24-qmmmgapwall-gauss-0.inp -C11H24-qmmmgapw-gauss-0.inp -H2O-qmmm-gapw-fdbg.inp -#reset due to numerics -C11H24-qmmmgapwall-gauss-0.inp -H2O-qmmm-gapw-fdbg.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapw-gauss-0.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapw-gauss-0.inp -# -H2O-qmmm-gapw-fdbg.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapw-gauss-0.inp -# -H2O-qmmm-gapw-fdbg.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapw-gauss-0.inp -# -H2O-qmmm-gapw-fdbg.inp -# CODATA 2006 -C11H24-qmmmgapwall-gauss-0.inp -C11H24-qmmmgapw-gauss-0.inp -H2O-qmmm-gapw-fdbg.inp -# eps0 -C11H24-qmmmgapw-gauss-0.inp -# constant rootpi corrected -C11H24-qmmmgapwall-gauss-0.inp -C11H24-qmmmgapw-gauss-0.inp -H2O-qmmm-gapw-fdbg.inp -#NL PP rewrite -C11H24-qmmmgapw-gauss-0.inp -# GAPW code rewrite -C11H24-qmmmgapwall-gauss-0.inp -# GAPW code rewrite -C11H24-qmmmgapw-gauss-0.inp -# GAPW code rewrite -H2O-qmmm-gapw-fdbg.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# GAPW rewrite 2nd step -C11H24-qmmmgapw-gauss-0.inp -#new HFX code -H2O-qmmm-hfx.inp -#restore screening for derivs -H2O-qmmm-hfx.inp -#bug fix screening force -H2O-qmmm-hfx.inp -# analytic electrostatic in Fist -C11H24-qmmmgapw-gauss-0.inp -H2O-qmmm-hfx.inp -# Update of atomic weights -H2O-qmmm-hfx.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapw-gauss-0.inp -# -H2O-qmmm-gapw-fdbg.inp -# -H2O-qmmm-hfx.inp -# improved BFGS and CELL_OPT, new defaults -C11H24-qmmmgapw-gauss-0.inp -# stabilize BFGS with model Hessian -C11H24-qmmmgapw-gauss-0.inp -# BFGS fix atoms parallel bug fix + tiny improvement -C11H24-qmmmgapw-gauss-0.inp -# Numerics due to changed BFGS model Hessian -C11H24-qmmmgapw-gauss-0.inp -# -H2O-qmmm-hfx.inp -# -C11H24-qmmmgapw-gauss-0.inp diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES_RESET b/tests/QMMM/QS/regtest-image/TEST_FILES_RESET deleted file mode 100644 index 3d32fd0654..0000000000 --- a/tests/QMMM/QS/regtest-image/TEST_FILES_RESET +++ /dev/null @@ -1,18 +0,0 @@ -# -# -Cu-H2-qmmm-image-1.inp -# -Cu-H2-qmmm-image-2.inp -# -Cu-H2-qmmm-image-3.inp -# -#reset due to changes in sign for external potential -Cu-H2-qmmm-image-2.inp -# more numerics -Cu-H2-qmmm-image-2.inp -#changed standard width for image charge Gaussian -Cu-H2-qmmm-image-1.inp -# -Cu-H2-qmmm-image-2.inp -# -Cu-H2-qmmm-image-3.inp diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES_RESET b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES_RESET deleted file mode 100644 index c6844221cf..0000000000 --- a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# -# diff --git a/tests/QMMM/QS/regtest-shell-pol/TEST_FILES_RESET b/tests/QMMM/QS/regtest-shell-pol/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET deleted file mode 100644 index c298915075..0000000000 --- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET +++ /dev/null @@ -1,24 +0,0 @@ -# -# reset numerics -Lysozyme_small_NVT.inp -tyrosine_NVT.inp -# -Lysozyme_small_NVT.inp -tyrosine_NVT.inp -# Initialise INTENT(OUT) variables -Lysozyme_small_NVT.inp -tyrosine_NVT.inp -# -Lysozyme_small_NVT.inp -# -Lysozyme_small_NVT.inp -# -Lysozyme_small_NVT.inp -tyrosine_NVT.inp -# -Lysozyme_small_NVT.inp -tyrosine_NVT.inp -# -tyrosine_NVT.inp -# -tyrosine_NVT.inp diff --git a/tests/QMMM/SE/regtest/TEST_FILES_RESET b/tests/QMMM/SE/regtest/TEST_FILES_RESET deleted file mode 100644 index 8dcfc1dca7..0000000000 --- a/tests/QMMM/SE/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,224 +0,0 @@ -# -water_3.inp -mol.inp -# -water_3.inp -# -mol.inp -# -water_3.inp -#DFTB update -water_3.inp -# using analytical gradients as default.. numerics 10^-11 -mol.inp -water_3_full.inp -water_3.inp -# -water_3_full.inp -# -water_3.inp -# -mol.inp -# -water_3_full.inp -# -water_3_NOwalls.inp -# -water_3_walls.inp -# -water_3.inp -# -mol.inp -# -water_3_full.inp -# -water_3_NOwalls.inp -# -water_3_walls.inp -# -water_3.inp -# -mol.inp -# -water_3_NOwalls.inp -# -water_3_walls.inp -# -zwitt.inp -# reset due to the use of calpar for AM1 and PM3 -h2_dbg_-2_2.inp -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol.inp -water_3_fdbg.inp -water_3_fdbg_inv.inp -water_3_full.inp -water_3.inp -water_3_NOwalls.inp -water_3_walls.inp -zwitt.inp -# -water_3_full.inp -# new integral module - numerics -water_3_full.inp -# CODATA 2006 -h2_dbg_0.inp -h2_dbg_1.inp -h2_dbg_-2_2.inp -h2_dbg_-2.inp -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol.inp -water_3_fdbg.inp -water_3_fdbg_inv.inp -water_3_full.inp -water_3.inp -water_3_NOwalls.inp -water_3_walls.inp -water_3_walls_q.inp -zwitt.inp -#numerics -water_3_full.inp -#numerics after new FOCK matrix construction -ch2o.inp -# eps0 -mol.inp -h2_dbg_0.inp -h2_dbg_1.inp -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -# numerics -water_3_fdbg.inp -water_3_fdbg_inv.inp -water_3_walls.inp -water_3_walls_q.inp -zwitt.inp -# numerics -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol.inp -mol_sph_cut.inp -# ASPC reset -water_3.inp -# ASPC reset -mol.inp -# ASPC reset -water_3_full.inp -# ASPC reset -water_3_full_num.inp -# ASPC reset -water_3_NOwalls.inp -# ASPC reset -water_3_walls.inp -# ASPC reset -water_3_walls_q.inp -# ASPC reset -mol_CSVR_gen1.inp -# ASPC reset -mol_CSVR_gen2.inp -# ASPC reset -mol_CSVR_gen3.inp -# ASPC reset -mol_sph_cut.inp -# New initial guess ATOMIC -water_3.inp -# New initial guess ATOMIC -mol.inp -# New initial guess ATOMIC -water_3_NOwalls.inp -# New initial guess ATOMIC -water_3_walls.inp -# New initial guess ATOMIC -water_3_walls_q.inp -# New initial guess ATOMIC -zwitt.inp -# New initial guess ATOMIC -mol_CSVR_gen1.inp -# New initial guess ATOMIC -mol_CSVR_gen2.inp -# New initial guess ATOMIC -mol_CSVR_gen3.inp -# New initial guess ATOMIC -mol_sph_cut.inp -# New wfn extrapolation -water_3.inp -mol.inp -water_3_full.inp -water_3_full_num.inp -water_3_NOwalls.inp -water_3_walls.inp -water_3_walls_q.inp -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol_sph_cut.inp - -# numerics -mol.inp -# bug fix DOF for linear molecules -h2_dbg_0.inp -h2_dbg_1.inp -# bug fix dof for linear mol/single atoms -h2_dbg_0.inp -h2_dbg_1.inp -# -zwitt.inp -# analytic electrostatic in Fist -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol.inp -mol_sph_cut.inp -# Update of atomic weights -water_3.inp -h2_dbg_0.inp -h2_dbg_1.inp -water_3_NOwalls.inp -water_3_walls.inp -water_3_walls_q.inp -# Numerical noise due to fixing of two single-precision constants -mol.inp -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol_sph_cut.inp -# -zwitt.inp -# reset numerics, fix upper limits in multiply -zwitt.inp -# -zwitt.inp -# Numerics introduced by major QS refactoring -zwitt.inp -# -mol_CSVR_gen1.inp -mol_CSVR_gen2.inp -mol_CSVR_gen3.inp -mol.inp -# Atomic energy and stress properties -zwitt.inp -# Numerics -water_3_walls_q.inp -# improved BFGS and CELL_OPT, new defaults -water_3_full.inp -# improved BFGS and CELL_OPT, new defaults -water_3_full_num.inp -# stabilize BFGS with model Hessian -water_3_full.inp -# stabilize BFGS with model Hessian -water_3_full_num.inp -# BFGS fix atoms parallel bug fix + tiny improvement -water_3_full.inp -# BFGS fix atoms parallel bug fix + tiny improvement -water_3_full_num.inp -# Numerics due to changed BFGS model Hessian -water_3_full.inp -water_3_full_num.inp -# -mol_sph_cut.inp -# -water_3_walls_q.inp diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES_RESET b/tests/QMMM/SE/regtest_2/TEST_FILES_RESET deleted file mode 100644 index 3b166606de..0000000000 --- a/tests/QMMM/SE/regtest_2/TEST_FILES_RESET +++ /dev/null @@ -1,222 +0,0 @@ -# -# -nh3_g4x6_excl_mm.inp -# -nh3_g4x6_excl_qm.inp -# -water_colv_excl_mm.inp -# -water_colv_excl_qm.inp -# -water_fixd_excl_qm.inp -# -water_g3x3_excl_mm.inp -# -water_g3x3_excl_qm.inp -# -nh3_g4x6_excl_mm.inp -# -nh3_g4x6_excl_qm.inp -# -water_colv_excl_mm.inp -# -water_colv_excl_qm.inp -# -water_fixd_excl_qm.inp -# -water_g3x3_excl_mm.inp -# -water_g3x3_excl_qm.inp -# -nh3_g4x6_excl_mm.inp -# -nh3_g4x6_excl_qm.inp -# -water_colv_excl_mm.inp -# -water_colv_excl_qm.inp -# -water_fixd_excl_mm.inp -# -water_fixd_excl_qm.inp -# -water_g3x3_excl_mm.inp -# -water_g3x3_excl_qm.inp -# reset due to the use of calpar for AM1 and PM3 -nh3_g4x6_excl_mm.inp -nh3_g4x6_excl_qm.inp -Si_tersoff_qmmm.inp -water_colv_excl_mm.inp -water_colv_excl_qm.inp -water_fixd_excl_mm.inp -water_fixd_excl_qm.inp -water_g3x3_excl_mm.inp -water_g3x3_excl_qm.inp -# -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# new integral driver - numerics -Si_tersoff_qmmm.inp -# CODATA 2006 -nh3_g4x6_excl_mm.inp -nh3_g4x6_excl_qm.inp -Si_tersoff_qmmm.inp -water_colv_excl_mm.inp -water_colv_excl_qm.inp -water_fixd_excl_mm.inp -water_fixd_excl_qm.inp -water_g3x3_excl_mm.inp -water_g3x3_excl_qm.inp -# -Si_tersoff_qmmm.inp -# new integral module -Si_tersoff_qmmm.inp -Si_tersoff_qmmm.inp -# reset: new fock1 -Si_tersoff_qmmm.inp -# numerics after new FOCK matrix construction -Si_tersoff_qmmm.inp -# numerics -Si_tersoff_qmmm.inp -# numerics -Si_tersoff_qmmm.inp -# bug fix fock1c_2el -Si_tersoff_qmmm.inp -# numerics -Si_tersoff_qmmm.inp -# numerics -nh3_g4x6_excl_mm.inp -nh3_g4x6_excl_qm.inp -water_colv_excl_qm.inp -water_fixd_excl_mm.inp -water_fixd_excl_qm.inp -water_g3x3_excl_qm.inp -# numerics -Si_tersoff_qmmm.inp -# ASPC reset -nh3_g4x6_excl_mm.inp -# ASPC reset -nh3_g4x6_excl_qm.inp -# ASPC reset -water_colv_excl_mm.inp -# ASPC reset -water_colv_excl_qm.inp -# ASPC reset -water_fixd_excl_qm.inp -# ASPC reset -water_g3x3_excl_mm.inp -# New initial guess ATOMIC -nh3_g4x6_excl_qm.inp -# New initial guess ATOMIC -Si_tersoff_qmmm.inp -# numerics -Si_tersoff_qmmm.inp -# New wfn extrapolation -nh3_g4x6_excl_mm.inp -nh3_g4x6_excl_qm.inp -water_colv_excl_mm.inp -water_colv_excl_qm.inp -water_fixd_excl_qm.inp -water_g3x3_excl_mm.inp -water_g3x3_excl_qm.inp -Si_tersoff_qmmm.inp -#substitution sm -> dbcsr -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# Numerics changes due to different distributions -Si_tersoff_qmmm.inp -# turned on dbcsr_multiply_fm_fm_t -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# Numerics change -Si_tersoff_qmmm.inp -# Numerics change -Si_tersoff_qmmm.inp -# fm to dbcsr -Si_tersoff_qmmm.inp -# convert mo_derivs to dbcsr -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# Numerics -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# analytic electrostatic in Fist -nh3_g4x6_excl_mm.inp -nh3_g4x6_excl_qm.inp -# Update of atomic weights -water_colv_excl_mm.inp -water_colv_excl_qm.inp -water_fixd_excl_mm.inp -water_fixd_excl_qm.inp -water_g3x3_excl_mm.inp -water_g3x3_excl_qm.inp -Si_tersoff_qmmm.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -Si_tersoff_qmmm.inp -# Numerics differences due to different distribution -Si_tersoff_qmmm.inp -# Numerics introduced by major QS refactoring -Si_tersoff_qmmm.inp -# -Si_tersoff_qmmm.inp -# numerics with refactoring the mopac guess -Si_tersoff_qmmm.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# atomic properties -Si_tersoff_qmmm.inp diff --git a/tests/QMMM/xTB/regtest/TEST_FILES_RESET b/tests/QMMM/xTB/regtest/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QMMM/xTB/regtest/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/TEST_FILES_RESET b/tests/QS/TEST_FILES_RESET deleted file mode 100644 index 5a55b5a0a9..0000000000 --- a/tests/QS/TEST_FILES_RESET +++ /dev/null @@ -1,15 +0,0 @@ -# -# add files to be reset here -# -# -C.inp -# -C.inp -# -C.inp -# -C.inp -# -C.inp -# New initial guess ATOMIC -C.inp diff --git a/tests/QS/regtest-admm-1/TEST_FILES_RESET b/tests/QS/regtest-admm-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-admm-2/TEST_FILES_RESET b/tests/QS/regtest-admm-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-admm-3/TEST_FILES_RESET b/tests/QS/regtest-admm-3/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-admm-4/TEST_FILES_RESET b/tests/QS/regtest-admm-4/TEST_FILES_RESET deleted file mode 100644 index d1e89bf5db..0000000000 --- a/tests/QS/regtest-admm-4/TEST_FILES_RESET +++ /dev/null @@ -1,6 +0,0 @@ -# -MD-1.inp -# -MD-2_OT.inp -# -MD-2_no_OT.inp diff --git a/tests/QS/regtest-admm-dm/TEST_FILES_RESET b/tests/QS/regtest-admm-dm/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-admm-gapw/TEST_FILES_RESET b/tests/QS/regtest-admm-gapw/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-admm-qps/TEST_FILES_RESET b/tests/QS/regtest-admm-qps/TEST_FILES_RESET deleted file mode 100644 index aaf150e45f..0000000000 --- a/tests/QS/regtest-admm-qps/TEST_FILES_RESET +++ /dev/null @@ -1,25 +0,0 @@ -# -CH4-ADMMS-stress-tensor-analytical.inp -CH4-ADMMS-stress-tensor-numerical.inp -H2O-ADMMP-OPTX.inp -H2O-ADMMS.inp -H2O-ADMMQ_debug_forces.inp -O2-triplett-ADMMP-debug_forces.inp -O2-triplett-ADMMS.inp -# -CH4-ADMMS-stress-tensor-analytical.inp -CH4-ADMMS-stress-tensor-numerical.inp -H2O-ADMMP-OPTX.inp -H2O-ADMMS.inp -H2O-ADMMQ_debug_forces.inp -O2-triplett-ADMMP-debug_forces.inp -O2-triplett-ADMMS.inp -#fix for generalized arnoldi ev -CH4-ADMMS-stress-tensor-numerical.inp -H2O-ADMMS.inp -# -CH4-ADMMS-stress-tensor-analytical.inp -# -CH4-ADMMS-stress-tensor-numerical.inp -# -CH4-ADMMS-stress-tensor-numerical.inp diff --git a/tests/QS/regtest-all-electron/TEST_FILES_RESET b/tests/QS/regtest-all-electron/TEST_FILES_RESET deleted file mode 100644 index d269d65388..0000000000 --- a/tests/QS/regtest-all-electron/TEST_FILES_RESET +++ /dev/null @@ -1,10 +0,0 @@ -# constant rootpi corrected -H2O-xrd.inp -H2O-rhotot-cube.inp -NO2-rhotot-cube.inp -# -H2O-xrd.inp -# -H2O-rhotot-cube.inp -# -NO2-rhotot-cube.inp diff --git a/tests/QS/regtest-almo-1/TEST_FILES_RESET b/tests/QS/regtest-almo-1/TEST_FILES_RESET deleted file mode 100644 index 506ec36433..0000000000 --- a/tests/QS/regtest-almo-1/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -new defaults for preconditioner -almo-d.inp -# -almo-x.inp -# -almo-guess.inp -# -almo-scf.inp diff --git a/tests/QS/regtest-almo-2/TEST_FILES_RESET b/tests/QS/regtest-almo-2/TEST_FILES_RESET deleted file mode 100644 index ccf5a2e797..0000000000 --- a/tests/QS/regtest-almo-2/TEST_FILES_RESET +++ /dev/null @@ -1,10 +0,0 @@ -new defaults for preconditioner -ion-pair.inp -# -almo-fullx.inp -# -almo-no-deloc.inp -# -FH-chain.inp -# Dramatically reduced complexity (and physical meaning) of S-ALMO regtest -s-almo-no-deloc.inp diff --git a/tests/QS/regtest-almo-eda/TEST_FILES_RESET b/tests/QS/regtest-almo-eda/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-almo-eda/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-almo-md/TEST_FILES_RESET b/tests/QS/regtest-almo-md/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-almo-md/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-almo-strong/TEST_FILES_RESET b/tests/QS/regtest-almo-strong/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-almo-strong/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-as/TEST_FILES_RESET b/tests/QS/regtest-as/TEST_FILES_RESET deleted file mode 100644 index 4d11d1f99c..0000000000 --- a/tests/QS/regtest-as/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# Enter input files to reset -# diff --git a/tests/QS/regtest-bs/TEST_FILES_RESET b/tests/QS/regtest-bs/TEST_FILES_RESET deleted file mode 100644 index 370ea79500..0000000000 --- a/tests/QS/regtest-bs/TEST_FILES_RESET +++ /dev/null @@ -1,168 +0,0 @@ -# Enter input files to reset -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# Numerics changes due to different distributions -cu2cl6_m1_std.inp -# Numerics changes due to different distributions -cu2cl6_m3_std.inp -# Numerics changes due to different distributions -cu2cl6_m1_clp6cud9.inp -# Numerics changes due to different distributions -cu2cl6_m3_clp6cud9.inp -# turned on dbcsr_multiply_fm_fm_t -cu2cl6_m1_std.inp -# turned on dbcsr_multiply_fm_fm_t -cu2cl6_m3_std.inp -# turned on dbcsr_multiply_fm_fm_t -cu2cl6_m3_clp6cud9.inp -# new general distribution -cu2cl6_m1_std.inp -# new general distribution -cu2cl6_m3_std.inp -# new general distribution -cu2cl6_m3_clp6cud9.inp -# Numerics change -cu2cl6_m3_std.inp -# Different machines, different results -cu2cl6_m3_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# numerics -cu2cl6_m1_std.inp -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# fm to dbcsr -cu2cl6_m1_std.inp -# fm to dbcsr -cu2cl6_m3_std.inp -# fm to dbcsr -cu2cl6_m1_clp6cud9.inp -# fm to dbcsr -cu2cl6_m3_clp6cud9.inp -# atomic code: unrestricted calculations -cu2cl6_m1_std.inp -# atomic code: unrestricted calculations -cu2cl6_m3_std.inp -# atomic code: unrestricted calculations -cu2cl6_m1_clp6cud9.inp -# atomic code: unrestricted calculations -cu2cl6_m3_clp6cud9.inp -# convert mo_derivs to dbcsr -cu2cl6_m1_std.inp -# convert mo_derivs to dbcsr -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# Numerics -cu2cl6_m1_std.inp -# Numerics -cu2cl6_m3_std.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -cu2cl6_m1_clp6cud9.inp -cu2cl6_m1_std.inp -cu2cl6_m3_std.inp -# Numerics due to DBCSR images. -cu2cl6_m1_std.inp -# Numerics due to DBCSR images. -cu2cl6_m3_std.inp -# Numerics due to DBCSR images. -cu2cl6_m1_clp6cud9.inp -# Numerics due to DBCSR images. -cu2cl6_m3_clp6cud9.inp -# Numerics differences due to different distribution -cu2cl6_m1_std.inp -# Numerics differences due to different distribution -cu2cl6_m3_std.inp -# Numerics differences due to different distribution -cu2cl6_m1_clp6cud9.inp -# Numerics differences due to different distribution -cu2cl6_m3_clp6cud9.inp -# reset numerics, fix upper limits in multiply -cu2cl6_m1_std.inp -# reset numerics, fix upper limits in multiply -cu2cl6_m3_std.inp -# reset numerics, fix upper limits in multiply -cu2cl6_m1_clp6cud9.inp -# reset numerics, fix upper limits in multiply -cu2cl6_m3_clp6cud9.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# Numerics introduced by major QS refactoring -cu2cl6_m1_std.inp -# Numerics introduced by major QS refactoring -cu2cl6_m3_std.inp -# Numerics introduced by major QS refactoring -cu2cl6_m1_clp6cud9.inp -# Numerics introduced by major QS refactoring -cu2cl6_m3_clp6cud9.inp -# Numerics due to new local multiplication. -cu2cl6_m1_std.inp -# Numerics due to new local multiplication. -cu2cl6_m3_std.inp -# Numerics due to new local multiplication. -cu2cl6_m1_clp6cud9.inp -# Numerics due to new local multiplication. -cu2cl6_m3_clp6cud9.inp -# extended GTH pseudopotentials -cu2cl6_m1_std.inp -# extended GTH pseudopotentials -cu2cl6_m3_std.inp -# extended GTH pseudopotentials -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp -# -cu2cl6_m3_clp6cud9.inp -# reset numerics -cu2cl6_m3_std.inp -# more numerics -cu2cl6_m1_std.inp -# -cu2cl6_m1_std.inp -# -cu2cl6_m3_std.inp -# -cu2cl6_m1_clp6cud9.inp diff --git a/tests/QS/regtest-cdft-1/TEST_FILES_RESET b/tests/QS/regtest-cdft-1/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-1/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-2/TEST_FILES_RESET b/tests/QS/regtest-cdft-2/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-3-1/TEST_FILES_RESET b/tests/QS/regtest-cdft-3-1/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-3-1/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-3/TEST_FILES_RESET b/tests/QS/regtest-cdft-3/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-3/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-4-1/TEST_FILES_RESET b/tests/QS/regtest-cdft-4-1/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-4-1/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-4-2/TEST_FILES_RESET b/tests/QS/regtest-cdft-4-2/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-4-2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-4-3/TEST_FILES_RESET b/tests/QS/regtest-cdft-4-3/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-4-3/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-5/TEST_FILES_RESET b/tests/QS/regtest-cdft-5/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-5/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-diag/TEST_FILES_RESET b/tests/QS/regtest-cdft-diag/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-diag/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES_RESET b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES_RESET b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-chi-1/TEST_FILES_RESET b/tests/QS/regtest-chi-1/TEST_FILES_RESET deleted file mode 100644 index d7335ab8b5..0000000000 --- a/tests/QS/regtest-chi-1/TEST_FILES_RESET +++ /dev/null @@ -1,203 +0,0 @@ -# Enter input files to reset -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# CODATA 2006 -H2O-chi-gpw-1.inp -H2O-chi-gpw-2.inp -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -O2-uks-chi-gpw-1.inp -# -H2O-chi-gpw-1.inp -H2O-chi-gpw-2.inp -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-2.inp - -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -#NL PP rewrite -H2O-chi-gpw-1.inp -H2O-chi-gpw-2.inp -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-2.inp -# New initial guess ATOMIC -H2O-chi-gpw-1.inp -# New initial guess ATOMIC -H2O-chi-gpw-2.inp -# New initial guess ATOMIC -O2-uks-chi-gpw-1.inp -# New initial guess ATOMIC -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -H2O-chi-gpw-2.inp -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-2.inp -# FFTW changes -O2-uks-chi-gpw-1.inp -# FFTW changes -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -H2O-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# Refactoring of qs_core_hamiltonian -O2-uks-chi-gpw-1.inp -# Refactoring of qs_core_hamiltonian -O2-uks-chi-gpw-2.inp -# reduced precision -H2O-chi-gpw-1.inp -# reduced precision -H2O-chi-gpw-2.inp -# reduced precision -O2-uks-chi-gpw-1.inp -# reduced precision -O2-uks-chi-gpw-2.inp -# merged linres and ot preconditioner -O2-uks-chi-gpw-1.inp -# merged linres and ot preconditioner -O2-uks-chi-gpw-2.inp -# speedup changes for core_ppl -O2-uks-chi-gpw-1.inp -# speedup changes for core_ppl -O2-uks-chi-gpw-2.inp -#syevd -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-2.inp -# FFTW3 now plans to use SSE by default -O2-uks-chi-gpw-1.inp -# FFTW3 now plans to use SSE by default -O2-uks-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -O2-uks-chi-gpw-3.inp -O2-uks-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# changed eps to 1e-6 -H2O-chi-gpw-1.inp -# changed eps to 1e-6 -H2O-chi-gpw-2.inp -# changed eps to 1e-6 -O2-uks-chi-gpw-1.inp -# changed eps to 1e-6 -O2-uks-chi-gpw-2.inp -# turned on dbcsr_multiply_fm_fm_t -O2-uks-chi-gpw-1.inp -# turned on dbcsr_multiply_fm_fm_t -O2-uks-chi-gpw-2.inp -# Numerics introduced by major QS refactoring -O2-uks-chi-gpw-1.inp -# Numerics introduced by major QS refactoring -O2-uks-chi-gpw-2.inp -# -H2O-chi-gpw-1.inp -# -H2O-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp -# -O2-uks-chi-gpw-1.inp -# -O2-uks-chi-gpw-2.inp diff --git a/tests/QS/regtest-debug-1/TEST_FILES_RESET b/tests/QS/regtest-debug-1/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-debug-1/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-debug-2/TEST_FILES_RESET b/tests/QS/regtest-debug-2/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-debug-2/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-debug-3/TEST_FILES_RESET b/tests/QS/regtest-debug-3/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-debug-3/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-dft-filtermat/TEST_FILES_RESET b/tests/QS/regtest-dft-filtermat/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES_RESET b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES_RESET deleted file mode 100644 index 44aee12d22..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -#do not accumulate shift in outer scf preconditioner -ch4-ch4-gpw-vdw.inp -#improvements to full_single inverse -ch4-ch4-gpw-vdw.inp -new defaults for preconditioner -ch4-ch4-gpw-vdw.inp -#fix for generalized arnoldi ev -ch4-ch4-gpw-vdw.inp diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES_RESET b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES_RESET b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES_RESET deleted file mode 100644 index a59062f038..0000000000 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -#reset due to problems in initialization of test -argon13.inp -# -argon-beef.inp diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES_RESET b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES_RESET deleted file mode 100644 index ba1fba868c..0000000000 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES_RESET +++ /dev/null @@ -1,58 +0,0 @@ -new defaults for preconditioner -H2-big-4.inp -# improved Hotelling -H2-big-4.inp -# -H2-big-1.inp -# -H2-big-2.inp -# -H2-big-3.inp -# -H2-big-7.inp -# -H2-big-8.inp -# -H2-big-9.inp -# -H2-big-10.inp -# -H2-big-11.inp -# -H2-big-12.inp -# -H2O-32-se-ls-2.inp -# -H2-big-nimages.inp -# -H2O-32-dftb-ls-2.inp -# -H2O-32-dftb-ls-2-2.inp -# -H2O-32-dftb-ls-3.inp -# -H2-big-1.inp -# -H2-big-2.inp -# -H2-big-3.inp -# -H2-big-4.inp -# -H2-big-5.inp -# -H2-big-6.inp -# -H2-big-7.inp -# -H2-big-8.inp -# -H2-big-9.inp -# -H2-big-10.inp -# -H2-big-11.inp -# -H2-big-12.inp -# -H2-big-nimages.inp diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES_RESET b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES_RESET deleted file mode 100644 index 745c2da533..0000000000 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES_RESET +++ /dev/null @@ -1,22 +0,0 @@ -# -H2O-32-dftb-trs4.inp -# -H2O-32-dftb-ls-4.inp -# -ace_ala_nme_pm6_01.inp -# -ace_ala_nme_pm6_02.inp -# -ace_ala_nme_pm6_03.inp -# -ace_ala_nme_pm6_04.inp -# -ace_ala_nme_pm6_05.inp -# -ace_ala_nme_pm6_06.inp -# -H2O-32-dftb-trs4.inp -# -H2O-32-dftb-ls-5.inp -# -H2O-32-dftb-ls-6.inp diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES_RESET b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES_RESET deleted file mode 100644 index 9493a861f3..0000000000 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES_RESET +++ /dev/null @@ -1,64 +0,0 @@ -# -H2O-32-dftb-trs4-dyn.inp -# -H2O-dft-ecube.inp -# -H2O-restart-write.inp -# -H2O-restart-read.inp -# -H2O-restart-read-curvy.inp -# -ch4_DIIS-TRS4.inp -# -cho_DIIS-TRS4.inp -# -H2O-32-dftb-ls-7.inp -# -H2O-32-dftb-ls-8.inp -# -H2O-32-dftb-trs4-dyn.inp -# -H2_curvy-1.inp -# -H2_curvy-2.inp -# -H2_curvy-3.inp -# -H2O-chebyshev-01.inp -# -H2O-dft-ecube.inp -# -H2O-dipole.inp -# -H2O-restart-write.inp -# -H2O-restart-read.inp -# -H2O-restart-read-curvy.inp -# -H2O-dftb-tc2-1.inp -# -H2O-dftb-tc2-2.inp -# -ch4_DIIS-TRS4.inp -# -cho_DIIS-TRS4.inp -# -H2_curvy-1.inp -# -H2_curvy-2.inp -# -H2_curvy-3.inp -# -H2O-dft-ecube.inp -# -H2O-dipole.inp -# -H2O-restart-write.inp -# -H2O-restart-read.inp -# -H2O-restart-read-curvy.inp -# -H2O-curvy-prop.inp diff --git a/tests/QS/regtest-dm-ls-scf-4/TEST_FILES_RESET b/tests/QS/regtest-dm-ls-scf-4/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-double-hybrid-1/TEST_FILES_RESET b/tests/QS/regtest-double-hybrid-1/TEST_FILES_RESET deleted file mode 100644 index f0c9564075..0000000000 --- a/tests/QS/regtest-double-hybrid-1/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# Changed default values in WFC_GPW -H2O_B2PLYP_GPW.inp diff --git a/tests/QS/regtest-double-hybrid-2/TEST_FILES_RESET b/tests/QS/regtest-double-hybrid-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES_RESET b/tests/QS/regtest-double-hybrid-3/TEST_FILES_RESET deleted file mode 100644 index b9cb67f464..0000000000 --- a/tests/QS/regtest-double-hybrid-3/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -## new C9 code, new CN function for -D3 -H2O_B2PLYP_D3.inp diff --git a/tests/QS/regtest-ec/TEST_FILES_RESET b/tests/QS/regtest-ec/TEST_FILES_RESET deleted file mode 100644 index fefd0eb339..0000000000 --- a/tests/QS/regtest-ec/TEST_FILES_RESET +++ /dev/null @@ -1,83 +0,0 @@ -# -# add files to be reset here -# -H2_MD.inp -# redefine libxc interface -H2-libxc.inp -# faster testcase -H2-libxc.inp -# reset numerics -H2_MD-2.inp -H2_MD.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# new coloring algo -H2_MD-2.inp -# fix extrapolation for ls scf -H2_MD.inp -H2_MD-2.inp -H2_MD-3.inp -# fix extrapolation with S_PRECONDITIONER -H2_MD.inp -H2_MD-2.inp -H2_MD-3.inp -# -H2-libxc.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp -# -H2-libxc.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# -H2-libxc.inp -# -H2-libxc-ot.inp -# -H2-libxc-diag.inp -# -H2_KG-1.inp -# -H2_KG-2.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp diff --git a/tests/QS/regtest-elpa-2/TEST_FILES_RESET b/tests/QS/regtest-elpa-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-elpa-qr/TEST_FILES_RESET b/tests/QS/regtest-elpa-qr/TEST_FILES_RESET deleted file mode 100644 index 3734215b96..0000000000 --- a/tests/QS/regtest-elpa-qr/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# -# add files to be reset here -# \ No newline at end of file diff --git a/tests/QS/regtest-elpa/TEST_FILES_RESET b/tests/QS/regtest-elpa/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-embed/TEST_FILES_RESET b/tests/QS/regtest-embed/TEST_FILES_RESET deleted file mode 100644 index 0850e942c5..0000000000 --- a/tests/QS/regtest-embed/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -# -# Reset for relaxed criteria needed for speedup -# -H2O_H2_pbe_rpa_restart.inp diff --git a/tests/QS/regtest-epr-1/TEST_FILES_RESET b/tests/QS/regtest-epr-1/TEST_FILES_RESET deleted file mode 100644 index 87ae2d2d16..0000000000 --- a/tests/QS/regtest-epr-1/TEST_FILES_RESET +++ /dev/null @@ -1,216 +0,0 @@ -# Enter input files to reset -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# CODATA 2006 -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# constant rootpi corrected -NO2-EPR-2.inp -NO2-EPR-3.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-2.inp -NO2-EPR-3.inp -# -NO2-EPR-2.inp -NO2-EPR-3.inp -#NL PP rewrite -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-keys-1.inp -# New initial guess ATOMIC -NO2-EPR-1.inp -# New initial guess ATOMIC -NO2-EPR-2.inp -# New initial guess ATOMIC -NO2-EPR-3.inp -# New initial guess ATOMIC -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -NO2-EPR-keys-1.inp -# GAPW code rewrite -NO2-EPR-2.inp -# GAPW code rewrite -NO2-EPR-3.inp -# replace matmul by dgemm -NO2-EPR-2.inp -# replace matmul by dgemm -NO2-EPR-3.inp -# -NO2-EPR-2.inp -NO2-EPR-3.inp -# FFTW changes -NO2-EPR-1.inp -# FFTW changes -NO2-EPR-2.inp -# FFTW changes -NO2-EPR-keys-1.inp -# reset for FFT patch -NO2-EPR-1.inp -# reset for FFT patch -NO2-EPR-2.inp -# reset for FFT patch -NO2-EPR-keys-1.inp -# -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-3.inp -# -NO2-EPR-2.inp -NO2-EPR-3.inp -# GAPW rewrite 2nd step -NO2-EPR-2.inp -# GAPW rewrite 2nd step -NO2-EPR-3.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-1.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-2.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-3.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-keys-1.inp -# updated all electron integrals -NO2-EPR-3.inp -# selected states -NO2-EPR-1.inp -# selected states -NO2-EPR-2.inp -# selected states -NO2-EPR-3.inp -# selected states -NO2-EPR-keys-1.inp -# merged linres and ot preconditioner -NO2-EPR-1.inp -# merged linres and ot preconditioner -NO2-EPR-2.inp -# merged linres and ot preconditioner -NO2-EPR-3.inp -# merged linres and ot preconditioner -NO2-EPR-keys-1.inp -# GAPW memory usage -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# changed eps to 1e-6 -NO2-EPR-3.inp -# fix epr bug -NO2-EPR-2.inp -# fix epr bug -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-keys-1.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-keys-1.inp diff --git a/tests/QS/regtest-epr-2/TEST_FILES_RESET b/tests/QS/regtest-epr-2/TEST_FILES_RESET deleted file mode 100644 index 0382d1811e..0000000000 --- a/tests/QS/regtest-epr-2/TEST_FILES_RESET +++ /dev/null @@ -1,137 +0,0 @@ -# Enter input files to reset -# constant rootpi corrected -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# unified cube_center -NO2-EPR-1.inp -# unified cube_center -NO2-EPR-2.inp -# unified cube_center -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# New initial guess ATOMIC -NO2-EPR-1.inp -# New initial guess ATOMIC -NO2-EPR-2.inp -# New initial guess ATOMIC -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# GAPW code rewrite -NO2-EPR-1.inp -# GAPW code rewrite -NO2-EPR-2.inp -# GAPW code rewrite -NO2-EPR-3.inp -# replace matmul by dgemm -NO2-EPR-1.inp -# replace matmul by dgemm -NO2-EPR-2.inp -# replace matmul by dgemm -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# FFTW changes -NO2-EPR-1.inp -# FFTW changes -NO2-EPR-2.inp -# FFTW changes -NO2-EPR-3.inp -# reset for FFT patch -NO2-EPR-1.inp -# reset for FFT patch -NO2-EPR-2.inp -# reset for FFT patch -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp -# -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# speedup projection -NO2-EPR-1.inp -# speedup projection -NO2-EPR-2.inp -# speedup projection -NO2-EPR-3.inp -# GAPW rewrite 2nd step -NO2-EPR-1.inp -# GAPW rewrite 2nd step -NO2-EPR-2.inp -# GAPW rewrite 2nd step -NO2-EPR-3.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-1.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-2.inp -# Refactoring of qs_core_hamiltonian -NO2-EPR-3.inp -# updated all electron integrals -NO2-EPR-1.inp -# updated all electron integrals -NO2-EPR-2.inp -# updated all electron integrals -NO2-EPR-3.inp -# selected states -NO2-EPR-1.inp -# selected states -NO2-EPR-2.inp -# selected states -NO2-EPR-3.inp -# merged linres and ot preconditioner -NO2-EPR-1.inp -# merged linres and ot preconditioner -NO2-EPR-2.inp -# merged linres and ot preconditioner -NO2-EPR-3.inp -# reduce memory need for chi -NO2-EPR-2.inp -# GAPW memory usage -NO2-EPR-1.inp -NO2-EPR-2.inp -NO2-EPR-3.inp -# changed eps to 1e-6 -NO2-EPR-1.inp -# changed eps to 1e-6 -NO2-EPR-3.inp -# fix epr bug -NO2-EPR-1.inp -# fix epr bug -NO2-EPR-2.inp -# fix epr bug -NO2-EPR-3.inp -# -NO2-EPR-1.inp -# -NO2-EPR-2.inp -# -NO2-EPR-3.inp diff --git a/tests/QS/regtest-fftw/TEST_FILES_RESET b/tests/QS/regtest-fftw/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gapw-1/TEST_FILES_RESET b/tests/QS/regtest-gapw-1/TEST_FILES_RESET deleted file mode 100644 index 00e24bdc82..0000000000 --- a/tests/QS/regtest-gapw-1/TEST_FILES_RESET +++ /dev/null @@ -1,176 +0,0 @@ -# -# reset Cu.inp for testing the TEST_FILES_RESET feature -# -# -CO.inp -# -CO_xastphh.inp -# -CO_xastpfh.inp -CO.inp -CO_xastphh.inp -CO_xastpfh.inp -# change in definition for MT cutoff -CO.inp -CO_xastphh.inp. -CO_xastphh_r.inp -CO_xastpfh.inp -# -CO_xastphh.inp -# speeding up few regtests -CO.inp -CO_xastpfh.inp -CO_xastphh.inp -CO_xastphh_r.inp -# -CO.inp -# -CO_xastphh.inp -# -CO_xastphh_r.inp -# -CO_xastpfh.inp -# -CO.inp -# -CO_xastphh.inp -# -CO_xastphh_r.inp -# -CO_xastpfh.inp -# CODATA 2006 -CO.inp -CO_xastpfh.inp -CO_xastphh.inp -CO_xastphh_r.inp -# constant rootpi corrected -CO.inp -CO_xastphh.inp -CO_xastphh_r.inp -CO_xastpfh.inp -# New initial guess ATOMIC -CO.inp -# New initial guess ATOMIC -CO_xastphh.inp -# New initial guess ATOMIC -CO_xastphh_r.inp -# New initial guess ATOMIC -CO_xastpfh.inp -# GAPW rewrite 2nd step -CO.inp -# GAPW rewrite 2nd step -CO_xastphh.inp -# GAPW rewrite 2nd step -CO_xastpfh.inp -# changes in XAS code -CO_xastphh_r.inp -CO_xastpfh.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -c8_broy_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -c8_pmix_gapw_all_xashh.inp -# Numerics due to DBCSR images. -c8_broy_gapw_all_xashh.inp -# -c8_broy_gapw_all_xashh.inp -# reset few regs w.r.t. several different compilers -c8_pmix_gapw_all.inp -c8_pmix_gapw_all_xashh.inp -CO_xastpfh.inp -CO_xastphh_r.inp -# Numerics introduced by major QS refactoring -c8_pmix_gapw_all.inp -# Numerics introduced by major QS refactoring -c8_pmix_gapw_all_xashh.inp -# Numerics introduced by major QS refactoring -c8_broy_gapw_all_xashh.inp -# making some order in the regtests: getting ready for the new one -CO_xastpfh.inp -# DBCSR Numerics -c8_broy_gapw_all_xashh.inp -# -c8_broy_gapw_all_xashh.inp -# Numerics due to new local multiplication. -c8_broy_gapw_all_xashh.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# -c8_broy_gapw_all_xashh.inp -# -c8_pmix_gapw_all.inp -# -c8_pmix_gapw_all_xashh.inp -# -c8_broy_gapw_all.inp -# -c8_broy_gapw_all_xashh.inp -# more numerics -c8_broy_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -c8_pmix_gapw_all_xashh.inp -# -c8_pmix_gapw_all.inp -# -c8_pmix_gapw_all_xashh.inp -# -c8_broy_gapw_all_xashh.inp -# -CO_xastpfh_gsot.inp -c8_broy_gapw_all_xashh.inp -# -c8_broy_gapw_all.inp -# -c8_broy_gapw_all_xashh.inp -# -c8_broy_gapw_all.inp -c8_broy_gapw_all_xashh.inp -# -c8_broy_gapw_all.inp -c8_broy_gapw_all_xashh.inp diff --git a/tests/QS/regtest-gapw-2/TEST_FILES_RESET b/tests/QS/regtest-gapw-2/TEST_FILES_RESET deleted file mode 100644 index a6c24db2cd..0000000000 --- a/tests/QS/regtest-gapw-2/TEST_FILES_RESET +++ /dev/null @@ -1,113 +0,0 @@ -# -# reset Cu.inp for testing the TEST_FILES_RESET feature -# -# -H2-pbe-restart-run.inp -# -H2-pbe-restart-rerun.inp -#change in definition for MT cutoff -Li-ROKS.inp -C-levelshift.inp -H2-pbe-restart-run.inp -H2-pbe-restart-rerun.inp -# -H2-pbe-restart-run.inp -H2-pbe-restart-run.inp -# -Li-ROKS.inp -# -NO2-ROKS.inp -# -C-levelshift.inp -# -H2-pbe-restart-run.inp -# -H2-pbe-restart-rerun.inp -# -Li-ROKS.inp -# -NO2-ROKS.inp -# -C-levelshift.inp -# -H2-pbe-restart-run.inp -# -H2-pbe-restart-rerun.inp -# CODATA 2006 -C-levelshift.inp -H2-pbe-restart-rerun.inp -H2-pbe-restart-run.inp -Li-ROKS.inp -NO2-ROKS.inp -# constant rootpi corrected -NO2-ROKS.inp -C-levelshift.inp -H2-pbe-restart-run.inp -H2-pbe-restart-rerun.inp -# -H2-pbe-restart-run.inp -# New initial guess ATOMIC -Li-ROKS.inp -# New initial guess ATOMIC -NO2-ROKS.inp -# New initial guess ATOMIC -C-levelshift.inp -# New initial guess ATOMIC -H2-pbe-restart-run.inp -# -C-levelshift.inp -# -C-levelshift.inp -# FFTW changes -C-levelshift.inp -# reset for FFT patch -C-levelshift.inp -# -C-levelshift.inp -# -C-levelshift.inp -# speedup projection -H2-pbe-restart-rerun.inp -# GAPW rewrite 2nd step -NO2-ROKS.inp -# GAPW rewrite 2nd step -H2-pbe-restart-rerun.inp -# Refactoring of qs_core_hamiltonian -C-levelshift.inp -# spherical harmonics reduce mem usage -H2-pbe-restart-rerun.inp -# -C-levelshift.inp -# -H2-pbe-restart-run.inp -H2-pbe-restart-rerun.inp -# syevd - H2-pbe-restart-run.inp -# -C-levelshift.inp -# Whittaker function -H2-pbe-restart-run.inp -# -C-levelshift.inp -# -C-levelshift.inp -# numerics -C-levelshift.inp -# Numerics introduced by major QS refactoring -H2-pbe-restart-run.inp -# Numerics introduced by major QS refactoring -H2-pbe-restart-rerun.inp -# -Li-ROKS.inp -# -NO2-ROKS.inp -# -C-levelshift.inp -# improved BFGS and CELL_OPT, new defaults -NO2-ROKS.inp -# stabilize BFGS with model Hessian -NO2-ROKS.inp -# BFGS fix atoms parallel bug fix + tiny improvement -NO2-ROKS.inp -#improvement of bfgs and curvy steps -NO2-ROKS.inp diff --git a/tests/QS/regtest-gapw-3/TEST_FILES_RESET b/tests/QS/regtest-gapw-3/TEST_FILES_RESET deleted file mode 100644 index 835abcbf1a..0000000000 --- a/tests/QS/regtest-gapw-3/TEST_FILES_RESET +++ /dev/null @@ -1,304 +0,0 @@ -# -# reset Cu.inp for testing the TEST_FILES_RESET feature -# -# -CO.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# numerics after the bug fix for the distributed non-orthorombic grids -CO_xastpxhh.inp -# -CO_xastpxhh.inp -# -CO.inp -CO_xastpxhh.inp -CO_xastpval.inp -#change in definition for MT cutoff -CO.inp -CO_xastpxhh.inp -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# CODATA 2006 -CO.inp -CO_xastpval.inp -CO_xastpxhh.inp -CO_xastpxhh_loclist.inp -# constant rootpi corrected -CO.inp -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -CO_xastpval.inp -CO_xastpxhh.inp -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh_loclist.inp -# New initial guess ATOMIC -CO.inp -# New initial guess ATOMIC -CO_xastpxhh.inp -# New initial guess ATOMIC -CO_xastpval.inp -# New initial guess ATOMIC -CO_xastpxhh_loclist.inp -# -CO.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp -# FFTW changes -CO.inp -# FFTW changes -CO_xastpxhh.inp -# FFTW changes -CO_xastpval.inp -# FFTW changes -CO_xastpxhh_loclist.inp -# reset for FFT patch -CO.inp -# reset for FFT patch -CO_xastpxhh.inp -# reset for FFT patch -CO_xastpval.inp -# reset for FFT patch -CO_xastpxhh_loclist.inp -# -CO.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# -CO.inp -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp -no-gapw-nics.inp -# GAPW rewrite 2nd step -CO.inp -# GAPW rewrite 2nd step -CO_xastpxhh.inp -# GAPW rewrite 2nd step -CO_xastpval.inp -# GAPW rewrite 2nd step -CO_xastpxhh_loclist.inp -# Refactoring of qs_core_hamiltonian -CO_xastpxhh.inp -# Refactoring of qs_core_hamiltonian -CO_xastpval.inp -# Refactoring of qs_core_hamiltonian -CO_xastpxhh_loclist.inp -# more numerics -CO.inp -# updated all electron integrals -CO_xastpxhh.inp -# updated all electron integrals -CO_xastpval.inp -# updated all electron integrals -CO_xastpxhh_loclist.inp -# spherical harmonics reduce mem usage -CO.inp -# spherical harmonics reduce mem usage -CO_xastpxhh.inp -# spherical harmonics reduce mem usage -CO_xastpval.inp -# spherical harmonics reduce mem usage -CO_xastpxhh_loclist.inp -# -CO.inp -CO_xastpxhh.inp -CO_xastpxhh_loclist.inp -CO_xastpval.inp -# GAPW memory reduction -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp -# Whittaker function -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp - -# forgotten numerics.. -CO.inp -# FFTW3 now plans to use SSE by default -CO_xastpxhh.inp -# FFTW3 now plans to use SSE by default -CO_xastpval.inp -# FFTW3 now plans to use SSE by default -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpval.inp -CO_xastpxhh_loclist.inp -# -CO_xastpxhh.inp -# -CO_xastpval.inp -# -CO_xastpxhh_loclist.inp -# Numerics changes due to different distributions -CO_xastpxhh.inp -# Numerics changes due to different distributions -CO_xastpval.inp -# Numerics changes due to different distributions -CO_xastpxhh_loclist.inp -# turned on dbcsr_multiply_fm_fm_t -CO.inp -# turned on dbcsr_multiply_fm_fm_t -CO_xastpxhh.inp -# turned on dbcsr_multiply_fm_fm_t -CO_xastpval.inp -# turned on dbcsr_multiply_fm_fm_t -CO_xastpxhh_loclist.inp -# fm to dbcsr -CO_xastpxhh.inp -# fm to dbcsr -CO_xastpval.inp -# fm to dbcsr -CO_xastpxhh_loclist.inp -# atomic code: unrestricted calculations -CO.inp -# atomic code: unrestricted calculations -CO_xastpxhh.inp -# atomic code: unrestricted calculations -CO_xastpval.inp -# atomic code: unrestricted calculations -CO_xastpxhh_loclist.inp -#changes in xas code -CO_xastpfh.inp -CO_xastpxhh_loclist.inp -CO_xastpval.inp -# Numerics due to DBCSR images. -CO_xastpxhh.inp -# Numerics due to DBCSR images. -CO_xastpxhh_loclist.inp -# Numerics differences due to different distribution -CO_xastpxhh.inp -# Numerics differences due to different distribution -CO_xastpxhh_loclist.inp -# Numerics introduced by major QS refactoring -CO_xastpxhh.inp -# Numerics introduced by major QS refactoring -CO_xastpval.inp -# Numerics introduced by major QS refactoring -CO_xastpxhh_loclist.inp -# more numerics -CO.inp -# making some order in the regtests: getting ready for the new one -CO_xastpval.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# reset numerics -CO_xastpval.inp -CO_xastpxhh.inp -CO_xastpxhh_loclist.inp -# changed input -CO.inp -CO_xastpval.inp -CO_xastpxhh.inp -CO_xastpxhh_loclist.inp diff --git a/tests/QS/regtest-gapw-4/TEST_FILES_RESET b/tests/QS/regtest-gapw-4/TEST_FILES_RESET deleted file mode 100644 index 15e87d9beb..0000000000 --- a/tests/QS/regtest-gapw-4/TEST_FILES_RESET +++ /dev/null @@ -1,332 +0,0 @@ -# -# reset Cu.inp for testing the TEST_FILES_RESET feature -# -# -CO.inp -# -CO_xastpxfh.inp -# numerics -H2O_gpw.inp -# just numerics -H2O_gpw.inp -# numerics after the bug fix for the distributed non-orthorombic grids -CO_xastpxfh.inp -H2O_gpw.inp -# Merging behavior of all optimizer. one more step of energy evaluation after convergence. -H2O_gpw.inp -# again -H2O_gpw.inp -CO_xastpxfh.inp -# again -H2O_gpw.inp -CO_xastpxfh.inp -# -CO.inp -CO_xastpxfh.inp -CO_xastpxfh_150Ry.inp -# -CO_xastpxfh_150Ry.inp -#change in definition for MT cutoff -CO.inp -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -CO_xastpxfh_150Ry.inp -H2O_gpw.inp -# -CO_xastpxfh_150Ry.inp -CO_xastpxfh_locall.inp -CO_xastpxfh.inp -CO.inp -H2O_gpw.inp -# speeding up few regtests -CO.inp -CO_xastpxfh_150Ry.inp -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -H2O_gpw.inp -# numerics -H2O_gpw.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -H2O_gpw.inp -# -CO.inp -# -CO_xastpxfh.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -H2O_gpw.inp -# -CO.inp -# -CO_xastpxfh.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -H2O_gpw.inp -# -H2O_gpw.inp -# CODATA 2006 -CO.inp -CO_xastpxfh_150Ry.inp -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -H2O_gpw.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -Ne-BP.inp -H2O_gpw.inp -H2O_gpw.inp -Ne-BP.inp -CO_xastpxfh_150Ry.inp -CO_xastpxfh_locall.inp -CO_xastpxfh.inp -CO.inp -# -O_xastpxfh_150Ry.inp -CO_xastpxfh_locall.inp -H2O_gpw.inp -# -CO.inp -# -CO_xastpxfh.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -H2O_gpw.inp -# ASPC reset -CO_xastpxfh.inp -# New initial guess ATOMIC -CO.inp -# New initial guess ATOMIC -CO_xastpxfh.inp -# New initial guess ATOMIC -CO_xastpxfh_locall.inp -# New initial guess ATOMIC -CO_xastpxfh_150Ry.inp -# New initial guess ATOMIC -H2O_gpw.inp -# New initial guess ATOMIC -Ne-BP.inp -# New initial guess ATOMIC -H2O_gpw_full_gapw.inp -# New initial guess ATOMIC -H2O_Onopaw.inp -# New initial guess ATOMIC -H2O_allnopaw.inp -# New initial guess ATOMIC -H2O_Hnopaw_pp.inp -# -CO_xastpxfh.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_150Ry.inp -# -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -# FFTW changes -CO_xastpxfh.inp -# reset for FFT patch -CO_xastpxfh.inp -# -CO_xastpxfh.inp -# -CO_xastpxfh.inp -CO_xastpxfh_150Ry.inp -# GAPW rewrite 2nd step -CO_xastpxfh.inp -# Refactoring of qs_core_hamiltonian -CO_xastpxfh.inp -H2O_Hnopaw_pp.inp - -# more numerics -CO_xastpxfh_150Ry.inp -CO_xastpxfh_locall.inp -# updated all electron integrals -CO_xastpxfh.inp -# updated all electron integrals -CO_xastpxfh_locall.inp -# spherical harmonics reduce mem usage -CO_xastpxfh.inp -# -CO_xastpxfh_locall.inp -# -CO_xastpxfh_locall.inp -#syevd -CO_xastpxfh.inp -# Whittaker function -Fe.inp -# getting rid of full gapw -H2O_gpw_full_gapw.inp -H_hf_gapw_nopaw_full.inp -# -CO_xastpxfh.inp -# Numerics changes due to different distributions -CO_xastpxfh.inp -# turned on dbcsr_multiply_fm_fm_t -H2O_Onopaw_gop.inp -# more to reset -CO_xastpxfh.inp -# fm to dbcsr -CO_xastpxfh.inp -# changes in xas code -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -CO_xastpxfh_150Ry.inp -H2O_allnopaw.inp -H2O_Hnopaw_pp.inp -# -H2O_gpw.inp -# -H2O_gpw_full_gapw.inp -# -H2O_Onopaw.inp -# -H2O_allnopaw.inp -# -H2O_Hnopaw_pp.inp -# -H2O_Onopaw_gop.inp -# -Fe.inp -# Numerics due to DBCSR images (extra) -H2O_allnopaw.inp -# Numerics due to DBCSR images (extra) -H2O_Hnopaw_pp.inp -# -CO_xastpxfh.inp -CO_xastpxfh_locall.inp -CO_xastpxfh_150Ry.inp -# -H2O_allnopaw.inp -# -H2O_Hnopaw_pp.inp -# speedup -H2O_Hnopaw_pp.inp -# making some order in the regtests: getting ready for the new one -CO_xastpxfh_150Ry.inp -CO_xastpxfh_locall.inp -# Numerics due to new local multiplication. -H2O_gpw.inp -# Numerics due to new local multiplication. -H2O_gpw_full_gapw.inp -# Numerics due to new local multiplication. -H2O_Onopaw.inp -# Numerics due to new local multiplication. -H2O_Hnopaw_pp.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# -H2O_Hnopaw_pp.inp -# -CO.inp -# -CO_xastpxfh.inp -# -H2O_gpw.inp -# -H2O_gpw_full_gapw.inp -# -H2O_Onopaw.inp -# -H2O_Onopaw_gop.inp -# -Fe.inp -# improved BFGS and CELL_OPT, new defaults -H2O_Onopaw_gop.inp -# -H2O_Hnopaw_pp.inp -# stabilize BFGS with model Hessian -H2O_Onopaw_gop.inp -# reset numerics -CO_xastpxfh.inp -# more numerics -H2O_Hnopaw_pp.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O_Onopaw_gop.inp -#change in numerics -H2O_Onopaw_gop.inp.out -# -H2O_Onopaw_gop.inp -new defaults for preconditioner -H2O_gpw.inp -H2O_gpw_full_gapw.inp -new defaults for preconditioner -H2O_Onopaw.inp -new defaults for preconditioner -H2O_allnopaw.inp -H2O_Hnopaw_pp.inp -H2O_Onopaw_gop.inp -# -H2O_Onopaw_gop.inp diff --git a/tests/QS/regtest-gapw/TEST_FILES_RESET b/tests/QS/regtest-gapw/TEST_FILES_RESET deleted file mode 100644 index f96f33bde5..0000000000 --- a/tests/QS/regtest-gapw/TEST_FILES_RESET +++ /dev/null @@ -1,367 +0,0 @@ -# -# reset Cu.inp for testing the TEST_FILES_RESET feature -# -He2-all-md.inp -# -H2O-gapw-gth.inp -# -H2O-gapw-all.inp -# -H2O-gapwxc-gth.inp -# -H2S-gapw.inp -# -OF_gapw_all_lsd_LB.inp -# -H-gapw-all.inp -# -He2-all.inp -# -He2-all-md.inp -# reset due to numericals (10^-14) after bug fix on initial temperature -He2-all-md.inp -# -H2O-gapw-all_localize_crazy.inp -# -He2-all-md.inp -He2-all-md.inp -# -H2O-gapw-gth.inp -# -H2O-gapw-all.inp -# -H2O-gapw-all_localize_crazy.inp -# -H2O-gapwxc-gth.inp -# -H2S-gapw.inp -# -OF_gapw_all_lsd_LB.inp -# -H-gapw-all.inp -# -He2-all.inp -# -He2-all-md.inp -# -H2O-gapw-gth-pvh.inp -# -H2O-gapw-gth.inp -# -H2O-gapw-all.inp -# -H2O-gapw-all_localize_crazy.inp -# -H2O-gapwxc-gth.inp -# -H2S-gapw.inp -# -OF_gapw_all_lsd_LB.inp -# -H-gapw-all.inp -# -He2-all.inp -# -He2-all-md.inp -# -H2O-gapw-gth-pvh.inp -# CODATA 2006 -H2O-gapw-all.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_localize.inp -H2O-gapw-all_loc_list.inp -H2O-gapw-gth.inp -H2O-gapw-gth-pvh.inp -H2O-gapwxc-gth.inp -H2S-gapw.inp -He2-all.inp -He2-all-md.inp -HF_gapw_all_LB.inp -H-gapw-all.inp -OF_gapw_all_lsd_LB.inp -# -H2O-gapw-all_localize.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_loc_list.inp -# -H2O-gapw-gth.inp -# -H2O-gapwxc-gth.inp -# -H2S-gapw.inp -# -H2O-gapw-gth-pvh.inp -# constant rootpi corrected -H2O-gapw-gth.inp -H2O-gapw-all.inp -H2O-gapw-all_localize.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_loc_list.inp -H2O-gapwxc-gth.inp -H2S-gapw.inp -HF_gapw_all_LB.inp -OF_gapw_all_lsd_LB.inp -He2-all.inp -He2-all-md.inp -H2O-gapw-gth-pvh.inp -H2O-gapw-all_noortho.inp -H2O-gapw-all_localize_noortho.inp -H2O-gapw-all_localize_crazy_noortho.inp -# -He2-all-md.inp -# -He2-all-md.inp -# numerics -He2-all-md.inp -# -Be_GAPW.inp -#NL PP rewrite -H2S-gapw.inp -# New initial guess ATOMIC -H2O-gapw-gth.inp -# New initial guess ATOMIC -H2O-gapw-all_localize.inp -# New initial guess ATOMIC -H2O-gapw-all_localize_crazy.inp -# New initial guess ATOMIC -H2O-gapw-all_loc_list.inp -# New initial guess ATOMIC -H2O-gapwxc-gth.inp -# New initial guess ATOMIC -H2S-gapw.inp -# New initial guess ATOMIC -HF_gapw_all_LB.inp -# New initial guess ATOMIC -OF_gapw_all_lsd_LB.inp -# New initial guess ATOMIC -H-gapw-all.inp -# New initial guess ATOMIC -He2-all.inp -# New initial guess ATOMIC -He2-all-md.inp -# New initial guess ATOMIC -H2O-gapw-gth-pvh.inp -# New initial guess ATOMIC -H2O-gapw-all_localize_noortho.inp -# New initial guess ATOMIC -H2O-gapw-all_localize_crazy_noortho.inp -# New initial guess ATOMIC -Be_GAPW.inp -# GAPW code rewrite -H2S-gapw.inp -# GAPW code rewrite -HF_gapw_all_LB.inp -# GAPW code rewrite -OF_gapw_all_lsd_LB.inp -# GAPW code rewrite -He2-all-md.inp -# GAPW code rewrite -Be_GAPW.inp -# replace matmul by dgemm -H2O-gapw-gth.inp -# replace matmul by dgemm -OF_gapw_all_lsd_LB.inp -# replace matmul by dgemm -He2-all-md.inp -# replace matmul by dgemm -H2O-gapw-gth-pvh.inp -# -Be_GAPW.inp -# -H2O-gapw-gth.inp -H2O-gapw-all.inp -H2O-gapw-all_localize.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_loc_list.inp -H2O-gapwxc-gth.inp -HF_gapw_all_LB.inp -OF_gapw_all_lsd_LB.inp -He2-all-md.inp -H2O-gapw-gth-pvh.inp -H2O-gapw-all_noortho.inp -Be_GAPW.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# -C11H24-qmmmgapwall-gauss-0.inp -# FFTW changes -OF_gapw_all_lsd_LB.inp -# FFTW changes -He2-all-md.inp -# reset for FFT patch -OF_gapw_all_lsd_LB.inp -# reset for FFT patch -He2-all-md.inp -# -OF_gapw_all_lsd_LB.inp -# -He2-all-md.inp -# -HF_gapw_all_LB.inp -OF_gapw_all_lsd_LB.inp -He2-all-md.inp -# GAPW rewrite 2nd step -HF_gapw_all_LB.inp -# GAPW rewrite 2nd step -OF_gapw_all_lsd_LB.inp -# GAPW rewrite 2nd step -He2-all-md.inp -# GAPW rewrite 2nd step -Be_GAPW.inp -# Refactoring of qs_core_hamiltonian -OF_gapw_all_lsd_LB.inp -# Refactoring of qs_core_hamiltonian -He2-all-md.inp -Be_GAPW.inp -# updated all electron integrals -OF_gapw_all_lsd_LB.inp -He2-all-md.inp -Be_GAPW.inp -# spherical harmonics reduce mem usage -OF_gapw_all_lsd_LB.inp -#syevd -OF_gapw_all_lsd_LB.inp -# bug fix WANNIER non-orthorombic -H2O-gapw-all_localize_crazy_noortho.inp -H2O-gapw-all_localize_noortho.inp -# forgotten numerics.. -He2-all-md.inp -# FFTW3 now plans to use SSE by default -He2-all-md.inp -# FFTW3 now plans to use SSE by default -Be_GAPW.inp -# -HF_gapw_all_LB.inp -# -He2-all-md.inp -# -He2-all.inp -# bug fix DOF for linear molecules -He2-all-md.inp -# getting rid of full gapw -H2O-gapw-all.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_localize_crazy_noortho.inp -H2O-gapw-all_localize.inp -H2O-gapw-all_localize_noortho.inp -H2O-gapw-all_loc_list.inp -H2O-gapw-all_noortho.inp -H2O-gapw-gth.inp -H2O-gapw-gth-pvh.inp -H2S-gapw-gop.inp -H2S-gapw-gop-ot.inp -H2S-gapw.inp -H2S-gapw-ot.inp -HF_gapw_all_LB.inp -OF_gapw_all_lsd_LB.inp -He2-all-md.inp -# bug fix dof for linear mol/single atoms -He2-all-md.inp -# Numerics changes due to different distributions -He2-all-md.inp -# localization functional -H2O-gapw-all_localize.inp -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_loc_list.inp -H2O-gapw-all_localize_noortho.inp -H2O-gapw-all_localize_crazy_noortho.inp -# turned on dbcsr_multiply_fm_fm_t -H2S-gapw-gop.inp -# turned on dbcsr_multiply_fm_fm_t -H2S-gapw-gop-ot.inp -# more to reset from last commit -He2-all-md.inp -# fm to dbcsr -HF_gapw_all_LB.inp -# fm to dbcsr -He2-all.inp -# fm to dbcsr -He2-all-md.inp -# fm to dbcsr -Be_GAPW.inp -# fm to dbcsr -Na_atom.inp -# atomic code: unrestricted calculations -Na_atom.inp -C-levelshift.inp -HF_gapw_all_LB.inp -# -H2S-gapw-gop-ot.inp -# -He2-all-md.inp -# Numerics -He2-all-md.inp -# -He2-all.inp -# -He2-all-md.inp -# -Be_GAPW.inp -# -Na_atom.inp -# -H2S-gapw-ot.inp -# -H2S-gapw-gop-ot.inp -# numerics -Be_GAPW.inp -# Update of atomic weights -He2-all-md.inp -# Numerics differences due to different distribution -h2o_dist.inp -# Numerics differences due to different distribution -H2S-gapw-gop.inp -# Numerics introduced by major QS refactoring -H2S-gapw-gop.inp -# reset after merge of qs refactoring branch merge -Na_atom.inp -# -H2S-gapw-gop.inp -# making some order in the regtests: getting ready for the new one -H2O-gapw-all_localize_crazy.inp -H2O-gapw-all_loc_list.inp -# test new regtester reset feature -H2O-gapw-all_localize_crazy.inp -# -H2S-gapw.inp -# -Be_GAPW.inp -# -Na_atom.inp -# -h2o_dist.inp -# -H2S-gapw-gop.inp -# -H2S-gapw-ot.inp -# -H2S-gapw-gop-ot.inp -# -HF_gapw_all_LB.inp -# improved BFGS and CELL_OPT, new defaults -H2S-gapw-gop.inp -# improved BFGS and CELL_OPT, new defaults -H2S-gapw-gop-ot.inp -# stabilize BFGS with model Hessian -H2S-gapw-gop.inp -# stabilize BFGS with model Hessian -H2S-gapw-gop-ot.inp -# more numerics -Be_GAPW.inp -H2S-gapw-gop-ot.inp -H2S-gapw-gop.inp -H2S-gapw-ot.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2S-gapw-gop.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2S-gapw-gop-ot.inp -# -H2S-gapw-gop.inp -# -Be_GAPW.inp -new defaults for preconditioner -He2-all.inp -He2-all-md.inp -new defaults for preconditioner -H2S-gapw-ot.inp -H2S-gapw-gop-ot.inp diff --git a/tests/QS/regtest-gpw-1/TEST_FILES_RESET b/tests/QS/regtest-gpw-1/TEST_FILES_RESET deleted file mode 100644 index edc6b3e1f7..0000000000 --- a/tests/QS/regtest-gpw-1/TEST_FILES_RESET +++ /dev/null @@ -1,543 +0,0 @@ -# -# resetting due to bug in the bloechl scheme -H+-bloechl.inp -He2H-bloechl-md.inp -He2H-bloechl.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -#reset for FFT numerics -H2O-bloechl.inp -H2O-bloechl-Spl.inp -rsgrid-dist-1.inp -#reset after using list-directed IO -H2O-langevin-2.inp -#changing syevx -> syevd in cp_fm_power -Ar-2.inp -#reset ddapc restraint -H2O-bloechl-restraint.inp -#reset due to forces -H2O-bloechl-restraint.inp -#reset moving wfi_update in qs_scf -H2O-MD-harris.inp -H2O-2.inp -H2O-3.inp -H2O-4.inp -H2O-meta.inp -H2O-meta_res2.inp -H2O-meta_res3.inp -H2O-5.inp -H2-geo-1.inp -H2-geo-3.inp -H2-geo-4.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ata.inp -H2-geo-2.inp -# Gaussian distribution for Langevin -H2O-langevin-1.inp -H2O-langevin-2.inp -# bug fix for restart -H2O-langevin-2.inp -# removal of the NR random number generator (ran2,gasdev) -H2O-MD-harris.inp -H2O-MD-harris.frozen.inp -H2O-2.inp -H2O-3.inp -H2O-4.inp -H2O-meta.inp -H2O-meta_res0.inp -H2O-meta_res1.inp -H2O-meta_res2.inp -H2O-meta_res3.inp -H2O-5.inp -H2O-6.inp -H2O-debug-2.inp -H2O-debug-3.inp -He2H-bloechl-md.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ref-1.inp -H2O-ref-2.inp -H2O-ata.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -H2O-bloechl-restraint.inp -# -Ar.inp -# -H2O-harris.inp -# -SiO2-Harris-CC.inp -# -SiO2_aux_basis_set.inp -# -H2O-Harris-Debug-SCF.inp -# -Ar-2.inp -# -Ar-3.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2.inp -# is_fixed cleaned from particle_type -H2O-geoopt.inp -# -Ar.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -H2O-Harris-Debug-NoSCF.inp -# -Ar-2.inp -# -Ar-3.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# -H2O-Harris-Debug-SCF.inp -# -H2O-Harris-Debug-NoSCF.inp -# -H2O-Harris-Debug-SCF.inp -# -K2.inp -# -Ar.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -H2O-Harris-Debug-NoSCF.inp -# -Ar-2.inp -# -Ar-3.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# -H2O-MD-harris.inp -# -H2O-MD-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -pyridine.inp -# -K2.inp -# -h2o_dip_berry.inp -h2o_dip_iso.inp -# -K2.inp -# -K2.inp -# -Ar.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -Ar-2.inp -# -Ar-3.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# -Ar.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -Ar-2.inp -# -Ar-3.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# CODATA 2006 -Ar-10.inp -Ar-11.inp -Ar-2.inp -Ar-3.inp -Ar-4.inp -Ar-5.inp -Ar-6.inp -Ar-7.inp -Ar-8.inp -Ar-9.inp -Ar.inp -H2.inp -H2O-fixed.inp -H2O-geoopt.inp -H2O-Harris-Debug-NoSCF.inp -H2O-Harris-Debug-SCF.inp -H2O-harris.inp -H2O-MD-harris.inp -H2O-tddfpt-saop.inp -K2.inp -NO2_lsd.inp -pyridine.inp -# -Ar.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-SCF.inp -# -H2O-Harris-Debug-NoSCF.inp -# -Ar-2.inp -# -H2O-tddfpt-saop.inp -# -Ar-4.inp -# -Ar-5.inp -# -pyridine.inp -# -Ar-12.inp -# -Ar-9.inp -# -K2.inp -# -H2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# more numerics: NAG -K2.inp -# new test -vdW_PP_GRIMME.inp -# create a new reference (with the correct IO) -vdW_PP_GRIMME.inp -# corrected build of ppnl lists -NO2_lsd.inp -# unified cube_center -Ar-4.inp -# unified cube_center -Ar-5.inp -# unified cube_center -K2.inp -# numerics -pyridine.inp -# ASPC reset -H2O-MD-harris.inp -#NL PP rewrite -Ar-10.inp -Ar-11.inp -Ar-12.inp -Ar-6.inp -Ar-7.inp -Ar-8.inp -Ar-9.inp -H2O-Harris-Debug-NoSCF.inp -H2O-Harris-Debug-SCF.inp -H2O-MD-harris.inp -H2O-tddfpt-saop.inp -K2.inp -NO2_lsd.inp -pyridine.inp -# New initial guess ATOMIC -H2O-harris.inp -# New initial guess ATOMIC -H2O-MD-harris.inp -# New initial guess ATOMIC -H2O-Harris-Debug-SCF.inp -# New initial guess ATOMIC -H2O-Harris-Debug-NoSCF.inp -# New initial guess ATOMIC -H2O-tddfpt-saop.inp -# New initial guess ATOMIC -pyridine.inp -# New initial guess ATOMIC -Ar-12.inp -# New initial guess ATOMIC -Ar-6.inp -# New initial guess ATOMIC -Ar-7.inp -# New initial guess ATOMIC -Ar-8.inp -# New initial guess ATOMIC -Ar-9.inp -# New initial guess ATOMIC -Ar-10.inp -# New initial guess ATOMIC -Ar-11.inp -# New initial guess ATOMIC -K2.inp -# New initial guess ATOMIC -H2.inp -# New initial guess ATOMIC -H2O-geoopt.inp -# New initial guess ATOMIC -H2O-fixed.inp -# New initial guess ATOMIC -h2o_dip_berry.inp -# New initial guess ATOMIC -h2o_dip_iso.inp -# bug fix self-interaction with periodic images -Ar-13.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -#initial guess -K2.inp -# -h2o_dip_berry.inp -# -h2o_dip_iso.inp -# -vdW_PP_GRIMME_p1.inp -vdW_PP_GRIMME_p2.inp -Ar-13.inp -# Update of atomic weights -H2O-MD-harris.inp -# New definition of vdW radius -vdW_PP_GRIMME_p1.inp -vdW_PP_GRIMME_p2.inp -Ar-13.inp -# -NO2_lsd.inp -# -H2O-harris.inp -# -H2O-MD-harris.inp -# -H2O-Harris-Debug-NoSCF.inp -# -H2O-tddfpt-saop.inp -# -pyridine.inp -# -Ar-6.inp -# -Ar-7.inp -# -Ar-8.inp -# -Ar-9.inp -# -Ar-10.inp -# -Ar-11.inp -# -K2.inp -# -H2O-geoopt.inp -# -H2O-fixed.inp -# -h2o_dip_berry.inp -# -h2o_dip_iso.inp -# -core_pp_1.inp -# -core_pp_2.inp -# -H2O-none.inp -# -h4.t1.inp -# -h4.t2.inp -# -h4.t3.inp -# -h4.t4.inp -# -h4.t5.inp -# -h2.t1.inp -# -h2.t2.inp -# -h4.t4.inp -h2o_dip_berry.inp -h2o_dip_iso.inp -# improved BFGS and CELL_OPT, new defaults -H2O-harris.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geoopt.inp -# improved BFGS and CELL_OPT, new defaults -H2O-fixed.inp -# improved BFGS and CELL_OPT, new defaults -h2.t1.inp -# improved BFGS and CELL_OPT, new defaults -h2.t2.inp -# stabilize BFGS with model Hessian -H2O-harris.inp -# stabilize BFGS with model Hessian -H2O-geoopt.inp -# stabilize BFGS with model Hessian -H2O-fixed.inp -# stabilize BFGS with model Hessian -h2.t1.inp -# stabilize BFGS with model Hessian -h2.t2.inp -# reset numerics -h4.t4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-harris.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geoopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-fixed.inp -# Merge of POTENTIAL files -K2.inp -Ne_debug.inp -new defaults for preconditioner -h2o_dip_berry.inp -h2o_dip_iso.inp diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES_RESET b/tests/QS/regtest-gpw-2-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES_RESET b/tests/QS/regtest-gpw-2-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES_RESET b/tests/QS/regtest-gpw-2-3/TEST_FILES_RESET deleted file mode 100644 index fb4c8e7783..0000000000 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES_RESET +++ /dev/null @@ -1,86 +0,0 @@ -#change in numerics -hcn_md.inp.out -hcn_meta_coord.inp.out -#change in numerics -hcn_meta_chaincoord.inp.out -hcn_meta_chaincoord_kind.inp.out -# -hcn_md.inp -# -hcn_meta_coord.inp -# -hcn_meta_chaincoord.inp -# -hcn_meta_chaincoord_kind.inp -#do not accumulate shift in outer scf preconditioner -hcn_ts.inp -hcn_ts_r.inp -#do not accumulate shift in outer scf preconditioner -hcn_md.inp -#do not accumulate shift in outer scf preconditioner -hcn_meta_coord.inp -#do not accumulate shift in outer scf preconditioner -hcn_meta_chaincoord.inp -#do not accumulate shift in outer scf preconditioner -hcn_meta_chaincoord_kind.inp -#do not accumulate shift in outer scf preconditioner -Au13ico_mtd.inp -#do not accumulate shift in outer scf preconditioner -Au12_rmsd_AB_mtd.inp -Au12_rmsd_A_mtd.inp -# change energy gap to something reasonable as meaning for sull single inverse changed -Au12_rmsd_AB_mtd.inp -Au12_rmsd_A_mtd.inp -Au13ico_mtd.inp -#improvements to full_single inverse -hcn_ts.inp -hcn_ts_r.inp -hcn_md.inp -#improvements to full_single inverse -hcn_meta_coord.inp -hcn_meta_chaincoord.inp -hcn_meta_chaincoord_kind.inp -reset tests for vector transfer -hcn_ts.inp -hcn_ts_r.inp -hcn_md.inp -hcn_meta_coord.inp -hcn_meta_chaincoord.inp -hcn_meta_chaincoord_kind.inp -reset tests for vector transfer -Au13ico_mtd.inp -Au12_rmsd_AB_mtd.inp -Au12_rmsd_A_mtd.inp -new defaults for preconditioner -hcn_ts.inp -hcn_ts_r.inp -hcn_md.inp -hcn_meta_coord.inp -hcn_meta_chaincoord.inp -hcn_meta_chaincoord_kind.inp -H2O_meta_pop.inp -H2O_meta_langevin.inp -Au13ico_mtd.inp -Au12_rmsd_AB_mtd.inp -Au12_rmsd_A_mtd.inp -#reset for new defaults -H2O_meta_pop.inp -H2O_meta_langevin.inp -#fix for generalized arnoldi ev -hcn_ts.inp -hcn_ts_r.inp -hcn_md.inp -hcn_meta_coord.inp -hcn_meta_chaincoord.inp -hcn_meta_chaincoord_kind.inp -Au13ico_mtd.inp -Au12_rmsd_AB_mtd.inp -Au12_rmsd_A_mtd.inp -# -hcn_md.inp -# -hcn_meta_coord.inp -# -hcn_meta_chaincoord.inp -# -hcn_meta_chaincoord_kind.inp diff --git a/tests/QS/regtest-gpw-3/TEST_FILES_RESET b/tests/QS/regtest-gpw-3/TEST_FILES_RESET deleted file mode 100644 index 97b4f04bf9..0000000000 --- a/tests/QS/regtest-gpw-3/TEST_FILES_RESET +++ /dev/null @@ -1,998 +0,0 @@ -# -# -H+.inp -# -H+.TI.inp -# -He2H-.inp -# -H+-bloechl.inp -# -He2H-bloechl-md.inp -# -He2H-bloechl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -N-ROKS.inp -O2-ROKS.inp -# -N-ROKS.inp -O2-ROKS.inp -# -2H2O_bsse.inp -3H2O_bsse.inp -# Using the kahan sums in the construction of the DDAPC -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -H+-bloechl.inp -He2H-bloechl.inp -He2H-bloechl-md.inp -H+solv1.inp -# ddapc speed improvements -He2H-bloechl-md.inp -# ddapc speed improvements -He2H-bloechl.inp -# ddapc speed improvements -H2O-bloechl.inp -# ddapc speed improvements -H2O-bloechl-Spl.inp -# ddapc speed improvements -H2O-bloechl-restraint.inp -# ddapc speed improvements -H2O-solv.inp -# -H2O-bloechl-Spl.inp -# changing the definition of ch_dens -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -H+solv1.inp -# major rewriting of the ddapc module -H+solv1.inp -H2O-solv.inp -#resetting again due to a problem with the regtester (?!) -H2O-solv.inp -# bug fix in derivatives of DDAPC -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -dynamics.inp -# numerics by reording in xc functionals -dynamics.inp - -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -3H2O_bsse.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -H-ROKS.inp -# -N-ROKS.inp -# -O2-ROKS.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H2O-solv.inp -# -dynamics.inp -# -H2O-bloechl.inp -# -O2-ROKS.inp -# -He2H-bloechl-md.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H2O-solv.inp -# -dynamics.inp -# -O2-ROKS.inp -# -H+-bloechl.inp -# -He2H-bloechl-md.inp -# -He2H-bloechl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H+solv1.inp -# -H2O-solv.inp -# -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H2O-solv.inp -# -dynamics.inp -# -H2O-bloechl-restraint.inp -# -H2O-bloechl-Spl.inp -# -H2O-ata.inp -# -He2H-.inp -### reset DFTB update -H2O-bloechl-restraint.inp -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-ata.inp -H2O-solv.inp -# Changing output format -2H2O_bsse.inp -3H2O_bsse.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -2H2O_bsse.inp -# -3H2O_bsse.inp -# -OH-H2O-bsse.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -H-ROKS.inp -# -N-ROKS.inp -# -O2-ROKS.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ata.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ata.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -He2H-bloechl-md.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -H2O-solv.inp -# -dynamics.inp -# numerics after change in the md_ener structure -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-ata.inp -# -H-ROKS.inp -# -H+solv1.inp -# -H2O-solv.inp -# numerics after the bug fix for the distributed non-orthorombic grids -dynamics.inp -H2O-ata.inp -# -rsgrid-dist-3.inp -# -rsgrid-dist-2.inp -rsgrid-dist-1.inp -# -rsgrid-dist-1.inp -# change in definition for MT cutoff -OH-H2O-bsse.inp -H2O-ref-1.inp -H2O-ref-2.inp -# -He2H-.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-ata.inp -# -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -dynamics.inp -H2O-solv.inp -# -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -dynamics.inp -# -H2O-bloechl-Spl.inp -# -H2O-solv.inp -# -H2O-ata.inp -# -H2O-1_3.restart -# -H+.inp -# -H+.TI.inp -# -He2H-.inp -# -H+-bloechl.inp -# -He2H-bloechl-md.inp -# -He2H-bloechl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -3H2O_bsse.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -N-ROKS.inp -# -O2-ROKS.inp -# -H+solv1.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -dynamics-2.inp -# -H+.inp -# -H+.TI.inp -# -He2H-.inp -# -H+-bloechl.inp -# -He2H-bloechl-md.inp -# -He2H-bloechl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -3H2O_bsse.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -H-ROKS.inp -# -N-ROKS.inp -# -O2-ROKS.inp -# -H+solv1.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -dynamics-2.inp -# CODATA 2006 -dynamics-2.inp -dynamics.inp -H2O-ata.inp -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ref-1.inp -H2O-ref-2.inp -H2O-solv.inp -H2O-xc_none.inp -H+-bloechl.inp -He2H-bloechl.inp -He2H-bloechl-md.inp -He2H-.inp -H+.inp -H-ROKS.inp -H+solv1.inp -H+.TI.inp -N-ROKS.inp -O2-ROKS.inp -rsgrid-dist-1.inp -rsgrid-dist-2.inp -rsgrid-dist-3.inp -# -H2O-solv.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -3H2O_bsse.inp -# -OH-H2O-bsse.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -O2-ROKS.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -rsgrid-dist-2.inp -# -rsgrid-dist-3.inp -# -dynamics-2.inp -# eps0 -H+-bloechl.inp -He2H-bloechl-md.inp -He2H-bloechl.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -H+solv1.inp -H2O-solv.inp -# eps0 removed -He2H-bloechl.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -# more numerics for eps0 commit -H2O-solv.inp -H+solv1.inp -# constant rootpi corrected -He2H-bloechl-md.inp -H2O-ata.inp -dynamics.inp -# more numerics rootpi -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -# more numerics rootpi -> g95 popt -H+-bloechl.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -rsgrid-dist-1.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -H2O-bloechl.inp -H2O-bloechl-Spl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H-ROKS.inp -# -H2O-solv.inp -# -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H-ROKS.inp -# -H2O-solv.inp -# -dynamics.inp -H+solv1.inp -# numerics -H2O-bloechl-restraint.inp -# corrected build of ppnl lists -rsgrid-dist-1.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -dynamics.inp -# more numerics ppnl -rsgrid-dist-1.inp -# more numerics ppnl -H2O-ata.inp -H2O-solv.inp -# gaussColloc radius change -3H2O_bsse.inp -# gaussColloc radius change -3H2O_bsse.inp -# unified cube_center -H2O-bloechl.inp -# unified cube_center -H2O-bloechl-Spl.inp -# unified cube_center -H2O-bloechl-restraint.inp -# unified cube_center -rsgrid-dist-1.inp -# unified cube_center -H2O-solv.inp -# numerics -H2O-ata.inp -# ASPC reset -H2O-langevin-1.inp -# ASPC reset -H2O-langevin-2.inp -# ASPC reset -H2O-ata.inp -# ASPC reset -H2O-xc_none.inp -# ASPC reset -rsgrid-dist-2.inp -#NL PP rewrite -2H2O_bsse.inp -2H2O_bsse_r.inp -3H2O_bsse.inp -dynamics.inp -H2O-1_3.restart -H2O-bloechl.inp -H2O-bloechl-restraint.inp -H2O-bloechl-Spl.inp -H2O-ref-1.inp -H2O-ref-2.inp -OH-H2O-bsse.inp -rsgrid-dist-1.inp -rsgrid-dist-3.inp -# more numerics after NLPP -H2O-solv.inp -# New initial guess ATOMIC -H2O-bloechl.inp -# New initial guess ATOMIC -H2O-bloechl-Spl.inp -# New initial guess ATOMIC -H2O-bloechl-restraint.inp -# New initial guess ATOMIC -CN.inp -# New initial guess ATOMIC -rsgrid-dist-1.inp -# New initial guess ATOMIC -2H2O_bsse.inp -# New initial guess ATOMIC -2H2O_bsse_r.inp -# New initial guess ATOMIC -3H2O_bsse.inp -# New initial guess ATOMIC -OH-H2O-bsse.inp -# New initial guess ATOMIC -H2O-langevin-1.inp -# New initial guess ATOMIC -H2O-langevin-2.inp -# New initial guess ATOMIC -H2O-ref-1.inp -# New initial guess ATOMIC -H2O-ref-2.inp -# New initial guess ATOMIC -H2O-ata.inp -# New initial guess ATOMIC -O2-ROKS.inp -# New initial guess ATOMIC -H2O-solv.inp -# New initial guess ATOMIC -H2O-xc_none.inp -# New initial guess ATOMIC -dynamics.inp -# New initial guess ATOMIC -rsgrid-dist-2.inp -# New initial guess ATOMIC -rsgrid-dist-3.inp -# New initial guess ATOMIC -dynamics-2.inp -# New initial guess ATOMIC -ghost_overlap.inp -# New initial guess ATOMIC -ghost_overlap_vdw.inp -# more resets after change on GUESS -H2O-1_3.restart -H-ROKS.inp -# FFTW changes -He2H-bloechl-md.inp -# FFTW changes -He2H-bloechl.inp -# FFTW changes -H2O-bloechl.inp -# FFTW changes -H2O-bloechl-Spl.inp -# FFTW changes -H2O-bloechl-restraint.inp -# FFTW changes -dynamics.inp -# reset for FFT patch -He2H-bloechl-md.inp -# reset for FFT patch -He2H-bloechl.inp -# reset for FFT patch -H2O-bloechl.inp -# reset for FFT patch -H2O-bloechl-Spl.inp -# reset for FFT patch -H2O-bloechl-restraint.inp -# reset for FFT patch -dynamics.inp -# -H2O-solv.inp -# -He2H-bloechl-md.inp -# -He2H-bloechl.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -dynamics.inp -# -H2O-solv.inp -# Refactoring of qs_core_hamiltonian -H2O-bloechl.inp -# Refactoring of qs_core_hamiltonian -H2O-bloechl-Spl.inp -# Refactoring of qs_core_hamiltonian -H2O-bloechl-restraint.inp -# Refactoring of qs_core_hamiltonian -H2O-solv.inp -# Refactoring of qs_core_hamiltonian -dynamics.inp -H2O-ata.inp -# speedup changes for core_ppl -H2O-bloechl.inp -# speedup changes for core_ppl -H2O-bloechl-Spl.inp -# speedup changes for core_ppl -H2O-bloechl-restraint.inp -# speedup changes for core_ppl -H2O-solv.inp -# speedup changes for core_ppl -dynamics.inp -# speedup changes for core_ppl -H2O-ata.inp -#syevd -H2O-bloechl.inp -H2O-bloechl-Spl.inp -H2O-bloechl-restraint.inp -dynamics.inp -H2O-solv.inp -H2O-ata.inp -# bug fix self-interaction with periodic images -He2H-bloechl-md.inp -# FFTW3 now plans to use SSE by default -He2H-bloechl-md.inp -# FFTW3 now plans to use SSE by default -He2H-bloechl.inp -# FFTW3 now plans to use SSE by default -H2O-bloechl.inp -# FFTW3 now plans to use SSE by default -H2O-bloechl-Spl.inp -# FFTW3 now plans to use SSE by default -H2O-bloechl-restraint.inp -# FFTW3 now plans to use SSE by default -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-ata.inp -# -dynamics.inp -# bug fix DOF for linear molecules -O2-ROKS.inp -# -H2O-ata.inp -# -H2O-ata.inp -#initial guess -rsgrid-dist-1.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-bloechl.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-bloechl-Spl.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-bloechl-restraint.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-ata.inp -# turned on dbcsr_multiply_fm_fm_t -dynamics.inp -# more to reset -H2O-solv.inp -# nag dbg numerics -H2O-bloechl.inp -H2O-bloechl-restraint.inp - -# fm to dbcsr -H+-bloechl.inp -# fm to dbcsr -He2H-bloechl-md.inp -# fm to dbcsr -He2H-bloechl.inp -# fm to dbcsr -H2O-bloechl.inp -# fm to dbcsr -H2O-bloechl-Spl.inp -# fm to dbcsr -H2O-bloechl-restraint.inp -# fm to dbcsr -H2O-ata.inp -# fm to dbcsr -H+solv1.inp -# fm to dbcsr -dynamics.inp -# format change -CN.inp -# atomic code: unrestricted calculations -H2O-bloechl.inp -# atomic code: unrestricted calculations -H2O-bloechl-Spl.inp -# atomic code: unrestricted calculations -H2O-bloechl-restraint.inp -# atomic code: unrestricted calculations -H2O-solv.inp -# atomic code: unrestricted calculations -dynamics.inp -H2O-ata.inp -# -OH-H2O-bsse.inp -# -rsgrid-dist-3.inp -# -ghost_overlap_vdw.inp -# Update of atomic weights -He2H-bloechl-md.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -H2O-bloechl-restraint.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ref-1.inp -H2O-ref-2.inp -H2O-ata.inp -H2O-solv.inp -rsgrid-dist-2.inp -# Rewrite of Lowdin -CN-lowdin.inp -# bug fix ref cell -H2O-ref-1.inp -# bug fix ref cell -H2O-ref-2.inp -# Numerics due to DBCSR images. -H2O-ata.inp -# New definition of vdW radius -ghost_overlap_vdw.inp -# Numerics differences due to different distribution -H2O-bloechl.inp -# Numerics differences due to different distribution -H2O-bloechl-restraint.inp -# Numerics differences due to different distribution -H2O-ata.inp -# Numerics differences due to different distribution -H2O-solv.inp -# Numerics differences due to different distribution -dynamics.inp -# -H2O-bloechl-Spl.inp -# Numerics introduced by major QS refactoring -H2O-bloechl.inp -# Numerics introduced by major QS refactoring -H2O-bloechl-Spl.inp -# Numerics introduced by major QS refactoring -dynamics.inp -# reset after merge of qs refactoring branch merge -H2O-bloechl-restraint.inp -# reset after merge of qs refactoring branch merge -H2O-ata.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -H2O-ata.inp -# -dynamics.inp -H2O-bloechl.inp -# Numerics due to new local multiplication. -H2O-ata.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -H+solv1.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -# -H+-bloechl.inp -He2H-bloechl-md.inp -He2H-bloechl.inp -H2O-bloechl-Spl.inp -H2O-bloechl-restraint.inp -H+solv1.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -crys_per_qmmm_spln.inp -acn-conn-1.inp -crys_per_qmmm_anal.inp -# extended GTH pseudopotentials -H2O-bloechl-restraint.inp -# extended GTH pseudopotentials -H2O-ata.inp -# extended GTH pseudopotentials -dynamics.inp -# -H2O-bloechl.inp -# -H2O-bloechl-Spl.inp -# -H2O-bloechl-restraint.inp -# -rsgrid-dist-1.inp -# -H2O-langevin-1.inp -# -H2O-langevin-2.inp -# -H2O-ref-1.inp -# -H2O-ref-2.inp -# -H2O-ata.inp -# -H-ROKS.inp -# -N-ROKS.inp -# -H2O-solv.inp -# -H2O-xc_none.inp -# -dynamics.inp -# -rsgrid-dist-2.inp -# -rsgrid-dist-3.inp -# -dynamics-2.inp -# -ghost_overlap.inp -# -ghost_overlap_vdw.inp -# -H2O-UKS-GPW-relax_multip.inp -# Allow the specification of the threshold value for RELAX_MULTIP -H2O-UKS-GPW-relax_multip.inp -O2-UKS-GPW-relax_multip.inp -O2-UKS-OTdiag-relax_multip.inp -# improved BFGS and CELL_OPT, new defaults -H2O-xc_none.inp -# improved BFGS and CELL_OPT, new defaults -H2O-UKS-GPW-relax_multip.inp -# stabilize BFGS with model Hessian -H2O-xc_none.inp -# stabilize BFGS with model Hessian -H2O-UKS-GPW-relax_multip.inp -# reset numerics -H+-bloechl.inp -H+solv1.inp -H2O-bloechl-restraint.inp -H2O-bloechl.inp -H2O-xc_none.inp -He2H-bloechl-md.inp -He2H-bloechl.inp -dynamics.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-xc_none.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-UKS-GPW-relax_multip.inp -# -H2O-ata.inp -# -dynamics.inp -# numerics -He2H-.inp -# Merge of POTENTIAL files -rsgrid-dist-1.inp -# -H2O-solv.inp diff --git a/tests/QS/regtest-gpw-4/TEST_FILES_RESET b/tests/QS/regtest-gpw-4/TEST_FILES_RESET deleted file mode 100644 index 1ee2bbec30..0000000000 --- a/tests/QS/regtest-gpw-4/TEST_FILES_RESET +++ /dev/null @@ -1,1097 +0,0 @@ -# -# resetting due to bug in the bloechl scheme -H+-bloechl.inp -He2H-bloechl-md.inp -He2H-bloechl.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -#reset for FFT numerics -H2O-bloechl.inp -H2O-bloechl-Spl.inp -rsgrid-dist-1.inp -#reset after using list-directed IO -H2O-langevin-2.inp -#changing syevx -> syevd in cp_fm_power -Ar-2.inp -#reset ddapc restraint -H2O-bloechl-restraint.inp -#reset due to forces -H2O-bloechl-restraint.inp -#reset moving wfi_update in qs_scf -H2O-MD-harris.inp -H2O-2.inp -H2O-3.inp -H2O-4.inp -H2O-meta.inp -H2O-meta_res2.inp -H2O-meta_res3.inp -H2O-5.inp -H2-geo-1.inp -H2-geo-3.inp -H2-geo-4.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ata.inp -H2-geo-2.inp -# Gaussian distribution for Langevin -H2O-langevin-1.inp -H2O-langevin-2.inp -# bug fix for restart -H2O-langevin-2.inp -# removal of the NR random number generator (ran2,gasdev) -H2O-MD-harris.inp -H2O-MD-harris.frozen.inp -H2O-2.inp -H2O-3.inp -H2O-4.inp -H2O-meta.inp -H2O-meta_res0.inp -H2O-meta_res1.inp -H2O-meta_res2.inp -H2O-meta_res3.inp -H2O-5.inp -H2O-6.inp -H2O-debug-2.inp -H2O-debug-3.inp -He2H-bloechl-md.inp -H2O-langevin-1.inp -H2O-langevin-2.inp -H2O-ref-1.inp -H2O-ref-2.inp -H2O-ata.inp -H2O-bloechl.inp -H2O-bloechl-Spl.inp -H2O-bloechl-restraint.inp -# -H2O-2.inp -# -H2O-4.inp -# -Ar-12.inp -# -Ar-13.inp -# -H2O-meta.inp -# -H2O-meta_res0.inp -# -H2O-meta_res1.inp -# -H2O-meta_res2.inp -# -H2O-meta_res3.inp -# -H2O-tpss.inp -# -H2O-tpss_new.inp -# -H2-geo-1.inp -# -H2-geo-3.inp -# -Cu.inp -# -H2O-debug-1.inp -H2-geo-2.inp - -# no need to scale coordinates in the geometry optimizer -H2-geo-2.inp -# new defaults -H2-geo-3.inp -H2-geo-4.inp -# move to MD -spin_restraint.inp -# -H2-vib.inp -# -H2O-2.inp -# -H2O-3.inp -# -H2O-4.inp -# -ZrO.inp -# -Ar-12.inp -# -Ar-13.inp -# -H2O-meta.inp -# -H2O-meta_res0.inp -# -H2O-meta_res1.inp -# -H2O-meta_res2.inp -# -H2O-meta_res3.inp -# -H2O-tpss.inp -# -H2O-tpss_new.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -C2H4-meta.inp -# -test-pdb.inp -# bug in colvar -C2H4-meta.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -spin_restraint.inp -# -H2O-meta_res3.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -spin_restraint.inp -### reset DFTB update -spin_restraint.inp -# -C2H4-meta.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O-5.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O-5.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O-5.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2-geo-1.inp -# -H2-geo-4.inp -# -spin_restraint.inp -spin_restraint.inp -# metadynamics decoupled from force calculation.. dependent only on MD -C2H4-meta.inp -H2O-meta_g.inp -H2O-meta_hydro.inp -# change in definition for MT cutoff -NO2-EFG-1.inp -# speeding up few regtests -H2O-meta_hydro.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O_wavelet_free.inp -# -H2O_wavelet_free2.inp -# -H2O_wavelet_XZ.inp -# -NO2-EFG-1.inp -# -H2O-8.inp -# -H2O-9.inp -# -H.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O_wavelet_free.inp -# -H2O_wavelet_free2.inp -# -H2O_wavelet_XZ.inp -# -NO2-EFG-1.inp -# -H2O-8.inp -# -H2O-9.inp -# -H.inp -# CODATA 2006 -C2H4-meta.inp -Cu.inp -H2-geo-1.inp -H2-geo-2.inp -H2-geo-3.inp -H2-geo-4.inp -H2O-5.inp -H2O-6.inp -H2O-7.inp -H2O-8.inp -H2O-9.inp -H2O-debug-1.inp -H2O-debug-2.inp -H2O-debug-3.inp -H2O-debug-4.inp -H2O-meta_g.inp -H2O-meta_hydro.inp -H2O_wavelet_free2.inp -H2O_wavelet_free.inp -H2O_wavelet_XZ.inp -H.inp -NO2-EFG-1.inp -spin_restraint.inp -test-pdb.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -spin_restraint.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -NO2-EFG-1.inp -# -basis_none_1.inp -# -basis_none_2.inp -# constant rootpi corrected -H2-geo-1.inp -H2-geo-4.inp -H2O-meta_hydro.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -NO2-EFG-1.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -He3_multi_ddapc.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -He3_multi_ddapc.inp -# numerics -He3_multi_ddapc.inp -spin_restraint.inp -#new diagonalization -h2o-otdiag.inp -h2o-diag.inp -h2o-otdiag-lsd.inp -# -NO2-EFG-1.inp -# more numerics ppnl -h2o-otdiag.inp -h2o-otdiag-lsd.inp -# more numerics ppnl -spin_restraint.inp -# unified cube_center -H2-geo-1.inp -# unified cube_center -test-pdb.inp -# unified cube_center -spin_restraint.inp -# unified cube_center -H2O-meta_hydro.inp -# unified cube_center -NO2-EFG-1.inp -# unified cube_center -He3_multi_ddapc.inp -# ASPC reset -H2O-5.inp -# ASPC reset -H2-geo-2.inp -# ASPC reset -H2-geo-3.inp -# ASPC reset -H2-geo-4.inp -# ASPC reset -C2H4-meta.inp -# ASPC reset -spin_restraint.inp -# ASPC reset -H2O-meta_g.inp -# ASPC reset -H2O-meta_hydro.inp -# ASPC reset -H2O-7.inp -# ASPC reset -basis_none_1.inp -# ASPC reset -basis_none_2.inp -#NL PP rewrite -Cu.inp -H2O-debug-1.inp -H2O-debug-2.inp -H2O-debug-3.inp -H2O-debug-4.inp -H2O-meta_g.inp -H2O-meta_hydro.inp -h2o-otdiag.inp -h2o-otdiag-lsd.inp -NO2-EFG-1.inp -test-pdb.inp -# New initial guess ATOMIC -H2O-5.inp -# New initial guess ATOMIC -H2O-6.inp -# New initial guess ATOMIC -H2-geo-1.inp -# New initial guess ATOMIC -H2-geo-4.inp -# New initial guess ATOMIC -Cu.inp -# New initial guess ATOMIC -H2O-debug-2.inp -# New initial guess ATOMIC -H2O-debug-3.inp -# New initial guess ATOMIC -H2O-debug-4.inp -# New initial guess ATOMIC -C2H4-meta.inp -# New initial guess ATOMIC -spin_restraint.inp -# New initial guess ATOMIC -H2O-meta_g.inp -# New initial guess ATOMIC -H2O-meta_hydro.inp -# New initial guess ATOMIC -H2O-7.inp -# New initial guess ATOMIC -H2O_wavelet_free.inp -# New initial guess ATOMIC -H2O_wavelet_free2.inp -# New initial guess ATOMIC -H2O_wavelet_XZ.inp -# New initial guess ATOMIC -NO2-EFG-1.inp -# New initial guess ATOMIC -H2O-8.inp -# New initial guess ATOMIC -H2O-9.inp -# New initial guess ATOMIC -basis_none_1.inp -# New initial guess ATOMIC -basis_none_2.inp -# New initial guess ATOMIC -He3_multi_ddapc.inp -# New initial guess ATOMIC -N.inp -# FFTW changes -spin_restraint.inp -# FFTW changes -NO2-EFG-1.inp -# FFTW changes -He3_multi_ddapc.inp -# FFTW changes -h2o-otdiag.inp -# FFTW changes -h2o-otdiag-lsd.inp -# reset for FFT patch -spin_restraint.inp -# reset for FFT patch -NO2-EFG-1.inp -# reset for FFT patch -He3_multi_ddapc.inp -# reset for FFT patch -h2o-otdiag.inp -# reset for FFT patch -h2o-otdiag-lsd.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# Refactoring of qs_core_hamiltonian -H2-geo-4.inp -# Refactoring of qs_core_hamiltonian -spin_restraint.inp -# Refactoring of qs_core_hamiltonian -NO2-EFG-1.inp -# Refactoring of qs_core_hamiltonian -He3_multi_ddapc.inp -# Refactoring of qs_core_hamiltonian -h2o-otdiag.inp -# Refactoring of qs_core_hamiltonian -h2o-otdiag-lsd.inp -# speedup changes for core_ppl -spin_restraint.inp -# speedup changes for core_ppl -NO2-EFG-1.inp -# speedup changes for core_ppl -He3_multi_ddapc.inp -# speedup changes for core_ppl -h2o-otdiag.inp -# speedup changes for core_ppl -h2o-otdiag-lsd.inp -# speedup changes for core_ppl -H2-geo-4.inp -H2O-meta_hydro.inp -#syevd -NO2-EFG-1.inp -H2O-meta_hydro.inp -# -spin_restraint.inp -# FFTW3 now plans to use SSE by default -spin_restraint.inp -# FFTW3 now plans to use SSE by default -NO2-EFG-1.inp -# FFTW3 now plans to use SSE by default -He3_multi_ddapc.inp -# FFTW3 now plans to use SSE by default -h2o-otdiag.inp -# FFTW3 now plans to use SSE by default -h2o-otdiag-lsd.inp -# slight change in initial guess ATOMIC -spin_restraint.inp -NO2-EFG-1.inp -He3_multi_ddapc.inp -# -C2H4-meta.inp -# -spin_restraint.inp -# -basis_none_1.inp -# -basis_none_2.inp -# -H2-geo-4.inp -# -spin_restraint.inp -# -NO2-EFG-1.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# bug fix DOF for linear molecules -spin_restraint.inp -# -spin_restraint.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# bug fix dof for linear mol/single atoms -spin_restraint.inp -# Numerics changes due to different distributions -spin_restraint.inp -# Numerics changes due to different distributions -He3_multi_ddapc.inp -# Numerics changes due to different distributions -h2o-otdiag.inp -# -H2-geo-4.inp -# -h2o-otdiag-lsd.inp -# turned on dbcsr_multiply_fm_fm_t -C2H4-meta.inp -# turned on dbcsr_multiply_fm_fm_t -NO2-EFG-1.inp -# turned on dbcsr_multiply_fm_fm_t -basis_none_1.inp -# turned on dbcsr_multiply_fm_fm_t -basis_none_2.inp -# turned on dbcsr_multiply_fm_fm_t -He3_multi_ddapc.inp -# turned on dbcsr_multiply_fm_fm_t -h2o-otdiag.inp -# turned on dbcsr_multiply_fm_fm_t -h2o-otdiag-lsd.inp -# more to reset from last commit -spin_restraint.inp -# fm to dbcsr -spin_restraint.inp -# fm to dbcsr -H2O-meta_hydro.inp -# fm to dbcsr -NO2-EFG-1.inp -# fm to dbcsr -He3_multi_ddapc.inp -# fm to dbcsr -h2o-otdiag.inp -# fm to dbcsr -h2o-otdiag-lsd.inp -# -h2o-otdiag.inp -h2o-otdiag-lsd.inp - -# atomic code: unrestricted calculations -H2O-meta_hydro.inp -# atomic code: unrestricted calculations -NO2-EFG-1.inp -# convert mo_derivs to dbcsr -spin_restraint.inp -# convert mo_derivs to dbcsr -He3_multi_ddapc.inp -# -He3_multi_ddapc.inp -# Numerics -spin_restraint.inp -# Numerics -He3_multi_ddapc.inp -# Numerics -h2o-otdiag.inp -# Numerics -h2o-otdiag-lsd.inp -#numerics -h2o-otdiag.inp -h2o-diag.inp -h2o-otdiag-lsd.inp -2H2O_meta_welltemp.inp -ND3_meta_welltemp.inp -# -C2H4-meta.inp -# -spin_restraint.inp -# -basis_none_1.inp -# -basis_none_2.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-diag.inp -# -h2o-otdiag-lsd.inp -# analytic electrostatic in Fist -H2-geo-4.inp -# Reset for numerics after OpenMP changes -spin_restraint.inp -# bug fix -cell-1.inp -cell-2.inp -# Update of atomic weights -H2O-5.inp -H2O-debug-2.inp -H2O-debug-3.inp -H2O-debug-4.inp -C2H4-meta.inp -test-pdb.inp -spin_restraint.inp -H2O-meta_g.inp -H2O-meta_hydro.inp -H2O-7.inp -H2O-9.inp -basis_none_1.inp -basis_none_2.inp -H2O-extpot.inp -# Numerics due to DBCSR images. -spin_restraint.inp -# Numerics due to DBCSR images. -basis_none_1.inp -# Numerics due to DBCSR images. -He3_multi_ddapc.inp -# Numerics due to DBCSR images. -h2o-otdiag.inp -# Numerics due to DBCSR images. -2H2O_meta_welltemp.inp -# Numerics differences due to different distribution -spin_restraint.inp -# Numerics differences due to different distribution -NO2-EFG-1.inp -# Numerics differences due to different distribution -basis_none_1.inp -# Numerics differences due to different distribution -He3_multi_ddapc.inp -# Numerics differences due to different distribution -h2o-otdiag.inp -# Numerics differences due to different distribution -h2o-otdiag-lsd.inp -# Numerics differences due to different distribution -2H2O_meta_welltemp.inp -# reset numerics, fix upper limits in multiply -basis_none_1.inp -# reset numerics, fix upper limits in multiply -He3_multi_ddapc.inp -# reset numerics, fix upper limits in multiply -h2o-otdiag.inp -# reset numerics, fix upper limits in multiply -h2o-otdiag-lsd.inp -# -basis_none_1.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# Numerics introduced by major QS refactoring -H2-geo-4.inp -# Numerics introduced by major QS refactoring -spin_restraint.inp -# Numerics introduced by major QS refactoring -NO2-EFG-1.inp -# Numerics introduced by major QS refactoring -basis_none_1.inp -# Numerics introduced by major QS refactoring -He3_multi_ddapc.inp -# Numerics introduced by major QS refactoring -h2o-otdiag-lsd.inp -# Numerics introduced by major QS refactoring -2H2O_meta_welltemp.inp -# more numerics -basis_none_2.inp -# reset after merge of qs refactoring branch merge -H2O-meta_hydro.inp -# reset after merge of qs refactoring branch merge -h2o-otdiag.inp -# -basis_none_1.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# Numerics due to new local multiplication. -spin_restraint.inp -# Numerics due to new local multiplication. -basis_none_1.inp -# Numerics due to new local multiplication. -He3_multi_ddapc.inp -# Numerics due to new local multiplication. -h2o-otdiag.inp -# Numerics due to new local multiplication. -h2o-otdiag-lsd.inp -# Numerics due to new local multiplication. -2H2O_meta_welltemp.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -H+solv1.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -# -spin_restraint.inp -He3_multi_ddapc.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -crys_per_qmmm_spln.inp -acn-conn-1.inp -crys_per_qmmm_anal.inp -driver.inp -driver-restart.inp -# extended GTH pseudopotentials -spin_restraint.inp -# extended GTH pseudopotentials -NO2-EFG-1.inp -# extended GTH pseudopotentials -He3_multi_ddapc.inp -# extended GTH pseudopotentials -h2o-otdiag.inp -# extended GTH pseudopotentials -h2o-otdiag-lsd.inp -# extended GTH pseudopotentials -2H2O_meta_welltemp.inp -# -H2O-5.inp -# -H2O-6.inp -# -H2-geo-1.inp -# -H2-geo-2.inp -# -H2-geo-3.inp -# -H2-geo-4.inp -# -Cu.inp -# -H2O-debug-1.inp -# -H2O-debug-2.inp -# -H2O-debug-3.inp -# -H2O-debug-4.inp -# -C2H4-meta.inp -# -test-pdb.inp -# -H2O-meta_g.inp -# -H2O-meta_hydro.inp -# -H2O-7.inp -# -H2O_wavelet_free.inp -# -H2O_wavelet_free2.inp -# -H2O_wavelet_XZ.inp -# -NO2-EFG-1.inp -# -H2O-8.inp -# -H2O-9.inp -# -H.inp -# -basis_none_1.inp -# -basis_none_2.inp -# -cell-1.inp -# -cell-2.inp -# -N.inp -# -N_notfixedMM.inp -# -h2o-otdiag.inp -# -h2o-diag.inp -# -h2o-otdiag-lsd.inp -# -H2O-extpot.inp -# -2H2O_meta_welltemp.inp -# -ND3_meta_welltemp.inp -# improved BFGS and CELL_OPT, new defaults -H2-geo-1.inp -# -H2O-debug-2.inp -H2O-debug-3.inp -H2O-debug-4.inp -H2O-meta_hydro.inp - -# stabilize BFGS with model Hessian -H2-geo-1.inp -# reset numerics -He3_multi_ddapc.inp -NO2-EFG-1.inp -basis_none_1.inp -basis_none_2.inp -h2o-otdiag-lsd.inp -h2o-otdiag.inp -spin_restraint.inp -#bug fix -H-extpot.inp -H2O-extpot.inp -# -H2-geo-1.inp -# -spin_restraint.inp -# -H2O-meta_hydro.inp -# -NO2-EFG-1.inp -# -He3_multi_ddapc.inp -# -h2o-otdiag.inp -# -h2o-otdiag-lsd.inp -# -H2-geo-4.inp -# numerics -Cu.inp -# Merge of POTENTIAL files -test-pdb.inp -# Bug fix -H2O-extpot.inp -# -h2o-otdiag.inp -# Add another colvar -H2O-meta_hydro.inp diff --git a/tests/QS/regtest-gpw-5/TEST_FILES_RESET b/tests/QS/regtest-gpw-5/TEST_FILES_RESET deleted file mode 100644 index de35ca3c7c..0000000000 --- a/tests/QS/regtest-gpw-5/TEST_FILES_RESET +++ /dev/null @@ -1,542 +0,0 @@ -# -# resetting -si8_pmix.inp -si8_kerker.inp -si8_pulay.inp -si8_broy.inp -# speedup changes for core_ppl -si8_pulay.inp -# -si8_pulay_md.inp -si8_pulay_reduce.inp -# bug fix: syncronize g- and r-space density -si8_broy.inp -si8_kerker.inp -si8_pmix.inp -si8_pulay.inp -si8_pulay_inverse.inp -si8_pulay_md.inp -si8_pulay_off.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_skip.inp -# -si8_kerker.inp -si8_pmix.inp -si8_pulay.inp -si8_broy.inp -si8_pulay_md.inp -si8_pulay_skip.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_pmix_otdiag.inp -si8_broy_kry.inp -si8_broy_kry_r.inp - -# FFTW3 now plans to use SSE by default -si8_pulay_off.inp -# -si8_pmix_otdiag.inp -# -si8_pmix_otdiag.inp -# Numerics changes due to different distributions -si8_broy_kry.inp -# -si8_pmix_otdiag.inp -# -si8_pulay.inp -si8_pulay_md.inp -si8_pulay_skip.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_pmix_otdiag.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -# -si8_broy_wc.inp -si8_broy_wc_crazy.inp -si8_pulay_off.inp -si8_pmix_otdiag.inp -# turned on dbcsr_multiply_fm_fm_t -si8_pulay_off.inp -# turned on dbcsr_multiply_fm_fm_t -si8_broy_kry.inp -# turned on dbcsr_multiply_fm_fm_t -si8_broy_kry_r.inp -# turned on dbcsr_multiply_fm_fm_t -si8_broy_wc.inp -# turned on dbcsr_multiply_fm_fm_t -si8_broy_wc_crazy.inp -# turned on dbcsr_multiply_fm_fm_t -si8_broy_wc_crazy_ene.inp -# turned on dbcsr_multiply_fm_fm_t -si8_noort_broy_wc_direct_ene.inp -# more to reset from last commit -si8_pulay.inp -si8_pulay_inverse.inp -si8_pulay_reduce.inp -# more to reset -si8_noort_broy_wc_jacobi_ene1.inp -si8_pulay_restore.inp -# new general distribution -si8_pulay.inp -# new general distribution -si8_pulay_reduce.inp -# new general distribution -si8_pulay_restore.inp -# new general distribution -si8_pulay_inverse.inp -# new general distribution -si8_pulay_off.inp -# new general distribution -si8_broy_kry.inp -# new general distribution -si8_broy_kry_r.inp -# new general distribution -si8_broy_wc.inp -# new general distribution -si8_broy_wc_crazy.inp -# new general distribution -si8_broy_wc_crazy_ene.inp -# new general distribution -si8_noort_broy_wc_jacobi_ene1.inp -# new general distribution -si8_noort_broy_wc_direct_ene.inp -# Numerics change -si8_broy_kry.inp -# Numerics change -si8_broy_kry_r.inp -# Numerics change -si8_broy_wc.inp -# Numerics change -si8_broy_wc_crazy.inp -# Numerics change -si8_noort_broy_wc_direct_ene.inp -# Different machines, different results -si8_pulay_inverse.inp -# Different machines, different results -si8_pulay_off.inp -# Different machines, different results -si8_noort_broy_wc_jacobi_ene1.inp -# nag pdbg numerics -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -# adding hills energy to the total energy -H2O-meta-mindisp.inp -#MO were not necessarely eigenstates before localization -si8_broy_wc.inp -si8_broy_wc_crazy -si8_broy_wc_crazy_ene.inp -si8_noort_broy_wc_jacobi_all.inp -si8_noort_broy_wc_jacobi_ene2.inp -si8_noort_broy_wc_jacobi_ene1.inp -si8_noort_broy_wc_direct_ene.inp -#small change -si8_broy_wc_crazy.inp -# fm to dbcsr -si8_pulay.inp -# fm to dbcsr -si8_pulay_reduce.inp -# fm to dbcsr -si8_pulay_restore.inp -# fm to dbcsr -si8_pulay_off.inp -# fm to dbcsr -si8_broy_kry.inp -# fm to dbcsr -si8_broy_kry_r.inp -# fm to dbcsr -si8_broy_wc.inp -# fm to dbcsr -si8_noort_broy_wc_direct_ene.inp -# -si8_noort_broy_wc_jacobi_all.inp -si8_noort_broy_wc_jacobi_ene2.inp -si8_noort_broy_wc_jacobi_ene1.inp -si8_noort_broy_wc_direct_ene.inp -si8_broy_wc.inp -si8_broy_wc_crazy.inp -si8_broy_kry_r.inp -si8_broy_kry.inp -# changes in kerker factor -si8_kerker.inp -si8_pulay.inp -si8_broy.inp -si8_pulay_md.inp -si8_pulay_skip.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_broy_lsd.inp -si8_broy_stm.inp -si8_broy_wc.inp -si8_broy_wc_crazy.inp -si8_broy_wc_crazy_ene.inp -si8_noort_broy_wc_jacobi_all.inp -si8_noort_broy_wc_jacobi_ene2.inp -si8_noort_broy_wc_jacobi_ene1.inp -si8_noort_broy_wc_direct_ene.inp -si8_lsd_broy_stm.inp -si8_lsd_broy_wc_ene.inp -si8_lsd_broy_wc.inp -si8_lsd_broy_wc_rst.inp -si8_lsd_broy_wc_list.inp -si8_lsd_broy_wc_list_rst.inp -# -si8_pulay.inp -# -si8_pulay_reduce.inp -# -si8_broy_kry.inp -# -si8_broy_kry_r.inp -# -si8_broy_wc.inp -# -si8_broy_wc_crazy.inp -# -si8_noort_broy_wc_jacobi_ene1.inp -# -si8_noort_broy_wc_direct_ene.inp -# -si8_lsd_broy_wc_ene.inp -# -si8_lsd_broy_wc.inp -# -si8_lsd_broy_wc_rst.inp -# -si8_lsd_broy_wc_list.inp -# -si8_lsd_broy_wc_list_rst.inp -# -c8_broy.inp -# -c8_broy_gapw_gop.inp -# numerics -c8_broy_gop.inp -si8_broy_wc_crazy_ene.inp -si8_noort_broy_wc_jacobi_all.inp -si8_pulay_inverse.inp -# Numerics -si8_pulay.inp -# Numerics -si8_pulay_reduce.inp -# Numerics -si8_pulay_restore.inp -# Numerics -si8_pmix_otdiag.inp -#numerics -si8_pulay_reduce.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_broy_wc.inp -si8_broy_wc_crazy_ene.inp -si8_noort_broy_wc_jacobi_ene1.inp -si8_noort_broy_wc_direct_ene.inp -si8_noort_broy_wc_direct_ene.inp -si8_lsd_broy_wc.inp -si8_lsd_broy_wc_rst.inp -si8_lsd_broy_wc_list.inp -si8_lsd_broy_wc_list_rst.inp -si8_lsd_broy_wc_ene.inp -c8_broy_gop.inp -si8_pmix_otdiag.inp -si8_pulay.inp -si8_pulay_off.inp -# -si8_pmix_otdiag.inp -# -md-01.inp -# -bug_ai_moments.inp -# Update of atomic weights -si8_pulay_md.inp -H2O-meta-mindisp.inp -md-01.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_broy_wc_crazy.inp -si8_broy_wc.inp -si8_pulay.inp -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_pulay_reduce.inp -# Numerics due to DBCSR images. -si8_pmix_otdiag.inp -# Numerics due to DBCSR images. -si8_broy_wc.inp -# Numerics differences due to different distribution -si8_pulay_inverse.inp -# Numerics differences due to different distribution -si8_broy_kry.inp -# Numerics differences due to different distribution -si8_broy_kry_r.inp -# Numerics differences due to different distribution -si8_broy_wc.inp -# Numerics differences due to different distribution -si8_broy_wc_crazy.inp -# -si8_pulay_off.inp -# reset few regs w.r.t. several different compilers -si8_pulay.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -# Numerics introduced by major QS refactoring -si8_pulay_inverse.inp -# Numerics introduced by major QS refactoring -si8_pulay_off.inp -# Numerics introduced by major QS refactoring -si8_broy_kry.inp -# Numerics introduced by major QS refactoring -si8_broy_kry_r.inp -# Numerics introduced by major QS refactoring -si8_broy_wc.inp -# Numerics introduced by major QS refactoring -si8_broy_wc_crazy.inp -# Numerics introduced by major QS refactoring -si8_broy_wc_crazy_ene.inp -# regtester reset -si8_pmix.inp -# regtester reset -si8_kerker.inp -# regtester reset -si8_pulay.inp -# regtester reset -si8_broy.inp -# regtester reset -si8_pulay_md.inp -# regtester reset -si8_pulay_skip.inp -# regtester reset -si8_pulay_reduce.inp -# regtester reset -si8_pulay_restore.inp -# regtester reset -si8_pulay_inverse.inp -# regtester reset -si8_pulay_off.inp -# regtester reset -si8_broy_kry.inp -# regtester reset -si8_broy_kry_r.inp -# regtester reset -si8_broy_lsd.inp -# regtester reset -si8_pmix.inp -# regtester reset -si8_kerker.inp -# regtester reset -si8_pulay.inp -# regtester reset -si8_broy.inp -# regtester reset -si8_pulay_md.inp -# regtester reset -si8_pulay_skip.inp -# regtester reset -si8_pulay_reduce.inp -# regtester reset -si8_pulay_restore.inp -# regtester reset -si8_pulay_inverse.inp -# regtester reset -si8_pulay_off.inp -# regtester reset -si8_broy_kry.inp -# regtester reset -si8_broy_kry_r.inp -# regtester reset -si8_broy_lsd.inp - -# DBCSR Numerics -si8_broy_kry.inp -# DBCSR Numerics -si8_broy_kry_r.inp -# DBCSR Numerics -si8_broy_wc.inp -# DBCSR Numerics -si8_broy_wc_crazy.inp -si8_broy_wc_crazy_ene.inp -# numerical -C_fermi.inp -si8_broy_stm.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -CH3-BP-CAUCHY_SUBSPACE.inp -CH4-BP-CAUCHY_SUBSPACE.inp -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -CH3-BP-MO_NO_DIAG.inp -c8_kerker_gapw.inp -c8_broy.inp -# Bug fix for OTdiag with smear -si8_pmix_otdiag.inp -# numerics for g95 sopt -si8_pulay_off.inp -c8_kerker.inp -# Numerics due to new local multiplication. -si8_broy_wc.inp -# Numerics due to new local multiplication. -si8_broy_wc_crazy_ene.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# extended GTH pseudopotentials -si8_pulay_inverse.inp -# extended GTH pseudopotentials -si8_pulay_off.inp -# extended GTH pseudopotentials -si8_broy_kry.inp -# extended GTH pseudopotentials -si8_broy_kry_r.inp -# extended GTH pseudopotentials -si8_broy_wc.inp -# extended GTH pseudopotentials -si8_broy_wc_crazy.inp -si8_pulay_restore.inp -# -si8_pmix.inp -# -si8_kerker.inp -# -si8_pulay.inp -# -si8_broy.inp -# -si8_pulay_md.inp -# -si8_pulay_skip.inp -# -si8_pulay_reduce.inp -# -si8_pulay_restore.inp -# -si8_pulay_inverse.inp -# -si8_pulay_off.inp -# -si8_pmix_otdiag.inp -# -si8_broy_kry.inp -# -si8_broy_kry_r.inp -# -H2O-meta-mindisp.inp -# -H2O-meta-mindisp2.inp -# -si8_broy_lsd.inp -# -md-01.inp -# -bug_ai_moments.inp -# -si8_broy_stm.inp -# -si8_broy_wc.inp -# -si8_broy_wc_crazy.inp -# -si8_broy_wc_crazy_ene.inp -# -si8_broy_dav_t300.inp -# -si8_broy_dav_t300_r.inp -# -si8_broy_dav_t5000_r.inp -# -si8_broy_dav_t300_lsd.inp -# -si8_broy_dav_t300.inp -si8_broy_dav_t300_r.inp -si8_broy_dav_t5000_r.inp -si8_broy_dav_t300_lsd.inp -# -si8_broy_dav_t300.inp -si8_broy_dav_t300_r.inp -si8_broy_dav_t5000_r.inp -si8_broy_dav_t300_lsd.inp -# -si8_broy_dav_t300.inp -si8_broy_dav_t300_r.inp -si8_broy_dav_t5000_r.inp -si8_broy_dav_t300_lsd.inp -si8_broy_dav_md.inp -si8_broy_std_md.inp -si8_broy_davsparse_md.inp -bug_ai_moments.inp -# improved BFGS and CELL_OPT, new defaults -si8_broy_kry_r.inp -# Bug fix for adaptive hills spawning -H2O-meta-mindisp2.inp -# reset numerics -si8_pulay.inp -si8_pulay_inverse.inp -si8_pulay_off.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -# -si8_pulay_restore.inp -# -si8_pulay.inp -# -si8_pulay_reduce.inp -# -si8_pulay_inverse.inp diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-3/TEST_FILES_RESET deleted file mode 100644 index 98bd3c2336..0000000000 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -# -c8_kerker.inp -# -c8_pmix.inp -# -c8_pmix_gapw.inp -# -c8_kerker.inp diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-4/TEST_FILES_RESET deleted file mode 100644 index 11bfdbe3fd..0000000000 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES_RESET +++ /dev/null @@ -1,24 +0,0 @@ -# -c8_kerker_gapw.inp -# -c8_broy.inp -# -c8_broy_gop.inp -# -c8_broy_gapw.inp -# -c8_broy_gapw_gop.inp -# -c8_broy_elpa.inp -# -c8_kerker_gapw.inp -c8_broy_elpa.inp -c8_broy_gapw_gop.inp -c8_broy_gop.inp -c8_broy.inp -# -c8_kerker_gapw.inp -c8_broy_elpa.inp -c8_broy_gapw_gop.inp -c8_broy_gop.inp -c8_broy.inp diff --git a/tests/QS/regtest-gpw-7/TEST_FILES_RESET b/tests/QS/regtest-gpw-7/TEST_FILES_RESET deleted file mode 100644 index 4c8228cca0..0000000000 --- a/tests/QS/regtest-gpw-7/TEST_FILES_RESET +++ /dev/null @@ -1,13 +0,0 @@ -# stabilize BFGS with model Hessian -si8_broy_kry_r.inp -# reset numerics -si8_broy_kry.inp -si8_broy_kry_r.inp -# BFGS fix atoms parallel bug fix + tiny improvement -si8_broy_kry_r.inp -# -si8_broy_kry.inp -# -si8_broy_kry_r.inp -#improvement of bfgs and curvy steps -si8_broy_kry_r.inp diff --git a/tests/QS/regtest-gpw-8/TEST_FILES_RESET b/tests/QS/regtest-gpw-8/TEST_FILES_RESET deleted file mode 100644 index b57f4dc2a3..0000000000 --- a/tests/QS/regtest-gpw-8/TEST_FILES_RESET +++ /dev/null @@ -1,31 +0,0 @@ -# reset numerics -si8_broy_dav_t300.inp -si8_broy_dav_t300_r.inp -si8_broy_dav_t5000_r.inp -si8_broy_wc.inp -# more numerics -si8_broy_stm.inp -si8_broy_wc_crazy.inp -si8_broy_wc_crazy_ene.inp -# -si8_broy_wc.inp -# -si8_broy_wc_crazy_ene.inp -# -si8_broy_dav_t300.inp -# -si8_broy_dav_t5000_r.inp -# -si8_broy_dav_md.inp -# -si8_broy_davsparse_md.inp -# -si8_broy_dav_t300_lsd.inp -#do not accumulate shift in outer scf preconditioner -bug_ai_moments.inp -#improvements to full_single inverse -bug_ai_moments.inp -new defaults for preconditioner -bug_ai_moments.inp -#fix for generalized arnoldi ev -bug_ai_moments.inp diff --git a/tests/QS/regtest-gpw-9/TEST_FILES_RESET b/tests/QS/regtest-gpw-9/TEST_FILES_RESET deleted file mode 100644 index 70bc4dbb65..0000000000 --- a/tests/QS/regtest-gpw-9/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# files to reset diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES_RESET b/tests/QS/regtest-gw-cubic/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES_RESET b/tests/QS/regtest-gw-ic-model/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-gw/TEST_FILES_RESET b/tests/QS/regtest-gw/TEST_FILES_RESET deleted file mode 100644 index 0f1c2f9081..0000000000 --- a/tests/QS/regtest-gw/TEST_FILES_RESET +++ /dev/null @@ -1,6 +0,0 @@ -# Changed default values in WFC_GPW -G0W0_H2O_PBE0.inp -G0W0_H2O_PBE_ev_sc.inp -# implicit bugfix (r15382) -G0W0_H2O_PBE_ev_sc.inp - diff --git a/tests/QS/regtest-hfx-2/TEST_FILES_RESET b/tests/QS/regtest-hfx-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hfx-block/TEST_FILES_RESET b/tests/QS/regtest-hfx-block/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hfx-bug-1/TEST_FILES_RESET b/tests/QS/regtest-hfx-bug-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES_RESET b/tests/QS/regtest-hfx-periodic/TEST_FILES_RESET deleted file mode 100644 index 7665e3f89e..0000000000 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES_RESET +++ /dev/null @@ -1,91 +0,0 @@ -# -# add files to be reset here -# -# New initial guess ATOMIC -H2O-coul-0.inp -# New initial guess ATOMIC -H2O-trunc-auto-md.inp -# New initial guess ATOMIC -CH3-trunc-auto.inp -# New initial guess ATOMIC -CH3-trunc-1.inp -# New initial guess ATOMIC -CH3-trunc-auto-md.inp -# New initial guess ATOMIC -CH3-coul-0.inp -# new screening -H2O-trunc-2.inp -H2O-trunc-auto.inp -H2O-trunc-auto-md.inp -CH3-trunc-auto.inp -CH3-trunc-1.inp -CH3-trunc-auto-md.inp -# eps schwarz for radii calculation -CH3-trunc-auto-md.inp -H2O-trunc-auto-md.inp -# GAPW code rewrite -H2O-coul-0.inp -# -CH3-trunc-1.inp -CH3-coul-0.inp -CH3-trunc-1.inp -CH3-coul-0.inp -# numerics due to better hfx powell fits -H2O-trunc-2.inp -# numerics due to better hfx powell fits -H2O-trunc-auto.inp -# numerics due to better hfx powell fits -H2O-trunc-auto-md.inp -# numerics due to better hfx powell fits -CH3-trunc-auto.inp -# numerics due to better hfx powell fits -CH3-trunc-1.inp -# numerics due to better hfx powell fits -CH3-trunc-auto-md.inp -# numerics due to better hfx powell fits -CH3-coul-0.inp -#gapw + gpw force_tho_core: bug fix -H2O-trunc-auto-md.inp -CH3-trunc-auto-md.inp -#new HFX code -H2O-trunc-2.inp -H2O-trunc-auto.inp -H2O-coul-0.inp -H2O-trunc-auto-md.inp -CH3-trunc-auto.inp -CH3-trunc-1.inp -CH3-trunc-auto-md.inp -CH3-coul-0.inp -#restore screening on forces -H2O-trunc-auto-md.inp -CH3-trunc-auto-md.inp -# bug fix screening on forces -H2O-trunc-auto-md.inp -CH3-trunc-auto-md.inp -# Update of atomic weights -H2O-trunc-auto-md.inp -CH3-trunc-auto-md.inp -# -H2O-trunc-2.inp -# -H2O-trunc-auto.inp -# -H2O-trunc-auto-md.inp -# -CH3-trunc-auto.inp -# -CH3-trunc-1.inp -# -CH3-trunc-auto-md.inp -# -CH3-coul-0.inp -# -h2o-respa.inp -# -H2O-trunc-2.inp -# -H2O-trunc-auto-md.inp -# -CH3-trunc-auto-md.inp -# -h2o-respa.inp diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES_RESET b/tests/QS/regtest-hfx-stress/TEST_FILES_RESET deleted file mode 100644 index db0e77c594..0000000000 --- a/tests/QS/regtest-hfx-stress/TEST_FILES_RESET +++ /dev/null @@ -1,24 +0,0 @@ -# -# add files to be reset here -# -# uninitialized variable -ch3-admm.inp -# Numerical noise after adding _dp -ch3-admm.inp -ch3.inp -ch4-admm.inp -h2o.inp -#do not accumulate shift in outer scf preconditioner -ch3-admm.inp -#do not accumulate shift in outer scf preconditioner -ch4-admm.inp -# -ch3-admm.inp -# -ch3.inp -# -ch4-admm.inp -# -h2o.inp -# -ch4-admm.inp diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES_RESET b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES_RESET deleted file mode 100644 index c161ed0f48..0000000000 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES_RESET +++ /dev/null @@ -1,68 +0,0 @@ -# -# add files to be reset here -# -# -# fm to dbcsr -CH3-HSE06.inp -# fm to dbcsr -CH3-PBE0.inp -# fm to dbcsr -CH3-PBE0_TC.inp -# fm to dbcsr -CH4-HSE06.inp -# fm to dbcsr -CH4-PBE0.inp -# fm to dbcsr -CH4-PBE0_TC.inp -# -CH3-HSE06.inp -# -CH3-PBE0.inp -# -CH3-PBE0_TC.inp -# -CH4-HSE06.inp -# -CH4-PBE0.inp -# -CH4-PBE0_TC.inp -# Numerics due to DBCSR images. -CH4-HSE06.inp -# Numerics due to DBCSR images. -CH4-PBE0.inp -# Numerics due to DBCSR images. -CH4-PBE0_TC.inp -# Numerics differences due to different distribution -CH3-HSE06.inp -# Numerics differences due to different distribution -CH3-PBE0.inp -# Numerics differences due to different distribution -CH3-PBE0_TC.inp -# Numerics differences due to different distribution -CH4-HSE06.inp -# Numerics differences due to different distribution -CH4-PBE0.inp -# Numerics differences due to different distribution -CH4-PBE0_TC.inp -# Numerics introduced by major QS refactoring -CH4-HSE06.inp -# Numerics introduced by major QS refactoring -CH4-PBE0.inp -# Numerics introduced by major QS refactoring -CH4-PBE0_TC.inp -# -CH3-HSE06.inp -# -CH3-PBE0.inp -# -CH3-PBE0_TC.inp -# -CH4-HSE06.inp -# -CH4-PBE0.inp -# -CH4-PBE0_TC.inp -# Numerics -CH4-HSE06.inp -CH4-PBE0.inp -CH4-PBE0_TC.inp diff --git a/tests/QS/regtest-hfx/TEST_FILES_RESET b/tests/QS/regtest-hfx/TEST_FILES_RESET deleted file mode 100644 index 0c1a415e5f..0000000000 --- a/tests/QS/regtest-hfx/TEST_FILES_RESET +++ /dev/null @@ -1,409 +0,0 @@ -# -# add files to be reset here -# -# Reset due to numerics in GAPW terms -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -H2-hfx-md.inp -#Reset due to improved screening -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -CH-hfx-md.inp -#Reset due to improved screening -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -CH-hfx-md.inp -# -H2O-hfx-3.inp -# -CH-hfx-md.inp -# new screening -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -CH-hfx-md.inp -H2O-hfx-dist.inp -# forces screening -CH-hfx-md.inp -#reset due to screening -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -H2O-hfx-dist.inp -CH-hfx-md.inp -CH-hfx-md-2.inp -#reset due to new pbc implementation -CH-hfx-pbc-md.inp -#reset due to new screening -CH-hfx-pbc-md.inp -# -H2O-hfx-1.inp -# -H2O-hfx-2.inp -# -H2O-hfx-3.inp -# -CH-hfx-md.inp -# -H2O-hfx-dist.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-pbc-md.inp -#reset due to compression -CH-hfx-md-2.inp -CH-hfx-md.inp -CH-hfx-pbc-md.inp -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-pbc-md.inp -# numerics after cleaning md and md_util -CH-hfx-pbc-md.inp -# numerics -CH-hfx-pbc-md.inp -# change in definition for MT cutoff -H2O_pw.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-pbc-md.inp -CH-hfx-md-2.inp -# -H2O-hfx-1.inp -# -H2O-hfx-2.inp -# -H2O-hfx-3.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# -H2O-hfx-1.inp -# -H2O-hfx-2.inp -# -H2O-hfx-3.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# -CH-hfx-pbc-md.inp -# CODATA 2006 -CH-hfx-md-2.inp -CH-hfx-md.inp -CH-hfx-pbc-md.inp -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -H2O_pw.inp -# change regtest-type -CH-hfx-md-2.inp -CH-hfx-md.inp -CH-hfx-pbc-md.inp -# change regtest-type -CH-hfx-md-2.inp -CH-hfx-md.inp -CH-hfx-pbc-md.inp -# -H2O_pw.inp -# constant rootpi corrected -H2O-hfx-1.inp -H2O-hfx-2.inp -H2O-hfx-3.inp -CH-hfx-md.inp -CH-hfx-md-2.inp -CH-hfx-pbc-md.inp -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -# -CH-hfx-pbc-md.inp -# -CH-hfx-pbc-md.inp -# more numerics ppnl -CH-hfx-pbc-md.inp -# new periodic module -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -CH-hfx-md.inp -CH-hfx-md-2.inp -# ASPC reset -CH-hfx-md.inp -# ASPC reset -CH-hfx-md-2.inp -# New initial guess ATOMIC -H2O-hfx-1.inp -# New initial guess ATOMIC -H2O-hfx-2.inp -# New initial guess ATOMIC -H2O-hfx-3.inp -# New initial guess ATOMIC -CH-hfx-md.inp -# New initial guess ATOMIC -CH-hfx-md-2.inp -# New initial guess ATOMIC -4H2O-disk.inp -# New initial guess ATOMIC -4H2O-mix-disk-ram.inp -# New initial guess ATOMIC -4H2O-mix-disk-ram-on-the-fly.inp -# new screening -CH-hfx-md.inp -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -# GAPW code rewrite -CH-hfx-md.inp -# GAPW code rewrite -CH-hfx-md-2.inp -# GAPW code rewrite -4H2O-disk.inp -# GAPW code rewrite -4H2O-mix-disk-ram.inp -# GAPW code rewrite -4H2O-mix-disk-ram-on-the-fly.inp -# -CH-hfx-md.inp -CH-hfx-md-2.inp -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -# Refactoring of qs_core_hamiltonian -CH-hfx-md.inp -# new core_ae -CH-hfx-md.inp -CH-hfx-md-2.inp -# numerics due to better hfx powell fits -CH-hfx-md-2.inp -# numerics due to better hfx powell fits -4H2O-disk.inp -# numerics due to better hfx powell fits -4H2O-mix-disk-ram.inp -# numerics due to better hfx powell fits -4H2O-mix-disk-ram-on-the-fly.inp -# numerics -CH-hfx-md-2.inp -CH-hfx-md.inp -# -CH-hfx-md-2.inp -CH-hfx-md.inp -# more numerics -CH-hfx-md-2.inp -CH-hfx-md.inp -# redefinition of input -H2O-geminal-1.inp -# new HFX code -CH-hfx-md.inp -CH-hfx-md-2.inp -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -# numerics -He-ri.inp -# new screening forces -CH-hfx-md.inp -CH-hfx-md-2.inp -# new screening thresholds -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# bug fix screening forces -CH-hfx-md.inp -CH-hfx-md-2.inp -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# -CH-hfx-md-2.inp -CH-hfx-md.inp -# -H2O_pw.inp -# -H2O-hfx-emd-restart.inp -H2O-hfx-emd.inp -# -4H2O-disk.inp -# -4H2O-mix-disk-ram.inp -# -4H2O-mix-disk-ram-on-the-fly.inp -# -H2O-hfx-emd-restart.inp -# -CH-hfx-md.inp -# -CH-hfx-md-2.inp -# bug fix DOF for linear molecules -CH-hfx-md-2.inp -CH-hfx-md.inp -# -H2O-hfx-3.inp -# -H2O-hfx-emd-restart.inp -# -4H2O-disk.inp -4H2O-mix-disk-ram.inp -4H2O-mix-disk-ram-on-the-fly.inp -# bug fix dof for linear mol/single atoms -CH-hfx-md-2.inp -CH-hfx-md.inp -# -H2O-hfx-3.inp -# -4H2O-disk.inp -# -4H2O-mix-disk-ram.inp -# -4H2O-mix-disk-ram-on-the-fly.inp -# more to reset -H2O-hfx-emd-restart.inp -# atomic code: unrestricted calculations -CH-hfx-md.inp -# atomic code: unrestricted calculations -CH-hfx-md-2.inp -# atomic code: unrestricted calculations -4H2O-disk.inp -# atomic code: unrestricted calculations -4H2O-mix-disk-ram.inp -# atomic code: unrestricted calculations -4H2O-mix-disk-ram-on-the-fly.inp -# atomic code: unrestricted calculations -H2O-hfx-emd-restart.inp -# numerics -H2O-hfx-3.inp -# -H2O-hfx-3.inp -# -H2O_pw.inp -# -4H2O-disk.inp -# -4H2O-mix-disk-ram.inp -# -4H2O-mix-disk-ram-on-the-fly.inp -# -H2O-hfx-emd-restart.inp -# Update of atomic weights -CH-hfx-md.inp -CH-hfx-md-2.inp -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# Numerics due to DBCSR images. -4H2O-disk.inp -# Numerics due to DBCSR images. -4H2O-mix-disk-ram.inp -# Numerics due to DBCSR images. -4H2O-mix-disk-ram-on-the-fly.inp -# Numerics differences due to different distribution -4H2O-disk.inp -# Numerics differences due to different distribution -4H2O-mix-disk-ram.inp -# Numerics differences due to different distribution -4H2O-mix-disk-ram-on-the-fly.inp -# Numerics introduced by major QS refactoring -4H2O-disk.inp -# Numerics introduced by major QS refactoring -4H2O-mix-disk-ram.inp -# Numerics introduced by major QS refactoring -4H2O-mix-disk-ram-on-the-fly.inp -# -H2O-hfx-3.inp -# -H2O_pw.inp -# -H2O-geminal-1.inp -# -H2O-hfx-emd.inp -# -H2O-hfx-emd-restart.inp -# -4H2O-disk.inp -# -4H2O-mix-disk-ram.inp -# -4H2O-mix-disk-ram-on-the-fly.inp -# refactoring minor changes in numerics -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# correct RTP for hfx -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# fotgot to add density update -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# switching to sparse linear algebra -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -#wrong test type -H2O-hfx-ls-rtp.inp -H2O-hfx-ls-rtp-bch.inp -#change in numerics due to performance optimisation -H2O-hfx-ls-emd.inp -#sparsity of rho in emd section no longer fixed -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -#initial density matrix no longer fixed to sparsity of S -H2O-hfx-ls-emd.inp -H2O-hfx-ls-rtp.inp -H2O-hfx-ls-rtp-bch.inp -H2O-hfx-ls-emd-bch.inp -# new force routines(numerics) -H2O-hfx-emd.inp -H2O-hfx-emd-restart.inp -# numerics -H2O-hfx-ls-emd-bch.inp -H2O-hfx-ls-rtp-bch.inp -# changed MCWEENY_MAX_ITER default parameter -H2O-hfx-ls-emd.inp -H2O-hfx-ls-rtp.inp -H2O-hfx-ls-rtp-bch.inp -H2O-hfx-ls-emd-bch.inp -#do not accumulate shift in outer scf preconditioner -H2O-hfx-emd.inp -#do not accumulate shift in outer scf preconditioner -H2O-hfx-emd-restart.inp -#making ls-rtp giving back the imaginary part of P to qs_env -H2O-hfx-ls-emd.inp -H2O-hfx-ls-emd-bch.inp -H2O-hfx-ls-rtp.inp -H2O-hfx-ls-rtp-bch.inp -# -CH-hfx-md-2.inp -# -4H2O-disk.inp -# -4H2O-mix-disk-ram.inp -# -4H2O-mix-disk-ram-on-the-fly.inp -#EMD: get P directly from mos if initial wfn was not received through LS_SCF -H2O-hfx-ls-emd.inp diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES_RESET b/tests/QS/regtest-hirshfeld/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hole-funct/TEST_FILES_RESET b/tests/QS/regtest-hole-funct/TEST_FILES_RESET deleted file mode 100644 index bee63abdeb..0000000000 --- a/tests/QS/regtest-hole-funct/TEST_FILES_RESET +++ /dev/null @@ -1,155 +0,0 @@ -# -# add files to be reset here -# -#NL PP rewrite -CH_BeckeRoussel_R_0.0.inp -CH_BeckeRoussel_R_1.0.inp -CH_GV09_1.0.inp -CH_LDA_HOLE_T_C_LR_1.0.inp -CH_PBE_HOLE_T_C_LR_1.0.inp -H2O_BeckeRoussel_R_0.0.inp -H2O_BeckeRoussel_R_1.0.inp -H2O_GV09_1.0.inp -H2O_LDA_HOLE_T_C_LR_1.0.inp -H2O_PBE_HOLE_T_C_LR_1.0.inp -# New initial guess ATOMIC -CH_BeckeRoussel_R_0.0.inp -# New initial guess ATOMIC -CH_BeckeRoussel_R_1.0.inp -# New initial guess ATOMIC -CH_LDA_HOLE_T_C_LR_1.0.inp -# New initial guess ATOMIC -CH_PBE_HOLE_T_C_LR_1.0.inp -# New initial guess ATOMIC -CH_GV09_1.0.inp -# FFTW changes -CH_BeckeRoussel_R_1.0.inp -# FFTW changes -CH_PBE_HOLE_T_C_LR_1.0.inp -# FFTW changes -CH_GV09_1.0.inp -# reset for FFT patch -CH_BeckeRoussel_R_1.0.inp -# reset for FFT patch -CH_PBE_HOLE_T_C_LR_1.0.inp -# reset for FFT patch -CH_GV09_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_BeckeRoussel_R_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# Refactoring of qs_core_hamiltonian -CH_BeckeRoussel_R_1.0.inp -# Refactoring of qs_core_hamiltonian -CH_GV09_1.0.inp -CH_PBE_HOLE_T_C_LR_1.0.inp -# LSD bug fix -CH_PBE_HOLE_T_C_LR_1.0.inp -CH_GV09_1.0.inp -# speedup changes for core_ppl -CH_BeckeRoussel_R_1.0.inp -# speedup changes for core_ppl -CH_LDA_HOLE_T_C_LR_1.0.inp -# speedup changes for core_ppl -CH_PBE_HOLE_T_C_LR_1.0.inp -# speedup changes for core_ppl -CH_GV09_1.0.inp -# -CH_GV09_1.0.inp -# FFTW3 now plans to use SSE by default -CH_BeckeRoussel_R_1.0.inp -# FFTW3 now plans to use SSE by default -CH_LDA_HOLE_T_C_LR_1.0.inp -# FFTW3 now plans to use SSE by default -CH_PBE_HOLE_T_C_LR_1.0.inp -# slight change in initial guess atomic -CH_BeckeRoussel_R_1.0.inp -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# -CH_BeckeRoussel_R_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# Numerics changes due to different distributions -CH_BeckeRoussel_R_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# turned on dbcsr_multiply_fm_fm_t -CH_LDA_HOLE_T_C_LR_1.0.inp -# turned on dbcsr_multiply_fm_fm_t -CH_GV09_1.0.inp -# more to reset -CH_BeckeRoussel_R_1.0.inp -CH_PBE_HOLE_T_C_LR_1.0.inp -# fm to dbcsr -CH_BeckeRoussel_R_1.0.inp -# fm to dbcsr -CH_LDA_HOLE_T_C_LR_1.0.inp -# fm to dbcsr -CH_GV09_1.0.inp -# convert mo_derivs to dbcsr -CH_BeckeRoussel_R_1.0.inp -# convert mo_derivs to dbcsr -CH_PBE_HOLE_T_C_LR_1.0.inp -# convert mo_derivs to dbcsr -CH_GV09_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_BeckeRoussel_R_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# -H2O_GV09_1.0.inp -# Reset for numerics after OpenMP changes -CH_BeckeRoussel_R_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp -# reset few regs w.r.t. several different compilers -CH_LDA_HOLE_T_C_LR_1.0.inp -# more numerics -CH_BeckeRoussel_R_1.0.inp -# Numerics due to new local multiplication. -CH_LDA_HOLE_T_C_LR_1.0.inp -# Numerics due to new local multiplication. -CH_PBE_HOLE_T_C_LR_1.0.inp -# Numerics due to new local multiplication. -CH_GV09_1.0.inp -# -CH_BeckeRoussel_R_1.0.inp -CH_LDA_HOLE_T_C_LR_1.0.inp -CH_PBE_HOLE_T_C_LR_1.0.inp -CH_GV09_1.0.inp -# reset numerics -CH_BeckeRoussel_R_1.0.inp -CH_GV09_1.0.inp -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_BeckeRoussel_R_1.0.inp -# -CH_LDA_HOLE_T_C_LR_1.0.inp -# -CH_PBE_HOLE_T_C_LR_1.0.inp -# -CH_GV09_1.0.inp diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES_RESET b/tests/QS/regtest-hybrid-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES_RESET b/tests/QS/regtest-hybrid-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES_RESET b/tests/QS/regtest-hybrid-3/TEST_FILES_RESET deleted file mode 100644 index 44e5ca120b..0000000000 --- a/tests/QS/regtest-hybrid-3/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# more SCF cycles, stabilize result -Li-hybrid-rcam-b3lyp.inp diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES_RESET b/tests/QS/regtest-hybrid-4/TEST_FILES_RESET deleted file mode 100644 index 9e0fe99939..0000000000 --- a/tests/QS/regtest-hybrid-4/TEST_FILES_RESET +++ /dev/null @@ -1,5 +0,0 @@ -# -wB97X-V.inp -# -Ne-periodic-shortrange.inp -Ne_hybrid-rcam-b3lyp_tc.inp diff --git a/tests/QS/regtest-kg/TEST_FILES_RESET b/tests/QS/regtest-kg/TEST_FILES_RESET deleted file mode 100644 index fefd0eb339..0000000000 --- a/tests/QS/regtest-kg/TEST_FILES_RESET +++ /dev/null @@ -1,83 +0,0 @@ -# -# add files to be reset here -# -H2_MD.inp -# redefine libxc interface -H2-libxc.inp -# faster testcase -H2-libxc.inp -# reset numerics -H2_MD-2.inp -H2_MD.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# new coloring algo -H2_MD-2.inp -# fix extrapolation for ls scf -H2_MD.inp -H2_MD-2.inp -H2_MD-3.inp -# fix extrapolation with S_PRECONDITIONER -H2_MD.inp -H2_MD-2.inp -H2_MD-3.inp -# -H2-libxc.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp -# -H2-libxc.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp -# -H2_MD.inp -# -H2_MD-2.inp -# -H2_MD-3.inp -# -H2-libxc.inp -# -H2-libxc-ot.inp -# -H2-libxc-diag.inp -# -H2_KG-1.inp -# -H2_KG-2.inp -# -H2_H2O-xcLC.inp -# -H2_H2O-xcLLP.inp -# -H2_H2O-xcPW86.inp -# -H2_H2O-xcPW91.inp -# -H2_H2O-xcT92.inp diff --git a/tests/QS/regtest-kind/TEST_FILES_RESET b/tests/QS/regtest-kind/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-kp-1/TEST_FILES_RESET b/tests/QS/regtest-kp-1/TEST_FILES_RESET deleted file mode 100644 index f08198ee4b..0000000000 --- a/tests/QS/regtest-kp-1/TEST_FILES_RESET +++ /dev/null @@ -1,15 +0,0 @@ -# new tasklist -c_1.inp -c_2.inp -c_3.inp -c_4.inp -# disable FULL_GRID -c_1.inp -c_2.inp -c_3.inp -c_4.inp -c_5.inp -c_6.inp -c_gapw.inp -c_gapwxc.inp -cn_1.inp diff --git a/tests/QS/regtest-kp-2/TEST_FILES_RESET b/tests/QS/regtest-kp-2/TEST_FILES_RESET deleted file mode 100644 index 6a9bfa7621..0000000000 --- a/tests/QS/regtest-kp-2/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -# disable FULL_GRID -Ar_1.inp -Al_1_4.inp -H_sym.inp -# -Al_1_4.inp -# -Al_1_4.inp diff --git a/tests/QS/regtest-kp-3/TEST_FILES_RESET b/tests/QS/regtest-kp-3/TEST_FILES_RESET deleted file mode 100644 index 6a9bfa7621..0000000000 --- a/tests/QS/regtest-kp-3/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -# disable FULL_GRID -Ar_1.inp -Al_1_4.inp -H_sym.inp -# -Al_1_4.inp -# -Al_1_4.inp diff --git a/tests/QS/regtest-libxc/TEST_FILES_RESET b/tests/QS/regtest-libxc/TEST_FILES_RESET deleted file mode 100644 index a1d9d5dc3e..0000000000 --- a/tests/QS/regtest-libxc/TEST_FILES_RESET +++ /dev/null @@ -1,10 +0,0 @@ -# -# introduce a cutoff -diamond_br89_libxc.inp -diamond_br89_libxc_uks.inp -# new version 2.1 -diamond_br89_libxc.inp -diamond_br89_libxc_uks.inp -# new version 2.2 -diamond_br89_libxc.inp -diamond_br89_libxc_uks.inp diff --git a/tests/QS/regtest-linearscaling/TEST_FILES_RESET b/tests/QS/regtest-linearscaling/TEST_FILES_RESET deleted file mode 100644 index 9e2d47078f..0000000000 --- a/tests/QS/regtest-linearscaling/TEST_FILES_RESET +++ /dev/null @@ -1,19 +0,0 @@ - -# turned on dbcsr_multiply_fm_fm_t -w3-filter.inp -# -w3-filter.inp -# -w3-filter-2.inp -# Update of atomic weights -w3-filter.inp -# -w3-filter.inp -# -w3-filter-2.inp -# more numerics -w3-filter.inp -# numerics due to block size change -w3-filter-2.inp -new defaults for preconditioner -w3-filter.inp diff --git a/tests/QS/regtest-lrigpw-2/TEST_FILES_RESET b/tests/QS/regtest-lrigpw-2/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-lrigpw-2/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-lrigpw/TEST_FILES_RESET b/tests/QS/regtest-lrigpw/TEST_FILES_RESET deleted file mode 100644 index 4e0c2bf6dc..0000000000 --- a/tests/QS/regtest-lrigpw/TEST_FILES_RESET +++ /dev/null @@ -1,21 +0,0 @@ -# -# -H2He_tz2p_lri.inp -# -H2_tz2p_lri_diag.inp -# -H2_tz2p_lri_ot.inp -# -#change from ENERGY to MD run -H2He_tz2p_lri.inp -# new overlap integrals -H2_tz2p_lri_ot.inp -# -H2_tz2p_lri_diag.inp -# -# employ routine for pseudoinverse -H2_tz2p_lri_ot.inp -# switch from ENERGY to MD run -H2O_lri_shg.inp -# Disable model Hessian for cell_opt -H2O_lri_stress.inp diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES_RESET b/tests/QS/regtest-ls-rtp/TEST_FILES_RESET deleted file mode 100644 index 13af004072..0000000000 --- a/tests/QS/regtest-ls-rtp/TEST_FILES_RESET +++ /dev/null @@ -1,42 +0,0 @@ -# Bugfix -H2O-ls-ortho-emd.inp -# Improved numerics -H2O-ls-rtp-bch.inp -emd-KG.inp -H2O-ls-ortho-emd.inp -# fix trs4 for zero electrons -H2plus-ls-rtp.inp -# bugfix restart -H2O-ls-rtp-scf-restart.inp -# chaning default number of MCWEENY_MAX_ITER -H2O-ls-emd.inp -H2O-ls-rtp-bch.inp -H2O-ls-rtp.inp -H2O-ls-rtp-scf-restart.inp -H2O-ls-emd-scf-restart.inp -H2O-ls-emd-mcweeny-rt-restart.inp -H2O-ls-emd-mcweeny.inp -emd-KG.inp -H2plus-ls-rtp.inp -H2O-ls-ortho-emd.inp - -#do not accumulate shift in outer scf preconditioner -H2O-ls-emd.inp -#do not accumulate shift in outer scf preconditioner -H2O-ls-emd-scf-restart.inp -H2O-ls-emd-mcweeny-rt-restart.inp -H2O-ls-emd-mcweeny.inp -emd-KG.inp -H2O-ls-ortho-emd.inp -#get the minimized rho through ls_scf fore more of the regtests -H2O-ls-ortho-emd.inp -H2O-ls-rtp-bch.inp -emd-KG.inp -H2plus-ls-rtp.inp -#restart from a different input file -H2O-ls-emd-mcweeny-rt-restart.inp -#get P directly from mos if initial wfn was not received through LS_SCF -H2O-ls-emd.inp -H2O-ls-emd-mcweeny.inp -H2O-ls-emd-mcweeny-rt-restart.inp -H2O-ls-emd-mixing.inp diff --git a/tests/QS/regtest-lsroks/TEST_FILES_RESET b/tests/QS/regtest-lsroks/TEST_FILES_RESET deleted file mode 100644 index 07d0307117..0000000000 --- a/tests/QS/regtest-lsroks/TEST_FILES_RESET +++ /dev/null @@ -1,61 +0,0 @@ -# unified cube_center -O2.inp -#NL PP rewrite -O2.inp -# New initial guess ATOMIC -O2.inp -# -O2.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# -O2.inp -#do not accumulate shift in outer scf preconditioner -O2.inp diff --git a/tests/QS/regtest-lvlshift/TEST_FILES_RESET b/tests/QS/regtest-lvlshift/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-md-extrap/TEST_FILES_RESET b/tests/QS/regtest-md-extrap/TEST_FILES_RESET deleted file mode 100644 index ba3787bc0b..0000000000 --- a/tests/QS/regtest-md-extrap/TEST_FILES_RESET +++ /dev/null @@ -1,143 +0,0 @@ -# Enter input files to reset -# turned on dbcsr_multiply_fm_fm_t -extrap-4-far.inp -# nag pdbg numerics -extrap-4-far.inp -# fm to dbcsr -extrap-4-far.inp -# atomic code Unrestricted -extrap-4-far.inp -# Update of atomic weights -extrap-1.inp -extrap-2.inp -extrap-3.inp -extrap-4.inp -extrap-5.inp -extrap-6.inp -extrap-7.inp -extrap-8.inp -extrap-9.inp -extrap-10.inp -extrap-1-far.inp -extrap-2-far.inp -extrap-3-far.inp -extrap-4-far.inp -extrap-5-far.inp -extrap-6-far.inp -extrap-7-far.inp -extrap-8-far.inp -extrap-9-far.inp -extrap-10-far.inp -# Numerics differences due to different distribution -extrap-7.inp -# Numerics differences due to different distribution -extrap-4-far.inp -# reset after merge of qs refactoring branch merge -extrap-4-far.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# extended GTH pseudopotentials -extrap-4-far.inp -# -extrap-1.inp -# -extrap-2.inp -# -extrap-3.inp -# -extrap-4.inp -# -extrap-5.inp -# -extrap-6.inp -# -extrap-7.inp -# -extrap-8.inp -# -extrap-9.inp -# -extrap-10.inp -# -extrap-1-far.inp -# -extrap-2-far.inp -# -extrap-3-far.inp -# -extrap-4-far.inp -# -extrap-5-far.inp -# -extrap-6-far.inp -# -extrap-7-far.inp -# -extrap-8-far.inp -# -extrap-9-far.inp -# -extrap-10-far.inp -# more numerics -extrap-1.inp -extrap-10.inp -extrap-2.inp -extrap-3.inp -extrap-4-far.inp -extrap-4.inp -extrap-5.inp -extrap-6.inp -extrap-7.inp -extrap-8.inp -extrap-9.inp -# -extrap-7.inp -# -extrap-4-far.inp diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES_RESET b/tests/QS/regtest-md-lgvregion/TEST_FILES_RESET deleted file mode 100644 index 6ac9553ba2..0000000000 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# Enter input files to reset diff --git a/tests/QS/regtest-meta/TEST_FILES_RESET b/tests/QS/regtest-meta/TEST_FILES_RESET deleted file mode 100644 index 0eb58911a7..0000000000 --- a/tests/QS/regtest-meta/TEST_FILES_RESET +++ /dev/null @@ -1,15 +0,0 @@ -# -# -H2O-IP-meta.inp -#do not accumulate shift in outer scf preconditioner -H2O-IP-meta.inp -#improvements to full_single inverse -H2O-IP-meta.inp -reset tests for vector transfer -H2O-IP-meta.inp -new defaults for preconditioner -H2O-IP-meta.inp -#fix for generalized arnoldi ev -H2O-IP-meta.inp -#add acid_hydronium_shell collective variable -acid_water_meta.inp diff --git a/tests/QS/regtest-mom-1/TEST_FILES_RESET b/tests/QS/regtest-mom-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-mom-2/TEST_FILES_RESET b/tests/QS/regtest-mom-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-mp2-1/TEST_FILES_RESET b/tests/QS/regtest-mp2-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-mp2-2/TEST_FILES_RESET b/tests/QS/regtest-mp2-2/TEST_FILES_RESET deleted file mode 100644 index 2f7c757f5c..0000000000 --- a/tests/QS/regtest-mp2-2/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# -Ne2.inp diff --git a/tests/QS/regtest-mp2-3/TEST_FILES_RESET b/tests/QS/regtest-mp2-3/TEST_FILES_RESET deleted file mode 100644 index 9cc424b77a..0000000000 --- a/tests/QS/regtest-mp2-3/TEST_FILES_RESET +++ /dev/null @@ -1,6 +0,0 @@ -# Changed default values in WFC_GPW -CH3_GPW.inp -# -H2O-03.inp -# numerics -CH3_GPW.inp diff --git a/tests/QS/regtest-mp2-4/TEST_FILES_RESET b/tests/QS/regtest-mp2-4/TEST_FILES_RESET deleted file mode 100644 index ef235ff38b..0000000000 --- a/tests/QS/regtest-mp2-4/TEST_FILES_RESET +++ /dev/null @@ -1,5 +0,0 @@ -#do not accumulate shift in outer scf preconditioner -H2O_ADMM_MP2.inp -# Changed default values in WFC_GPW -H2O_NO_HFX.inp -H2O_ADMM_MP2.inp diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES_RESET b/tests/QS/regtest-mp2-grad/TEST_FILES_RESET deleted file mode 100644 index 44a3abbfd1..0000000000 --- a/tests/QS/regtest-mp2-grad/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -# Changed default values in WFC_GPW -H2_H2_no_freeHFX.inp -# -H2O_grad_gpw.inp diff --git a/tests/QS/regtest-mp2-lr/TEST_FILES_RESET b/tests/QS/regtest-mp2-lr/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES_RESET b/tests/QS/regtest-mp2-stress/TEST_FILES_RESET deleted file mode 100644 index c057d078af..0000000000 --- a/tests/QS/regtest-mp2-stress/TEST_FILES_RESET +++ /dev/null @@ -1,5 +0,0 @@ -H2_stress_num.inp -# Disable model Hessian for cell_opt -H2O_stress_an.inp -H2_stress_num.inp -CH3_stress_an.inp diff --git a/tests/QS/regtest-negf-fft/TEST_FILES_RESET b/tests/QS/regtest-negf-fft/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-negf/TEST_FILES_RESET b/tests/QS/regtest-negf/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-nmr-1/TEST_FILES_RESET b/tests/QS/regtest-nmr-1/TEST_FILES_RESET deleted file mode 100644 index 4704f132c2..0000000000 --- a/tests/QS/regtest-nmr-1/TEST_FILES_RESET +++ /dev/null @@ -1,536 +0,0 @@ -# Enter input files to reset -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-3.inp -# -H2O-NMR-6.inp -# -H2O-NMR-9.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-3.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# CODATA 2006 -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -# -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -# -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -#NL PP rewrite -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -# New initial guess ATOMIC -H2O-NMR-1.inp -# New initial guess ATOMIC -H2O-NMR-2.inp -# New initial guess ATOMIC -H2O-NMR-3.inp -# New initial guess ATOMIC -H2O-NMR-4.inp -# New initial guess ATOMIC -H2O-NMR-5.inp -# New initial guess ATOMIC -H2O-NMR-6.inp -# New initial guess ATOMIC -H2O-NMR-7.inp -# New initial guess ATOMIC -H2O-NMR-8.inp -# New initial guess ATOMIC -H2O-NMR-9.inp -# New initial guess ATOMIC -H2O-NMR-10.inp -# New initial guess ATOMIC -H2O-NMR-11.inp -# New initial guess ATOMIC -H2O-NMR-12.inp -# -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# FFTW changes -H2O-NMR-1.inp -# -H2O-NMR-1.inp -H2O-NMR-2.inp -H2O-NMR-3.inp -H2O-NMR-4.inp -H2O-NMR-5.inp -H2O-NMR-6.inp -H2O-NMR-7.inp -H2O-NMR-8.inp -H2O-NMR-9.inp -H2O-NMR-10.inp -H2O-NMR-11.inp -H2O-NMR-12.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# speedup projection -H2O-NMR-4.inp -# GAPW rewrite 2nd step -H2O-NMR-4.inp -# new gauge build -H2O-NMR-4.inp -# reduced precision -H2O-NMR-1.inp -# reduced precision -H2O-NMR-2.inp -# reduced precision -H2O-NMR-3.inp -# reduced precision -H2O-NMR-4.inp -# reduced precision -H2O-NMR-5.inp -# reduced precision -H2O-NMR-6.inp -# reduced precision -H2O-NMR-7.inp -# reduced precision -H2O-NMR-8.inp -# reduced precision -H2O-NMR-9.inp -# reduced precision -H2O-NMR-10.inp -# reduced precision -H2O-NMR-11.inp -# reduced precision -H2O-NMR-12.inp -# merged linres and ot preconditioner -H2O-NMR-3.inp -# merged linres and ot preconditioner -H2O-NMR-6.inp -# merged linres and ot preconditioner -H2O-NMR-12.inp -# merged linres and ot preconditioner -H2O-NMR-9.inp -# reduce memory need for chi -H2O-NMR-4.inp -# -H2O-NMR-12.inp -# changed eps to 1e-6 -H2O-NMR-1.inp -# changed eps to 1e-6 -H2O-NMR-2.inp -# changed eps to 1e-6 -H2O-NMR-3.inp -# changed eps to 1e-6 -H2O-NMR-4.inp -# changed eps to 1e-6 -H2O-NMR-5.inp -# changed eps to 1e-6 -H2O-NMR-6.inp -# changed eps to 1e-6 -H2O-NMR-7.inp -# changed eps to 1e-6 -H2O-NMR-8.inp -# changed eps to 1e-6 -H2O-NMR-9.inp -# changed eps to 1e-6 -H2O-NMR-10.inp -# changed eps to 1e-6 -H2O-NMR-11.inp -# changed eps to 1e-6 -H2O-NMR-12.inp -# -H2O-NMR-1.inp -# -H2O-NMR-2.inp -# -H2O-NMR-3.inp -# -H2O-NMR-4.inp -# -H2O-NMR-5.inp -# -H2O-NMR-6.inp -# -H2O-NMR-7.inp -# -H2O-NMR-8.inp -# -H2O-NMR-9.inp -# -H2O-NMR-10.inp -# -H2O-NMR-11.inp -# -H2O-NMR-12.inp -# -H2O-NMR-1.inp -#do not accumulate shift in outer scf preconditioner -H2O-NMR-3.inp -#do not accumulate shift in outer scf preconditioner -H2O-NMR-9.inp -#improvements to full_single inverse -H2O-NMR-3.inp -#improvements to full_single inverse -H2O-NMR-9.inp -#fix for generalized arnoldi ev -H2O-NMR-3.inp -H2O-NMR-9.inp diff --git a/tests/QS/regtest-nmr-2/TEST_FILES_RESET b/tests/QS/regtest-nmr-2/TEST_FILES_RESET deleted file mode 100644 index 6ba21c48bc..0000000000 --- a/tests/QS/regtest-nmr-2/TEST_FILES_RESET +++ /dev/null @@ -1,62 +0,0 @@ -# Enter input files to reset -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# CODATA 2006 -He_nmr_full.inp -# -He_nmr_full.inp -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp - -# unified cube_center -He_nmr_full.inp -# ASPC reset -He_nmr_full.inp -# New initial guess ATOMIC -He_nmr_full.inp -# -He_nmr_full.inp -# FFTW changes -He_nmr_full.inp -# -He_nmr_full.inp -# -He_nmr_full.inp -# Refactoring of qs_core_hamiltonian -He_nmr_full.inp -# reduced precision -He_nmr_full.inp -# changed eps to 1e-6 -He_nmr_full.inp -# -he2_bug_disp.inp diff --git a/tests/QS/regtest-nmr-3/TEST_FILES_RESET b/tests/QS/regtest-nmr-3/TEST_FILES_RESET deleted file mode 100644 index 26649c2cfc..0000000000 --- a/tests/QS/regtest-nmr-3/TEST_FILES_RESET +++ /dev/null @@ -1,119 +0,0 @@ -# Enter input files to reset -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# CODATA 2006 -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -#NL PP rewrite -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -# New initial guess ATOMIC -ch2o-nmr-nics-1.inp -# New initial guess ATOMIC -h2o-nmr-nics-1.inp -# New initial guess ATOMIC -no-gapw-nics.inp -# -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp -no-gapw-nics.inp -# GAPW code rewrite -no-gapw-nics.inp -# replace matmul by dgemm -no-gapw-nics.inp -# -no-gapw-nics.inp -# FFTW changes -no-gapw-nics.inp -# -ch2o-nmr-nics-1.inp -h2o-nmr-nics-1.inp - -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp -# -no-gapw-nics.inp -no-gapw-nics.inp -# GAPW rewrite 2nd step -no-gapw-nics.inp -# Refactoring of qs_core_hamiltonian -no-gapw-nics.inp -# updated all electron integrals -no-gapw-nics.inp -# reduced precision -ch2o-nmr-nics-1.inp -# reduced precision -h2o-nmr-nics-1.inp -# reduced precision -no-gapw-nics.inp -# merged linres and ot preconditioner -no-gapw-nics.inp -# changed eps to 1e-6 -ch2o-nmr-nics-1.inp -# changed eps to 1e-6 -h2o-nmr-nics-1.inp -# -ch2o-nmr-nics-1.inp -# -h2o-nmr-nics-1.inp diff --git a/tests/QS/regtest-nmr-4/TEST_FILES_RESET b/tests/QS/regtest-nmr-4/TEST_FILES_RESET deleted file mode 100644 index b329e2db20..0000000000 --- a/tests/QS/regtest-nmr-4/TEST_FILES_RESET +++ /dev/null @@ -1,396 +0,0 @@ -# Enter input files to reset -he-gapw-1.inp -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -he-gapw-no-soft-1.inp -# -he-gapw-1.inp -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -# -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -he-gapw-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -he-gapw-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# CODATA 2006 -ch4-gapw-1.inp -h2o-gapw-1.inp -he-gapw-1.inp -he-gapw-no-soft-1.inp -o2-gapw-uks-1.inp -# -o2-gapw-uks-1.inp -ch4-gapw-1.inp -h2o-gapw-1.inp -he-gapw-1.inp -he-gapw-no-soft-1.inp -o2-gapw-uks-1.inp -# -ch4-gapw-1.inp -h2o-gapw-1.inp -he-gapw-1.inp -he-gapw-no-soft-1.inp -o2-gapw-uks-1.inp -# -c2h2_list-1.inp -no_list-1.inp -# -c2h2_list-1.inp -# constant rootpi corrected -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -c2h2_list-1.inp -no_list-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -c2h2_list-1.inp -# -no_list-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -c2h2_list-1.inp -# -no_list-1.inp -# -ch4-gapw-1.inp -# unified cube_center -h2o-gapw-1.inp -# unified cube_center -ch4-gapw-1.inp -# unified cube_center -no_list-1.inp -# -he-gapw-1.inp -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -he-gapw-no-soft-1.inp -c2h2_list-1.inp -no_list-1.inp -# -he-gapw-1.inp -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -he-gapw-no-soft-1.inp -c2h2_list-1.inp -no_list-1.inp -# New initial guess ATOMIC -he-gapw-1.inp -# New initial guess ATOMIC -h2o-gapw-1.inp -# New initial guess ATOMIC -ch4-gapw-1.inp -# New initial guess ATOMIC -o2-gapw-uks-1.inp -# New initial guess ATOMIC -he-gapw-no-soft-1.inp -# New initial guess ATOMIC -c2h2_list-1.inp -# New initial guess ATOMIC -no_list-1.inp -# -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -c2h2_list-1.inp -no_list-1.inp -# GAPW code rewrite -h2o-gapw-1.inp -# GAPW code rewrite -ch4-gapw-1.inp -# GAPW code rewrite -o2-gapw-uks-1.inp -# GAPW code rewrite -he-gapw-no-soft-1.inp -# GAPW code rewrite -c2h2_list-1.inp -# GAPW code rewrite -no_list-1.inp -# replace matmul by dgemm -h2o-gapw-1.inp -# replace matmul by dgemm -c2h2_list-1.inp -# -o2-gapw-uks-1.inp -# -no_list-1.inp -# -h2o-gapw-1.inp -ch4-gapw-1.inp -o2-gapw-uks-1.inp -c2h2_list-1.inp -no_list-1.inp -# FFTW changes -h2o-gapw-1.inp -# FFTW changes -o2-gapw-uks-1.inp -# FFTW changes -c2h2_list-1.inp -# FFTW changes -no_list-1.inp -# -o2-gapw-uks-1.inp -ch4-gapw-1.inp -h2o-gapw-1.inp -c2h2_list-1.inp -# -ch4-gapw-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -c2h2_list-1.inp -# -no_list-1.inp -# -h2o-gapw-1.inp -o2-gapw-uks-1.inp -c2h2_list-1.inp -no_list-1.inp -# speedup projection -h2o-gapw-1.inp -# speedup projection -ch4-gapw-1.inp -# speedup projection -o2-gapw-uks-1.inp -# speedup projection -c2h2_list-1.inp -# speedup projection -no_list-1.inp -# GAPW rewrite 2nd step -h2o-gapw-1.inp -# GAPW rewrite 2nd step -o2-gapw-uks-1.inp -# GAPW rewrite 2nd step -c2h2_list-1.inp -# GAPW rewrite 2nd step -no_list-1.inp -# Refactoring of qs_core_hamiltonian -h2o-gapw-1.inp -# Refactoring of qs_core_hamiltonian -o2-gapw-uks-1.inp -# Refactoring of qs_core_hamiltonian -c2h2_list-1.inp -# Refactoring of qs_core_hamiltonian -no_list-1.inp -# updated all electron integrals -h2o-gapw-1.inp -# updated all electron integrals -o2-gapw-uks-1.inp -# updated all electron integrals -c2h2_list-1.inp -# updated all electron integrals -no_list-1.inp -# reduced precision -he-gapw-1.inp -# reduced precision -h2o-gapw-1.inp -# reduced precision -ch4-gapw-1.inp -# reduced precision -o2-gapw-uks-1.inp -# reduced precision -he-gapw-no-soft-1.inp -# reduced precision -c2h2_list-1.inp -# reduced precision -no_list-1.inp -# selected states -o2-gapw-uks-1.inp -# merged linres and ot preconditioner -h2o-gapw-1.inp -# merged linres and ot preconditioner -o2-gapw-uks-1.inp -# merged linres and ot preconditioner -no_list-1.inp -# merged linres and ot preconditioner -h2o-no2-selected-states-1.inp -# merged linres and ot preconditioner -w2_3-selected-states-1.inp -# spherical harmonics reduce mem usage -o2-gapw-uks-1.inp -# spherical harmonics reduce mem usage -c2h2_list-1.inp -# spherical harmonics reduce mem usage -o2-gapw-uks-restart-1.inp -# -no_list-1.inp -#syevd -o2-gapw-uks-1.inp -c2h2_list-1.inp -o2-gapw-uks-restart-1.inp -no_list-1.inp -# reduce memory need for chi -w2_3-selected-states-2.inp -# -he-gapw-no-soft-1.inp -# GAPW memory reduction -o2-gapw-uks-1.inp -no_list-1.inp -o2-gapw-uks-restart-1.inp -# Whittaker function -c2h2_list-1.inp -# FFTW3 now plans to use SSE by default -o2-gapw-uks-1.inp -# FFTW3 now plans to use SSE by default -c2h2_list-1.inp -# FFTW3 now plans to use SSE by default -no_list-1.inp -# FFTW3 now plans to use SSE by default -o2-gapw-uks-restart-1.inp -# slight change in initial guess atomic -o2-gapw-uks-4.inp -# slight change in initial guess atomic -o2-gapw-uks-1.inp -no_list-1.inp -o2-gapw-uks-restart-1.inp -# -no_list-1.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-restart-1.inp -# -o2-gapw-uks-1.inp -o2-gapw-uks-restart-1.inp -# changed eps to 1e-6 -h2o-gapw-1.inp -# changed eps to 1e-6 -ch4-gapw-1.inp -# changed eps to 1e-6 -o2-gapw-uks-1.inp -# changed eps to 1e-6 -c2h2_list-1.inp -# changed eps to 1e-6 -ch4-gapw-restart-1.inp -# changed eps to 1e-6 -o2-gapw-uks-restart-1.inp -# turned on dbcsr_multiply_fm_fm_t -o2-gapw-uks-1.inp -# turned on dbcsr_multiply_fm_fm_t -o2-gapw-uks-restart-1.inp -# more to reset -c2h2_list-1.inp -# fm to dbcsr -o2-gapw-uks-1.inp -# fm to dbcsr -o2-gapw-uks-restart-1.inp -# atomic code: unrestricted calculations -o2-gapw-uks-1.inp -# atomic code: unrestricted calculations -o2-gapw-uks-restart-1.inp -# numerics -no_list-1.inp -# Numerics differences due to different distribution -c2h2_list-1.inp -# Numerics introduced by major QS refactoring -c2h2_list-1.inp -# reset after merge of qs refactoring branch merge -o2-gapw-uks-1.inp -# reset after merge of qs refactoring branch merge -no_list-1.inp -# reset after merge of qs refactoring branch merge -o2-gapw-uks-restart-1.inp -# -h2o-gapw-1.inp -# -ch4-gapw-1.inp -# -o2-gapw-uks-1.inp -# -c2h2_list-1.inp -# -h2o-no2-selected-states-1.inp -# -h2o-no2-selected-states-2.inp -# -w2_3-selected-states-1.inp -# -w2_3-selected-states-2.inp -# -ch4-gapw-restart-1.inp -# -o2-gapw-uks-restart-1.inp -# reset numerics -c2h2_list-1.inp -# more numerics -o2-gapw-uks-1.inp -o2-gapw-uks-restart-1.inp -# -o2-gapw-uks-1.inp -# -no_list-1.inp -# -o2-gapw-uks-restart-1.inp -# -c2h2_list-1.inp -#do not accumulate shift in outer scf preconditioner -h2o-no2-selected-states-1.inp -#improvements to full_single inverse -h2o-no2-selected-states-1.inp -new defaults for preconditioner -h2o-no2-selected-states-1.inp -#fix for generalized arnoldi ev -h2o-no2-selected-states-1.inp -# -no_list-1.inp -# -no_list-1.inp -# -h2o-no2-selected-states-1.inp -# -h2o-no2-selected-states-2.inp diff --git a/tests/QS/regtest-nmr-5/TEST_FILES_RESET b/tests/QS/regtest-nmr-5/TEST_FILES_RESET deleted file mode 100644 index 50ad5f9b6d..0000000000 --- a/tests/QS/regtest-nmr-5/TEST_FILES_RESET +++ /dev/null @@ -1,441 +0,0 @@ -# Enter input files to reset -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# CODATA 2006 -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -# constant rootpi corrected -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-2.inp -# -h2o-gapw-3.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-2.inp -# -o2-gapw-uks-3.inp -# unified cube_center -h2o-gapw-1.inp -# unified cube_center -h2o-gapw-2.inp -# unified cube_center -h2o-gapw-3.inp -# -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -# -h2o-gapw-1.inp -h2o-gapw-2.inp -h2o-gapw-3.inp -h2o-gapw-4.inp -o2-gapw-uks-1.inp -o2-gapw-uks-2.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# ASPC reset -h2o-gapw-4.inp -# New initial guess ATOMIC -h2o-gapw-1.inp -# New initial guess ATOMIC -h2o-gapw-3.inp -# New initial guess ATOMIC -h2o-gapw-4.inp -# New initial guess ATOMIC -o2-gapw-uks-1.inp -# New initial guess ATOMIC -o2-gapw-uks-3.inp -# New initial guess ATOMIC -o2-gapw-uks-4.inp -# -h2o-gapw-1.inp -h2o-gapw-3.inp -h2o-gapw-4.inp -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# GAPW code rewrite -h2o-gapw-1.inp -# GAPW code rewrite -h2o-gapw-3.inp -# GAPW code rewrite -h2o-gapw-4.inp -# GAPW code rewrite -o2-gapw-uks-1.inp -# GAPW code rewrite -o2-gapw-uks-3.inp -# GAPW code rewrite -o2-gapw-uks-4.inp -# replace matmul by dgemm -h2o-gapw-1.inp -# replace matmul by dgemm -h2o-gapw-3.inp -# -h2o-gapw-4.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-3.inp -# -o2-gapw-uks-4.inp -# -h2o-gapw-1.inp -h2o-gapw-3.inp -h2o-gapw-4.inp -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# FFTW changes -h2o-gapw-1.inp -# FFTW changes -h2o-gapw-3.inp -# FFTW changes -o2-gapw-uks-1.inp -# FFTW changes -o2-gapw-uks-3.inp -# FFTW changes -o2-gapw-uks-4.inp -# -h2o-gapw-1.inp -h2o-gapw-3.inp -h2o-gapw-4.inp -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# -h2o-gapw-4.inp -# -h2o-gapw-1.inp -# -h2o-gapw-3.inp -# -h2o-gapw-4.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-3.inp -# -o2-gapw-uks-4.inp -# -h2o-gapw-1.inp -h2o-gapw-3.inp -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# speedup projection -h2o-gapw-1.inp -# speedup projection -h2o-gapw-3.inp -# speedup projection -h2o-gapw-4.inp -# speedup projection -o2-gapw-uks-1.inp -# GAPW rewrite 2nd step -h2o-gapw-1.inp -# GAPW rewrite 2nd step -h2o-gapw-3.inp -# GAPW rewrite 2nd step -h2o-gapw-4.inp -# GAPW rewrite 2nd step -o2-gapw-uks-1.inp -# GAPW rewrite 2nd step -o2-gapw-uks-3.inp -# GAPW rewrite 2nd step -o2-gapw-uks-4.inp -# Refactoring of qs_core_hamiltonian -h2o-gapw-1.inp -# Refactoring of qs_core_hamiltonian -h2o-gapw-3.inp -# Refactoring of qs_core_hamiltonian -o2-gapw-uks-1.inp -# Refactoring of qs_core_hamiltonian -o2-gapw-uks-3.inp -# Refactoring of qs_core_hamiltonian -o2-gapw-uks-4.inp -h2o-gapw-4.inp -# updated all electron integrals -h2o-gapw-1.inp -# updated all electron integrals -h2o-gapw-3.inp -# updated all electron integrals -h2o-gapw-4.inp -# updated all electron integrals -o2-gapw-uks-1.inp -# updated all electron integrals -o2-gapw-uks-3.inp -# updated all electron integrals -o2-gapw-uks-4.inp -# reduced precision -h2o-gapw-1.inp -# reduced precision -h2o-gapw-3.inp -# reduced precision -h2o-gapw-4.inp -# reduced precision -o2-gapw-uks-1.inp -# reduced precision -o2-gapw-uks-3.inp -# reduced precision -o2-gapw-uks-4.inp -# selected states -o2-gapw-uks-1.inp -# selected states -o2-gapw-uks-3.inp -# selected states -o2-gapw-uks-4.inp -# merged linres and ot preconditioner -h2o-gapw-1.inp -# merged linres and ot preconditioner -h2o-gapw-3.inp -# merged linres and ot preconditioner -h2o-gapw-4.inp -# merged linres and ot preconditioner -o2-gapw-uks-1.inp -# merged linres and ot preconditioner -o2-gapw-uks-3.inp -# spherical harmonics reduce mem usage -o2-gapw-uks-1.inp -# spherical harmonics reduce mem usage -o2-gapw-uks-3.inp -# spherical harmonics reduce mem usage -o2-gapw-uks-4.inp -# syevd -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# GAPW memory reduction -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# FFTW3 now plans to use SSE by default -o2-gapw-uks-1.inp -# FFTW3 now plans to use SSE by default -o2-gapw-uks-3.inp -# slight change in initial guess atomic -no_list-1.inp -# slight change in initial guess atomic -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -# -o2-gapw-uks-4.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-3.inp -# -o2-gapw-uks-4.inp -# -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -# changed eps to 1e-6 -h2o-gapw-1.inp -# changed eps to 1e-6 -h2o-gapw-3.inp -# changed eps to 1e-6 -h2o-gapw-4.inp -# changed eps to 1e-6 -o2-gapw-uks-1.inp -# changed eps to 1e-6 -o2-gapw-uks-3.inp -# changed eps to 1e-6 -o2-gapw-uks-4.inp -# turned on dbcsr_multiply_fm_fm_t -o2-gapw-uks-1.inp -# turned on dbcsr_multiply_fm_fm_t -o2-gapw-uks-3.inp -# turned on dbcsr_multiply_fm_fm_t -o2-gapw-uks-4.inp -# fm to dbcsr -o2-gapw-uks-1.inp -# fm to dbcsr -o2-gapw-uks-3.inp -# fm to dbcsr -o2-gapw-uks-4.inp -# atomic code: unrestricted calculations -o2-gapw-uks-1.inp -# atomic code: unrestricted calculations -o2-gapw-uks-3.inp -# atomic code: unrestricted calculations -o2-gapw-uks-4.inp -# Numerics introduced by major QS refactoring -o2-gapw-uks-4.inp -# reset after merge of qs refactoring branch merge -o2-gapw-uks-1.inp -# reset after merge of qs refactoring branch merge -o2-gapw-uks-3.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# -h2o-gapw-1.inp -# -h2o-gapw-3.inp -# -h2o-gapw-4.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-4.inp -# -o2-gapw-uks-3.inp -# more numerics -o2-gapw-uks-1.inp -o2-gapw-uks-3.inp -o2-gapw-uks-4.inp -# -o2-gapw-uks-1.inp -# -o2-gapw-uks-3.inp -# -o2-gapw-uks-4.inp diff --git a/tests/QS/regtest-nmr-6/TEST_FILES_RESET b/tests/QS/regtest-nmr-6/TEST_FILES_RESET deleted file mode 100644 index 2fc96fb16e..0000000000 --- a/tests/QS/regtest-nmr-6/TEST_FILES_RESET +++ /dev/null @@ -1,824 +0,0 @@ -# Enter input files to reset -# -ch4-gapw-gpw-1.inp -# -no-gapw-gpw-1.inp -# eps0 -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -# eps0 removed -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -# constant rootpi corrected -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -h2-gapw-1.inp -# -ch4-gapw-1.inp -# -ch4-gapw-2.inp -# -ch4-gapw-3.inp -# -ch4-gapw-4.inp -# -no-gapw-1.inp -# -no-gapw-2.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -ch4-gapw-1-distributed.inp -# -ch4-gapw-1-replicated.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -w2_qmmm-1.inp -# -w2_qmmm-2.inp -# -w2_qmmm-3.inp -# -ch4-gapw-gpw-1.inp -# -no-gapw-gpw-1.inp -# -ch4-gapw-1.inp -# -ch4-gapw-2.inp -# -ch4-gapw-3.inp -# -ch4-gapw-4.inp -# -no-gapw-1.inp -# -no-gapw-2.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -ch4-gapw-1-distributed.inp -# -ch4-gapw-1-replicated.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -w2_qmmm-1.inp -# -w2_qmmm-2.inp -# -w2_qmmm-3.inp -# -ch4-gapw-gpw-1.inp -# -no-gapw-gpw-1.inp -# bug fix for not paw atoms -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -h2-gapw-1.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -# -ch4-gapw-1-distributed.inp -ch4-gapw-1-distributed.inp -# -no-gapw-gpw-1.inp -# more numerics ppnl -ch4-gapw-gpw-1.inp -# unified cube_center -ch4-gapw-1.inp -# unified cube_center -ch4-gapw-2.inp -# unified cube_center -ch4-gapw-3.inp -# unified cube_center -ch4-gapw-4.inp -# unified cube_center -no-gapw-1.inp -# unified cube_center -no-gapw-2.inp -# unified cube_center -no-gapw-3.inp -# unified cube_center -no-gapw-4.inp -# unified cube_center -ch4-gapw-1-distributed.inp -# unified cube_center -ch4-gapw-1-replicated.inp -# unified cube_center -no-gapw-1-distributed.inp -# unified cube_center -no-gapw-1-replicated.inp -# numerics -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -# -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -# -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -# ASPC reset -w2_qmmm-1.inp -# ASPC reset -w2_qmmm-2.inp -# ASPC reset -w2_qmmm-3.inp -#NL PP rewrite -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -# New initial guess ATOMIC -ch4-gapw-1.inp -# New initial guess ATOMIC -ch4-gapw-2.inp -# New initial guess ATOMIC -ch4-gapw-3.inp -# New initial guess ATOMIC -ch4-gapw-4.inp -# New initial guess ATOMIC -ch4-gapw-5.inp -# New initial guess ATOMIC -no-gapw-1.inp -# New initial guess ATOMIC -no-gapw-2.inp -# New initial guess ATOMIC -no-gapw-3.inp -# New initial guess ATOMIC -no-gapw-4.inp -# New initial guess ATOMIC -no-gapw-5.inp -# New initial guess ATOMIC -ch4-gapw-1-distributed.inp -# New initial guess ATOMIC -ch4-gapw-1-replicated.inp -# New initial guess ATOMIC -no-gapw-1-distributed.inp -# New initial guess ATOMIC -no-gapw-1-replicated.inp -# New initial guess ATOMIC -w2_qmmm-1.inp -# New initial guess ATOMIC -w2_qmmm-2.inp -# New initial guess ATOMIC -w2_qmmm-3.inp -# New initial guess ATOMIC -ch4-gapw-gpw-1.inp -# New initial guess ATOMIC -no-gapw-gpw-1.inp -# New initial guess ATOMIC -h2-gapw-1.inp -# New initial guess ATOMIC -ch3m-gapw-1.inp -# New initial guess ATOMIC -ch3p-gapw-1.inp -# -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -ch4-gapw-5.inp -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-5.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -h2-gapw-1.inp -ch3m-gapw-1.inp -ch3p-gapw-1.inp -# GAPW code rewrite -ch4-gapw-1.inp -# GAPW code rewrite -ch4-gapw-2.inp -# GAPW code rewrite -ch4-gapw-3.inp -# GAPW code rewrite -ch4-gapw-4.inp -# GAPW code rewrite -ch4-gapw-5.inp -# GAPW code rewrite -no-gapw-1.inp -# GAPW code rewrite -no-gapw-2.inp -# GAPW code rewrite -no-gapw-3.inp -# GAPW code rewrite -no-gapw-4.inp -# GAPW code rewrite -no-gapw-5.inp -# GAPW code rewrite -ch4-gapw-1-distributed.inp -# GAPW code rewrite -ch4-gapw-1-replicated.inp -# GAPW code rewrite -no-gapw-1-distributed.inp -# GAPW code rewrite -no-gapw-1-replicated.inp -# GAPW code rewrite -w2_qmmm-1.inp -# GAPW code rewrite -w2_qmmm-2.inp -# GAPW code rewrite -w2_qmmm-3.inp -# GAPW code rewrite -ch4-gapw-gpw-1.inp -# GAPW code rewrite -no-gapw-gpw-1.inp -# GAPW code rewrite -ch3m-gapw-1.inp -# GAPW code rewrite -ch3p-gapw-1.inp -# replace matmul by dgemm -no-gapw-5.inp -# replace matmul by dgemm -w2_qmmm-1.inp -# replace matmul by dgemm -w2_qmmm-2.inp -# replace matmul by dgemm -w2_qmmm-3.inp -# -ch4-gapw-5.inp -# -no-gapw-1.inp -# -no-gapw-2.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -no-gapw-gpw-1.inp -# -ch3p-gapw-1.inp -# -ch4-gapw-1.inp -ch4-gapw-2.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -ch4-gapw-5.inp -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-5.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -ch4-gapw-gpw-1.inp -no-gapw-gpw-1.inp -ch3m-gapw-1.inp -ch3p-gapw-1.inp -# FFTW changes -no-gapw-1.inp -# FFTW changes -no-gapw-2.inp -# FFTW changes -no-gapw-3.inp -# FFTW changes -no-gapw-4.inp -# FFTW changes -no-gapw-5.inp -# FFTW changes -no-gapw-1-distributed.inp -# FFTW changes -no-gapw-1-replicated.inp -# FFTW changes -w2_qmmm-1.inp -# FFTW changes -w2_qmmm-2.inp -# FFTW changes -w2_qmmm-3.inp -# FFTW changes -no-gapw-gpw-1.inp -# FFTW changes -h2-gapw-1.inp -# -ch4-gapw-1.inp -ch4-gapw-3.inp -ch4-gapw-4.inp -no-gapw-4.inp -ch4-gapw-1-distributed.inp -ch4-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -# -ch4-gapw-1.inp -# -ch4-gapw-3.inp -# -ch4-gapw-4.inp -# -ch4-gapw-1-distributed.inp -# -ch4-gapw-1-replicated.inp -# -ch4-gapw-1.inp -# -ch4-gapw-3.inp -# -ch4-gapw-4.inp -# -no-gapw-1.inp -# -no-gapw-2.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -no-gapw-5.inp -# -ch4-gapw-1-distributed.inp -# -ch4-gapw-1-replicated.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -w2_qmmm-1.inp -# -w2_qmmm-2.inp -# -w2_qmmm-3.inp -# -no-gapw-gpw-1.inp -# -h2-gapw-1.inp -# -no-gapw-1.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-5.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -no-gapw-gpw-1.inp -ch3m-gapw-1.inp -# speedup projection -ch4-gapw-1.inp -# speedup projection -ch4-gapw-2.inp -# speedup projection -ch4-gapw-3.inp -# speedup projection -ch4-gapw-4.inp -# speedup projection -no-gapw-1.inp -# speedup projection -no-gapw-2.inp -# speedup projection -no-gapw-3.inp -# speedup projection -no-gapw-4.inp -# speedup projection -ch4-gapw-1-distributed.inp -# speedup projection -ch4-gapw-1-replicated.inp -# speedup projection -no-gapw-1-distributed.inp -# speedup projection -no-gapw-1-replicated.inp -# speedup projection -w2_qmmm-1.inp -# speedup projection -w2_qmmm-2.inp -# speedup projection -w2_qmmm-3.inp -# speedup projection -ch4-gapw-gpw-1.inp -# speedup projection -no-gapw-gpw-1.inp -# GAPW rewrite 2nd step -ch4-gapw-5.inp -# GAPW rewrite 2nd step -no-gapw-1.inp -# GAPW rewrite 2nd step -no-gapw-2.inp -# GAPW rewrite 2nd step -no-gapw-3.inp -# GAPW rewrite 2nd step -no-gapw-4.inp -# GAPW rewrite 2nd step -no-gapw-5.inp -# GAPW rewrite 2nd step -no-gapw-1-distributed.inp -# GAPW rewrite 2nd step -no-gapw-1-replicated.inp -# GAPW rewrite 2nd step -w2_qmmm-1.inp -# GAPW rewrite 2nd step -w2_qmmm-2.inp -# GAPW rewrite 2nd step -w2_qmmm-3.inp -# GAPW rewrite 2nd step -no-gapw-gpw-1.inp -# GAPW rewrite 2nd step -ch3m-gapw-1.inp -# more numerics -h2-gapw-1.inp -# Refactoring of qs_core_hamiltonian -no-gapw-1.inp -# Refactoring of qs_core_hamiltonian -no-gapw-2.inp -# Refactoring of qs_core_hamiltonian -no-gapw-3.inp -# Refactoring of qs_core_hamiltonian -no-gapw-4.inp -# Refactoring of qs_core_hamiltonian -no-gapw-5.inp -# Refactoring of qs_core_hamiltonian -no-gapw-1-distributed.inp -# Refactoring of qs_core_hamiltonian -no-gapw-1-replicated.inp -# Refactoring of qs_core_hamiltonian -w2_qmmm-1.inp -# Refactoring of qs_core_hamiltonian -w2_qmmm-2.inp -# Refactoring of qs_core_hamiltonian -w2_qmmm-3.inp -# Refactoring of qs_core_hamiltonian -no-gapw-gpw-1.inp -# Refactoring of qs_core_hamiltonian -h2-gapw-1.inp -ch3p-gapw-1.inp -# more numerics -ch3m-gapw-1.inp -ch4-gapw-1-distributed.inp -# updated all electron integrals -no-gapw-1.inp -# updated all electron integrals -no-gapw-2.inp -# updated all electron integrals -no-gapw-3.inp -# updated all electron integrals -no-gapw-4.inp -# updated all electron integrals -no-gapw-5.inp -# updated all electron integrals -no-gapw-1-distributed.inp -# updated all electron integrals -no-gapw-1-replicated.inp -# updated all electron integrals -w2_qmmm-1.inp -# updated all electron integrals -w2_qmmm-2.inp -# updated all electron integrals -w2_qmmm-3.inp -# updated all electron integrals -no-gapw-gpw-1.inp -ch4-gapw-gpw-1.inp -# numerics -ch3p-gapw-1.inp -h2-gapw-1.inp -# reduced precision -ch4-gapw-1.inp -# reduced precision -ch4-gapw-2.inp -# reduced precision -ch4-gapw-3.inp -# reduced precision -ch4-gapw-4.inp -# reduced precision -ch4-gapw-5.inp -# reduced precision -no-gapw-1.inp -# reduced precision -no-gapw-2.inp -# reduced precision -no-gapw-3.inp -# reduced precision -no-gapw-4.inp -# reduced precision -no-gapw-5.inp -# reduced precision -ch4-gapw-1-distributed.inp -# reduced precision -ch4-gapw-1-replicated.inp -# reduced precision -no-gapw-1-distributed.inp -# reduced precision -no-gapw-1-replicated.inp -# reduced precision -w2_qmmm-1.inp -# reduced precision -w2_qmmm-2.inp -# reduced precision -w2_qmmm-3.inp -# reduced precision -ch4-gapw-gpw-1.inp -# reduced precision -no-gapw-gpw-1.inp -# reduced precision -h2-gapw-1.inp -# reduced precision -ch3m-gapw-1.inp -# reduced precision -ch3p-gapw-1.inp -# selected states -no-gapw-4.inp -# merged linres and ot preconditioner -no-gapw-1.inp -# merged linres and ot preconditioner -no-gapw-2.inp -# merged linres and ot preconditioner -no-gapw-3.inp -# merged linres and ot preconditioner -no-gapw-4.inp -# merged linres and ot preconditioner -no-gapw-5.inp -# merged linres and ot preconditioner -no-gapw-1-distributed.inp -# merged linres and ot preconditioner -no-gapw-1-replicated.inp -# merged linres and ot preconditioner -w2_qmmm-1.inp -# merged linres and ot preconditioner -w2_qmmm-2.inp -# merged linres and ot preconditioner -w2_qmmm-3.inp -# merged linres and ot preconditioner -no-gapw-gpw-1.inp -# -no-gapw-gpw-1.inp -# -no-gapw-1-distributed.inp -no-gapw-1.inp -no-gapw-1-replicated.inp -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -# syevd -no-gapw-2.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-1.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -no-gapw-gpw-1.inp -# reduce memory need for chi -ch4-gapw-2.inp -# reduce memory need for chi -ch4-gapw-5.inp -# reduce memory need for chi -w2_qmmm-3.inp -# reduce memory need for chi -ch4-gapw-gpw-1.inp -# reduce memory need for chi -no-gapw-gpw-1.inp -# reduce memory need for chi -h2-gapw-1.inp -# reduce memory need for chi -ch3m-gapw-1.inp -# reduce memory need for chi -ch3p-gapw-1.inp -# bug fix self-interaction with periodic images -w2_qmmm-1.inp -w2_qmmm-2.inp -w2_qmmm-3.inp -# GAPW memory reduction -no-gapw-1.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp - -# FFTW3 now plans to use SSE by default -no-gapw-1.inp -# FFTW3 now plans to use SSE by default -no-gapw-2.inp -# FFTW3 now plans to use SSE by default -no-gapw-3.inp -# FFTW3 now plans to use SSE by default -no-gapw-4.inp -# FFTW3 now plans to use SSE by default -no-gapw-1-distributed.inp -# FFTW3 now plans to use SSE by default -no-gapw-1-replicated.inp -# FFTW3 now plans to use SSE by default -no-gapw-gpw-1.inp -# slight change in initial guess ATOMIC -no-gapw-1.inp -no-gapw-3.inp -no-gapw-4.inp -no-gapw-1-replicated.inp -no-gapw-gpw-1.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -no-gapw-gpw-1.inp -# -no-gapw-1-distributed.inp -# changed eps to 1e-6 -ch4-gapw-1.inp -# changed eps to 1e-6 -ch4-gapw-2.inp -# changed eps to 1e-6 -ch4-gapw-3.inp -# changed eps to 1e-6 -ch4-gapw-4.inp -# changed eps to 1e-6 -ch4-gapw-5.inp -# changed eps to 1e-6 -no-gapw-3.inp -# changed eps to 1e-6 -no-gapw-4.inp -# changed eps to 1e-6 -ch4-gapw-1-distributed.inp -# changed eps to 1e-6 -ch4-gapw-1-replicated.inp -# changed eps to 1e-6 -w2_qmmm-1.inp -# changed eps to 1e-6 -w2_qmmm-2.inp -# changed eps to 1e-6 -w2_qmmm-3.inp -# changed eps to 1e-6 -ch3m-gapw-1.inp -# changed eps to 1e-6 -ch3p-gapw-1.inp -# turned on dbcsr_multiply_fm_fm_t -no-gapw-gpw-1.inp -# fm to dbcsr -no-gapw-1-distributed.inp -# fm to dbcsr -no-gapw-gpw-1.inp -# numerics -no-gapw-1-distributed.inp -no-gapw-1.inp -no-gapw-1-replicated.inp -no-gapw-3.inp -no-gapw-4.inp -# analytic electrostatic in Fist -no-gapw-gpw-1.inp -# Numerics differences due to different distribution -no-gapw-1-distributed.inp -# reset few regs w.r.t. several different compilers -no-gapw-2.inp -# more numerics -no-gapw-gpw-1.inp -# reset after merge of qs refactoring branch merge -no-gapw-1.inp -# reset after merge of qs refactoring branch merge -no-gapw-3.inp -# reset after merge of qs refactoring branch merge -no-gapw-4.inp -# reset after merge of qs refactoring branch merge -no-gapw-1-replicated.inp -# -ch4-gapw-1.inp -# -ch4-gapw-2.inp -# -ch4-gapw-3.inp -# -ch4-gapw-4.inp -# -ch4-gapw-5.inp -# -ch4-gapw-1-distributed.inp -# -ch4-gapw-1-replicated.inp -# -w2_qmmm-1.inp -# -w2_qmmm-2.inp -# -w2_qmmm-3.inp -# -ch4-gapw-gpw-1.inp -# -h2-gapw-1.inp -# -ch3m-gapw-1.inp -# -ch3p-gapw-1.inp -# reset numerics -no-gapw-1-distributed.inp -# -no-gapw-1.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -no-gapw-1-replicated.inp -# -no-gapw-gpw-1.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1.inp -no-gapw-1-distributed.inp -no-gapw-1-replicated.inp -# -no-gapw-4.inp -# -no-gapw-1.inp -# -no-gapw-2.inp -# -no-gapw-3.inp -# -no-gapw-4.inp -# -no-gapw-1-distributed.inp -# -no-gapw-1-replicated.inp -# -no-gapw-gpw-1.inp -# -no-gapw-1.inp -# -no-gapw-4.inp diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES_RESET b/tests/QS/regtest-nmr-uks-1/TEST_FILES_RESET deleted file mode 100644 index 90cb14508a..0000000000 --- a/tests/QS/regtest-nmr-uks-1/TEST_FILES_RESET +++ /dev/null @@ -1,744 +0,0 @@ -# Enter input files to reset -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# numerics after the bug fix for the distributed non-orthorombic grids -O2-UKS-NMR-12.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# CODATA 2006 -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -#NL PP rewrite -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -# New initial guess ATOMIC -O2-UKS-NMR-1.inp -# New initial guess ATOMIC -O2-UKS-NMR-2.inp -# New initial guess ATOMIC -O2-UKS-NMR-3.inp -# New initial guess ATOMIC -O2-UKS-NMR-4.inp -# New initial guess ATOMIC -O2-UKS-NMR-5.inp -# New initial guess ATOMIC -O2-UKS-NMR-6.inp -# New initial guess ATOMIC -O2-UKS-NMR-7.inp -# New initial guess ATOMIC -O2-UKS-NMR-8.inp -# New initial guess ATOMIC -O2-UKS-NMR-9.inp -# New initial guess ATOMIC -O2-UKS-NMR-10.inp -# New initial guess ATOMIC -O2-UKS-NMR-11.inp -# New initial guess ATOMIC -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# FFTW changes -O2-UKS-NMR-1.inp -# FFTW changes -O2-UKS-NMR-2.inp -# FFTW changes -O2-UKS-NMR-3.inp -# FFTW changes -O2-UKS-NMR-4.inp -# FFTW changes -O2-UKS-NMR-5.inp -# FFTW changes -O2-UKS-NMR-6.inp -# FFTW changes -O2-UKS-NMR-7.inp -# FFTW changes -O2-UKS-NMR-8.inp -# FFTW changes -O2-UKS-NMR-9.inp -# FFTW changes -O2-UKS-NMR-10.inp -# FFTW changes -O2-UKS-NMR-11.inp -# FFTW changes -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-1.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-2.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-3.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-4.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-5.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-6.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-7.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-8.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-9.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-10.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-11.inp -# Refactoring of qs_core_hamiltonian -O2-UKS-NMR-12.inp -# new gauge build -O2-UKS-NMR-4.inp -# reduced precision -O2-UKS-NMR-1.inp -# reduced precision -O2-UKS-NMR-2.inp -# reduced precision -O2-UKS-NMR-3.inp -# reduced precision -O2-UKS-NMR-4.inp -# reduced precision -O2-UKS-NMR-5.inp -# reduced precision -O2-UKS-NMR-6.inp -# reduced precision -O2-UKS-NMR-7.inp -# reduced precision -O2-UKS-NMR-8.inp -# reduced precision -O2-UKS-NMR-9.inp -# reduced precision -O2-UKS-NMR-10.inp -# reduced precision -O2-UKS-NMR-11.inp -# reduced precision -O2-UKS-NMR-12.inp -# selected states -O2-UKS-NMR-2.inp -# selected states -O2-UKS-NMR-5.inp -# selected states -O2-UKS-NMR-8.inp -# selected states -O2-UKS-NMR-11.inp -# merged linres and ot preconditioner -O2-UKS-NMR-4.inp -# merged linres and ot preconditioner -O2-UKS-NMR-6.inp -# merged linres and ot preconditioner -O2-UKS-NMR-7.inp -# merged linres and ot preconditioner -O2-UKS-NMR-10.inp -# merged linres and ot preconditioner -O2-UKS-NMR-12.inp -# merged linres and ot preconditioner -O2-UKS-NMR-3.inp -# speedup changes for core_ppl -O2-UKS-NMR-1.inp -# speedup changes for core_ppl -O2-UKS-NMR-2.inp -# speedup changes for core_ppl -O2-UKS-NMR-3.inp -# speedup changes for core_ppl -O2-UKS-NMR-4.inp -# speedup changes for core_ppl -O2-UKS-NMR-5.inp -# speedup changes for core_ppl -O2-UKS-NMR-6.inp -# speedup changes for core_ppl -O2-UKS-NMR-7.inp -# speedup changes for core_ppl -O2-UKS-NMR-8.inp -# speedup changes for core_ppl -O2-UKS-NMR-9.inp -# speedup changes for core_ppl -O2-UKS-NMR-10.inp -# speedup changes for core_ppl -O2-UKS-NMR-11.inp -# speedup changes for core_ppl -O2-UKS-NMR-12.inp -# -# syevd -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-8.inp -O2-UKS-NMR-9.inp -O2-UKS-NMR-10.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-12.inp -# reduce memory need for chi -O2-UKS-NMR-4.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-1.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-2.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-3.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-4.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-5.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-6.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-7.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-8.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-9.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-10.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-11.inp -# FFTW3 now plans to use SSE by default -O2-UKS-NMR-12.inp -# slight change in atomic guess -O2-UKS-NMR-8.inp -O2-UKS-NMR-7.inp -O2-UKS-NMR-5.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-11.inp -O2-UKS-NMR-10.inp -O2-UKS-NMR-1.inp -O2-UKS-NMR-4.inp -O2-UKS-NMR-9.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-3.inp -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# changed eps to 1e-6 -O2-UKS-NMR-1.inp -# changed eps to 1e-6 -O2-UKS-NMR-2.inp -# changed eps to 1e-6 -O2-UKS-NMR-3.inp -# changed eps to 1e-6 -O2-UKS-NMR-4.inp -# changed eps to 1e-6 -O2-UKS-NMR-5.inp -# changed eps to 1e-6 -O2-UKS-NMR-6.inp -# changed eps to 1e-6 -O2-UKS-NMR-7.inp -# changed eps to 1e-6 -O2-UKS-NMR-8.inp -# changed eps to 1e-6 -O2-UKS-NMR-9.inp -# changed eps to 1e-6 -O2-UKS-NMR-10.inp -# changed eps to 1e-6 -O2-UKS-NMR-11.inp -# changed eps to 1e-6 -O2-UKS-NMR-12.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-1.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-2.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-3.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-5.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-6.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-7.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-8.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-9.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-10.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-11.inp -# turned on dbcsr_multiply_fm_fm_t -O2-UKS-NMR-12.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-2.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-4.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-5.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-6.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-8.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-11.inp -# atomic code: unrestricted calculations -O2-UKS-NMR-12.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-1.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-2.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-3.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-5.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-6.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-7.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-8.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-9.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-10.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-11.inp -# Numerics introduced by major QS refactoring -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-4.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -# -O2-UKS-NMR-2.inp -# -O2-UKS-NMR-3.inp -# -O2-UKS-NMR-5.inp -# -O2-UKS-NMR-6.inp -# -O2-UKS-NMR-7.inp -# -O2-UKS-NMR-8.inp -# -O2-UKS-NMR-9.inp -# -O2-UKS-NMR-10.inp -# -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-12.inp -# -O2-UKS-NMR-1.inp -O2-UKS-NMR-2.inp -O2-UKS-NMR-6.inp -O2-UKS-NMR-11.inp -# -O2-UKS-NMR-6.inp -O2-UKS-NMR-8.inp diff --git a/tests/QS/regtest-nonortho/TEST_FILES_RESET b/tests/QS/regtest-nonortho/TEST_FILES_RESET deleted file mode 100644 index 3046e36b32..0000000000 --- a/tests/QS/regtest-nonortho/TEST_FILES_RESET +++ /dev/null @@ -1,208 +0,0 @@ -graphite2.inp -graphite.inp -# -graphite.inp -# -graphite2.inp -# -graphite2.inp -graphite.inp -# -graphite2.inp -graphite.inp -# -graphite.inp -# -graphite2.inp -# changing non ortho routines -graphite.inp -graphite2.inp -graphite3.inp -# changing non ortho routines -graphite.inp -graphite2.inp -graphite3.inp -# CODATA 2006 -graphite.inp -graphite2.inp -graphite3.inp -# -graphite.inp -# -graphite2.inp -# -graphite3.inp -# -graphite-lumo.inp -# more numerics NAG compiler -graphite2.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -graphite2.inp -graphite3.inp -graphite.inp -graphite3.inp -# temporarily switch back to the other generalised collocate -graphite.inp -# temporarily switch back to the other generalised collocate -graphite2.inp -# temporarily switch back to the other generalised collocate -graphite3.inp -# more numerics ppnl -graphite2.inp -graphite3.inp -graphite.inp -# -graphite2.inp -graphite3.inp -graphite.inp -# numerics -graphite2.inp -graphite3.inp -graphite.inp -#NL PP rewrite -graphite2.inp -graphite3.inp -graphite.inp -graphite-lumo.inp -# New initial guess ATOMIC -graphite.inp -# New initial guess ATOMIC -graphite2.inp -# New initial guess ATOMIC -graphite3.inp -# New initial guess ATOMIC -graphite-lumo.inp -# FFTW changes -graphite.inp -# FFTW changes -graphite2.inp -# FFTW changes -graphite3.inp -# reset for FFT patch -graphite.inp -# reset for FFT patch -graphite2.inp -# reset for FFT patch -graphite3.inp -# -graphite.inp -# -graphite2.inp -# -graphite3.inp -# Refactoring of qs_core_hamiltonian -graphite2.inp -# speedup changes for core_ppl -graphite.inp -# speedup changes for core_ppl -graphite2.inp -# speedup changes for core_ppl -graphite3.inp -# bug fix: symmetric stress tensor -graphite2.inp -# FFTW3 now plans to use SSE by default -graphite.inp -# FFTW3 now plans to use SSE by default -graphite2.inp -# FFTW3 now plans to use SSE by default -graphite3.inp -# -graphite.inp -# -graphite2.inp -# -graphite3.inp -# -graphite.inp -# -graphite2.inp -# -graphite3.inp -# Numerics changes due to different distributions -graphite.inp -# Numerics changes due to different distributions -graphite2.inp -# Numerics changes due to different distributions -graphite3.inp -# turned on dbcsr_multiply_fm_fm_t -graphite.inp -# turned on dbcsr_multiply_fm_fm_t -graphite2.inp -# turned on dbcsr_multiply_fm_fm_t -graphite3.inp -# fm to dbcsr -graphite.inp -# fm to dbcsr -graphite2.inp -# fm to dbcsr -graphite3.inp -# -graphite.inp -# convert mo_derivs to dbcsr -graphite.inp -# convert mo_derivs to dbcsr -graphite2.inp -# convert mo_derivs to dbcsr -graphite3.inp -# -graphite.inp -# -graphite2.inp -# Numerics -graphite.inp -# Numerics -graphite2.inp -# Numerics -graphite3.inp -# -graphite.inp -# -graphite2.inp -# -graphite3.inp -# -graphite-lumo.inp -# Update of atomic weights -graphite.inp -graphite2.inp -graphite3.inp -# Numerics due to DBCSR images. -graphite.inp -# Numerics due to DBCSR images. -graphite2.inp -# Numerics due to DBCSR images. -graphite3.inp -# Numerics differences due to different distribution -graphite.inp -# Numerics differences due to different distribution -graphite2.inp -# Numerics differences due to different distribution -graphite3.inp -# Numerics introduced by major QS refactoring -graphite2.inp -# Numerics due to new local multiplication. -graphite.inp -# Numerics due to new local multiplication. -graphite2.inp -# Numerics due to new local multiplication. -graphite3.inp -# extended GTH pseudopotentials -graphite.inp -# extended GTH pseudopotentials -graphite2.inp -# extended GTH pseudopotentials -graphite3.inp -# -graph_b111.inp -# -graph_b111_gapw.inp -# improved BFGS and CELL_OPT, new defaults -graph_b111.inp -# improved BFGS and CELL_OPT, new defaults -graph_b111_gapw.inp -# stabilize BFGS with model Hessian -graph_b111.inp -# stabilize BFGS with model Hessian -graph_b111_gapw.inp -#do not accumulate shift in outer scf preconditioner -graphite-lumo.inp diff --git a/tests/QS/regtest-optbas/TEST_FILES_RESET b/tests/QS/regtest-optbas/TEST_FILES_RESET deleted file mode 100644 index 4ae702e508..0000000000 --- a/tests/QS/regtest-optbas/TEST_FILES_RESET +++ /dev/null @@ -1,7 +0,0 @@ -# -opt-1.inp -# adding energy to residuum in optimization -opt-1.inp -# leak fix -opt-1.inp - diff --git a/tests/QS/regtest-ot-1-vib/TEST_FILES_RESET b/tests/QS/regtest-ot-1-vib/TEST_FILES_RESET deleted file mode 100644 index e50299ac95..0000000000 --- a/tests/QS/regtest-ot-1-vib/TEST_FILES_RESET +++ /dev/null @@ -1,62 +0,0 @@ -# -H2O-VIB-MS-INT-1.inp -# -H2O-VIB-MS-INT-2.inp -# -H2O-VIB-MS-INT-1.inp -# -H2O-VIB-MS-INT-2.inp -# numerics -vib-int-mixed.inp -# ASPC reset -H2O-VIB-MS-INT-1.inp -# ASPC reset -H2O-VIB-MS-INT-2.inp -# -H2O-VIB-MS-INT-1.inp -# -H2O-VIB-MS-INT-2.inp -vib-int-mixed.inp -vib-mixed.inp -# New initial guess ATOMIC -H2O-VIB-MS-INT-1.inp -# New initial guess ATOMIC -H2O-VIB-MS-INT-2.inp -# New initial guess ATOMIC -vib-mixed.inp -# New initial guess ATOMIC -dip-mixed.inp -# New initial guess ATOMIC -vib-int-mixed.inp -# bug fix for a(zero-cell)-a(non-zero-cell) interaction. -dip-mixed.inp -# -vib-mixed.inp -# -vib-int-mixed.inp -# turned on dbcsr_multiply_fm_fm_t -vib-mixed.inp -# turned on dbcsr_multiply_fm_fm_t -vib-int-mixed.inp -# -vib-mixed.inp -# -dip-mixed.inp -# -vib-int-mixed.inp -vib-mixed.inp -vib-int-mixed.inp -# -H2O-VIB-MS-INT-1.inp -# -H2O-VIB-MS-INT-2.inp -# -vib-mixed.inp -# -dip-mixed.inp -# -vib-int-mixed.inp -# -vib-mixed.inp -# -vib-int-mixed.inp diff --git a/tests/QS/regtest-ot-1/TEST_FILES_RESET b/tests/QS/regtest-ot-1/TEST_FILES_RESET deleted file mode 100644 index a38c85aa2f..0000000000 --- a/tests/QS/regtest-ot-1/TEST_FILES_RESET +++ /dev/null @@ -1,692 +0,0 @@ -# -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2O-OT-LDMC-3.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-5.inp -# -Ar-21.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -H2O-9.inp -# -H2O-OT-1.inp -# -H2O-OT-5.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-1.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2O-10.inp -# -H2O-9.inp -# -H2O-OT-1.inp -# -H2O-OT-5.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -## DFTB update -H2O-OT-1.inp -H2O-OT-1.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2O-bs_input.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2O-bs_input.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# -H2O.inp -# -H2O-9.inp -# -H2O.inp -# -H2-1.inp -# -H2-3.inp -# -H2O-9.inp -# -H2O.inp -# -H2O-9.inp -H2-1.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# CODATA 2006 -Ar-14.inp -Ar-15.inp -Ar-16.inp -Ar-17.inp -Ar-18.inp -Ar-19.inp -Ar-20.inp -Ar-21.inp -H2-1.inp -H2-2.inp -H2-3.inp -H2O-10.inp -H2O-7.inp -H2O-8.inp -H2O-9.inp -H2O-bs_input.inp -H2O.inp -H2O-OT-1.inp -H2O-OT-2.inp -H2O-OT-3.inp -H2O-OT-4.inp -H2O-OT-5.inp -H2O-OT-ASPC-1.inp -H2O-OT-ASPC-2.inp -H2O-OT-ASPC-3.inp -H2O-OT-ASPC-4.inp -H2O-OT-ASPC-5.inp -H2O-OT-ASPC-6.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-9.inp -# unified cube_center -H2O.inp -# unified cube_center -H2-1.inp -# unified cube_center -H2O-9.inp -# unified cube_center -H2O-OT-ASPC-5.inp -# unified cube_center -H2O-OT-ASPC-6.inp -# numerics -H2-2.inp -H2-3.inp -# ASPC reset -H2O.inp -# ASPC reset -H2O-OT-1.inp -# ASPC reset -H2O-OT-2.inp -# ASPC reset -H2O-OT-3.inp -# ASPC reset -H2O-OT-4.inp -# ASPC reset -H2O-OT-5.inp -# ASPC reset -H2O-bs_input.inp -#NL PP rewrite -Ar-17.inp -Ar-18.inp -Ar-19.inp -Ar-20.inp -Ar-21.inp -H2O-bs_input.inp -H2O.inp -H2O-OT-1.inp -H2O-OT-2.inp -H2O-OT-3.inp -H2O-OT-4.inp -H2O-OT-5.inp -H2O-OT-ASPC-1.inp -H2O-OT-ASPC-2.inp -H2O-OT-ASPC-3.inp -H2O-OT-ASPC-4.inp -H2O-OT-ASPC-5.inp -H2O-OT-ASPC-6.inp -Al_fermi.inp -C_fermi.inp -C_ot.inp -# more numerics after NLPP -Ar-14.inp -Ar-15.inp -Ar-16.inp -H2O-9.inp -# New initial guess ATOMIC -H2O.inp -# New initial guess ATOMIC -H2O-OT-1.inp -# New initial guess ATOMIC -Ar-14.inp -# New initial guess ATOMIC -Ar-15.inp -# New initial guess ATOMIC -Ar-16.inp -# New initial guess ATOMIC -Ar-17.inp -# New initial guess ATOMIC -Ar-18.inp -# New initial guess ATOMIC -Ar-19.inp -# New initial guess ATOMIC -Ar-20.inp -# New initial guess ATOMIC -Ar-21.inp -# New initial guess ATOMIC -H2O-7.inp -# New initial guess ATOMIC -H2O-8.inp -# New initial guess ATOMIC -H2O-9.inp -# New initial guess ATOMIC -H2O-10.inp -# New initial guess ATOMIC -H2O-OT-ASPC-1.inp -# New initial guess ATOMIC -H2O-OT-ASPC-2.inp -# New initial guess ATOMIC -H2O-bs_input.inp -# more numerics -H2O-OT-1.inp -# -Ar-15.inp -# -Ar-19.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-1.inp -# Numerics changes due to different distributions -H2O-OT-1.inp -# -H2O-OT-1.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-1.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-2.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-3.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-4.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-ASPC-1.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-ASPC-2.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-ASPC-5.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-OT-ASPC-6.inp -# -H2O-OT-1.inp -# -H2O-8.inp -H2O-9.inp -H2O-10.inp -# -H2-1.inp -# -H2-2.inp -# -H2-3.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# Update of atomic weights -H2O.inp -H2O-OT-1.inp -H2O-OT-2.inp -H2O-OT-3.inp -H2O-OT-4.inp -H2O-OT-5.inp -H2O-OT-ASPC-1.inp -H2O-OT-ASPC-2.inp -H2O-OT-ASPC-3.inp -H2O-OT-ASPC-4.inp -H2O-OT-ASPC-5.inp -H2O-OT-ASPC-6.inp -H2O-bs_input.inp -# more numerics -H2O-OT-1.inp -# -H2O.inp -# -H2O-OT-1.inp -# -H2O-OT-2.inp -# -H2O-OT-3.inp -# -H2O-OT-4.inp -# -H2O-OT-5.inp -# -Ar-14.inp -# -Ar-15.inp -# -Ar-16.inp -# -Ar-17.inp -# -Ar-18.inp -# -Ar-19.inp -# -Ar-20.inp -# -Ar-21.inp -# -H2O-7.inp -# -H2O-8.inp -# -H2O-9.inp -# -H2O-10.inp -# -H2O-OT-ASPC-1.inp -# -H2O-OT-ASPC-2.inp -# -H2O-OT-ASPC-3.inp -# -H2O-OT-ASPC-4.inp -# -H2O-OT-ASPC-5.inp -# -H2O-OT-ASPC-6.inp -# -H2O-bs_input.inp -# -H2O-broyden-1.inp -# -H2O-broyden-2.inp -# -H2O-OT-1.inp -#do not accumulate shift in outer scf preconditioner -H2O-broyden-1.inp -H2O-broyden-2.inp -H2O-broyden-2.inp -#improvements to full_single inverse -H2O-inverse_up.inp -new defaults for preconditioner -H2O-OT-5.inp -new defaults for preconditioner -H2O-inverse_up.inp -# new filtering thrsholds -H2O-inverse_up.inp -#improve Hotelling -H2O-inverse_up.inp diff --git a/tests/QS/regtest-ot-2/TEST_FILES_RESET b/tests/QS/regtest-ot-2/TEST_FILES_RESET deleted file mode 100644 index 37839e9df6..0000000000 --- a/tests/QS/regtest-ot-2/TEST_FILES_RESET +++ /dev/null @@ -1,1115 +0,0 @@ -# -# -N3-1.inp -# -N3-1.inp -# -N3-1.inp -# -N3-4.inp -# -N3-1.inp -# -N3-5.inp -# -N3-1.inp -# -N3-6.inp -# -N3-1.inp -# -N3-7.inp -# -N3-1.inp -# -N3-8.inp -# -N3-1.inp -# -N3-9.inp -# -N3-1.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H-1.inp -N3-2.inp -N3-3.inp -# -N3-1.inp -# -N3-2.inp -# -N3-1.inp -# -N3-3.inp -# -N3-1.inp -# -N3-4.inp -# -N3-1.inp -# -N3-5.inp -# -N3-1.inp -# -N3-6.inp -# -N3-1.inp -# -N3-7.inp -# -N3-1.inp -# -N3-8.inp -# -N3-1.inp -# -N3-9.inp -# -N3-1.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O.inp -# -N3-3.inp -# -N3-4.inp -# -N3-7.inp -# -N3-9.inp -# -H2O.inp -# -N3-4.inp -# -N3-5.inp -# -H2O.inp -# -N3-4.inp -# -N3-5.inp -# -N3-3.inp -# -N3-7.inp -# -N3-8.inp -# -H2O.inp -# -H2O.inp -## DFTB update -H2O.inp -# -H2O.inp -# -H2O.inp -# -N3-1.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H-1.inp -# -H-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O-dist-1.inp -# -H2O-dist-2.inp -# -H2O-dist-3.inp -# -H2O-dist-4.inp -# -H2O-dist-5.inp -# -H2_trip.inp -# -C-sic-1.inp -# -C-sic-2.inp -# -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -N3-8.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -H2O.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -N3-1.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H-1.inp -# -H-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O-dist-1.inp -# -H2O-dist-2.inp -# -H2O-dist-3.inp -# -H2O-dist-4.inp -# -H2O-dist-5.inp -# -H2_trip.inp -# -C-sic-1.inp -# -C-sic-2.inp -# -N3-1.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H-1.inp -# -H-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O-dist-1.inp -# -H2O-dist-2.inp -# -H2O-dist-3.inp -# -H2O-dist-4.inp -# -H2O-dist-5.inp -# -H2_trip.inp -# -C-sic-1.inp -# -C-sic-2.inp -# CODATA 2006 -C-sic-1.inp -C-sic-2.inp -H-1.inp -H-2.inp -H2O-1.inp -H2O-dist-1.inp -H2O-dist-2.inp -H2O-dist-3.inp -H2O-dist-4.inp -H2O-dist-5.inp -H2O.inp -H2O-sic-ad-1.inp -H2O-sic-ad-2.inp -H2_trip.inp -N3-10.inp -N3-1.inp -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -N3-7.inp -N3-8.inp -N3-9.inp -# -N3-1.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O-dist-1.inp -# -H2O-dist-2.inp -# -H2O-dist-3.inp -# -H2O-dist-4.inp -# -H2O-dist-5.inp -# -C-sic-1.inp -# -C-sic-2.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -N3-10.inp -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -N3-7.inp -N3-8.inp -N3-9.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -C_fermi.inp -# -C_ot.inp -# -C_fermi.inp -Al_fermi.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# more numerics ppnl -C_fermi.inp -# unified cube_center -N3-2.inp -# unified cube_center -N3-3.inp -# unified cube_center -N3-4.inp -# unified cube_center -N3-5.inp -# unified cube_center -N3-6.inp -# unified cube_center -N3-7.inp -# unified cube_center -N3-8.inp -# unified cube_center -N3-9.inp -# unified cube_center -N3-10.inp -# unified cube_center -C_fermi.inp -# ASPC reset -Al_fermi.inp -#NL PP rewrite -C-sic-1.inp -C-sic-2.inp -H2O-dist-1.inp -H2O-dist-2.inp -H2O-dist-3.inp -H2O-dist-4.inp -H2O-dist-5.inp -H2O.inp -H2O-sic-ad-1.inp -H2O-sic-ad-2.inp -N3-10.inp -N3-1.inp -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -N3-7.inp -N3-8.inp -N3-9.inp -H2O-geo-ot-mols.inp -h2o_ot_chol_1.inp -h2o_ot_chol_diis_1.inp -# more numerics after NLPP -Al_fermi.inp -C_fermi.inp -C_ot.inp -# New initial guess ATOMIC -N3-1.inp -# New initial guess ATOMIC -N3-2.inp -# New initial guess ATOMIC -N3-3.inp -# New initial guess ATOMIC -N3-4.inp -# New initial guess ATOMIC -N3-5.inp -# New initial guess ATOMIC -N3-6.inp -# New initial guess ATOMIC -N3-7.inp -# New initial guess ATOMIC -N3-8.inp -# New initial guess ATOMIC -N3-9.inp -# New initial guess ATOMIC -N3-10.inp -# New initial guess ATOMIC -H2O-sic-ad-1.inp -# New initial guess ATOMIC -H2O-sic-ad-2.inp -# New initial guess ATOMIC -H-1.inp -# New initial guess ATOMIC -H-2.inp -# New initial guess ATOMIC -H2O-1.inp -# New initial guess ATOMIC -H2O.inp -# New initial guess ATOMIC -H2O-dist-1.inp -# New initial guess ATOMIC -H2O-dist-2.inp -# New initial guess ATOMIC -H2O-dist-3.inp -# New initial guess ATOMIC -H2O-dist-4.inp -# New initial guess ATOMIC -H2O-dist-5.inp -# New initial guess ATOMIC -H2_trip.inp -# New initial guess ATOMIC -C-sic-1.inp -# New initial guess ATOMIC -C-sic-2.inp -# New initial guess ATOMIC -C_fermi.inp -# New initial guess ATOMIC -Al_fermi.inp -# FFTW changes -N3-2.inp -# FFTW changes -N3-3.inp -# FFTW changes -N3-4.inp -# FFTW changes -N3-5.inp -# FFTW changes -N3-6.inp -# FFTW changes -N3-7.inp -# FFTW changes -N3-8.inp -# FFTW changes -N3-9.inp -# FFTW changes -N3-10.inp -# FFTW changes -H2O.inp -# FFTW changes -H2_trip.inp -# FFTW changes -C_fermi.inp -# reset for FFT patch -N3-2.inp -# reset for FFT patch -N3-3.inp -# reset for FFT patch -N3-4.inp -# reset for FFT patch -N3-5.inp -# reset for FFT patch -N3-6.inp -# reset for FFT patch -N3-7.inp -# reset for FFT patch -N3-8.inp -# reset for FFT patch -N3-9.inp -# reset for FFT patch -N3-10.inp -# reset for FFT patch -H2O.inp -# reset for FFT patch -H2_trip.inp -# reset for FFT patch -C_fermi.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -H2_trip.inp -# -C_fermi.inp -# Refactoring of qs_core_hamiltonian -N3-2.inp -# Refactoring of qs_core_hamiltonian -N3-3.inp -# Refactoring of qs_core_hamiltonian -N3-4.inp -# Refactoring of qs_core_hamiltonian -N3-5.inp -# Refactoring of qs_core_hamiltonian -N3-6.inp -# Refactoring of qs_core_hamiltonian -N3-7.inp -# Refactoring of qs_core_hamiltonian -N3-8.inp -# Refactoring of qs_core_hamiltonian -N3-9.inp -# Refactoring of qs_core_hamiltonian -N3-10.inp -# Refactoring of qs_core_hamiltonian -H2O.inp -# Refactoring of qs_core_hamiltonian -C_fermi.inp -# more numerics -H2_trip.inp -# Numerics -C_fermi.inp -# speedup changes for core_ppl -N3-2.inp -# speedup changes for core_ppl -N3-3.inp -# speedup changes for core_ppl -N3-4.inp -# speedup changes for core_ppl -N3-5.inp -# speedup changes for core_ppl -N3-6.inp -# speedup changes for core_ppl -N3-7.inp -# speedup changes for core_ppl -N3-8.inp -# speedup changes for core_ppl -N3-9.inp -# speedup changes for core_ppl -N3-10.inp -# speedup changes for core_ppl -H2O.inp -# speedup changes for core_ppl -C_fermi.inp -# syevd -C_fermi.inp -#syevd -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -N3-7.inp -N3-8.inp -N3-9.inp -N3-10.inp -# numerics -H2_trip.inp -# -Al_fermi.inp -# -Al_fermi.inp -C_fermi.inp -# FFTW3 now plans to use SSE by default -N3-2.inp -# FFTW3 now plans to use SSE by default -N3-3.inp -# FFTW3 now plans to use SSE by default -N3-4.inp -# FFTW3 now plans to use SSE by default -N3-5.inp -# FFTW3 now plans to use SSE by default -N3-6.inp -# FFTW3 now plans to use SSE by default -N3-7.inp -# FFTW3 now plans to use SSE by default -N3-8.inp -# FFTW3 now plans to use SSE by default -N3-9.inp -# FFTW3 now plans to use SSE by default -N3-10.inp -# FFTW3 now plans to use SSE by default -H2O.inp -# FFTW3 now plans to use SSE by default -H2_trip.inp -# slight change in initial guess ATOMIC -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -N3-7.inp -N3-8.inp -N3-9.inp -# slight change in initial guess ATOMIC -N3-2.inp -N3-10.inp -# -N3-2.inp -# -N3-10.inp -# -H-1.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp -# -H2_trip.inp -# bug fix DOF for linear molecules -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -# -H2O.inp -# -H2_trip.inp -# bug fix dof for linear mol/single atoms -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -# Numerics changes due to different distributions -H2O.inp -# turned on dbcsr_multiply_fm_fm_t -H2O.inp -# more to reset from last commit -N3-2.inp -N3-3.inp -N3-4.inp -N3-5.inp -N3-6.inp -# fm to dbcsr -N3-2.inp -# fm to dbcsr -N3-3.inp -# fm to dbcsr -N3-4.inp -# fm to dbcsr -N3-5.inp -# fm to dbcsr -N3-6.inp -# fm to dbcsr -N3-7.inp -# fm to dbcsr -N3-8.inp -# fm to dbcsr -N3-9.inp -# fm to dbcsr -N3-10.inp -# fm to dbcsr -H2O.inp -# atomic code: unrestricted calculations -N3-2.inp -# atomic code: unrestricted calculations -N3-3.inp -# atomic code: unrestricted calculations -N3-4.inp -# atomic code: unrestricted calculations -N3-5.inp -# atomic code: unrestricted calculations -N3-6.inp -# atomic code: unrestricted calculations -N3-7.inp -# atomic code: unrestricted calculations -N3-8.inp -# atomic code: unrestricted calculations -N3-9.inp -# atomic code: unrestricted calculations -N3-10.inp -# atomic code: unrestricted calculations -H2O.inp -# convert mo_derivs to dbcsr -H2O.inp -# -H2O.inp -# Numerics -H2O.inp -# Numerics -H2O.inp -C_ot.inp -# -H2O-1.inp -# -H2O.inp -# -H2_trip.inp -# -C-sic-1.inp -# -C-sic-2.inp -# -C_ot.inp -# Update of atomic weights -Al_fermi.inp -# Numerics due to DBCSR images. -H2O.inp -# Numerics differences due to different distribution -N3-2.inp -# Numerics differences due to different distribution -N3-3.inp -# Numerics differences due to different distribution -N3-4.inp -# Numerics differences due to different distribution -N3-5.inp -# Numerics differences due to different distribution -N3-6.inp -# Numerics differences due to different distribution -N3-7.inp -# Numerics differences due to different distribution -N3-8.inp -# Numerics differences due to different distribution -N3-9.inp -# Numerics differences due to different distribution -N3-10.inp -# Numerics differences due to different distribution -H2O.inp -# reset numerics, fix upper limits in multiply -H2O.inp -# -H2O-broy.inp -# -H2O.inp -H2O-broy.inp -# Numerics introduced by major QS refactoring -N3-2.inp -# Numerics introduced by major QS refactoring -N3-3.inp -# Numerics introduced by major QS refactoring -N3-4.inp -# Numerics introduced by major QS refactoring -N3-5.inp -# Numerics introduced by major QS refactoring -N3-6.inp -# Numerics introduced by major QS refactoring -N3-7.inp -# Numerics introduced by major QS refactoring -N3-8.inp -# Numerics introduced by major QS refactoring -N3-9.inp -# Numerics introduced by major QS refactoring -N3-10.inp -# Numerics introduced by major QS refactoring -H2O.inp -# new param -H2O-broy.inp -# -H2O.inp -# numerical -C_fermi.inp -si8_broy_stm.inp -si8_pulay_reduce.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -CH3-BP-CAUCHY_SUBSPACE.inp -CH4-BP-CAUCHY_SUBSPACE.inp -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -CH3-BP-MO_NO_DIAG.inp -c8_kerker_gapw.inp -c8_broy.inp -# Numerics due to new local multiplication. -H2O.inp -# Numerics due to new local multiplication. -H2_trip.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# extended GTH pseudopotentials -N3-2.inp -# extended GTH pseudopotentials -N3-3.inp -# extended GTH pseudopotentials -N3-4.inp -# extended GTH pseudopotentials -N3-5.inp -# extended GTH pseudopotentials -N3-6.inp -# extended GTH pseudopotentials -N3-7.inp -# extended GTH pseudopotentials -N3-8.inp -# extended GTH pseudopotentials -N3-9.inp -# extended GTH pseudopotentials -N3-10.inp -# extended GTH pseudopotentials -H2O.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O-sic-ad-1.inp -# -H2O-sic-ad-2.inp -# -H-1.inp -# -H-2.inp -# -H2O-1.inp -# -H2O.inp -# -H2O-dist-1.inp -# -H2O-dist-2.inp -# -H2O-dist-3.inp -# -H2O-dist-4.inp -# -H2O-dist-5.inp -# -H2O-dist-6.inp -# -H2O-dist-7.inp -# -H2O-dist-8.inp -# -H2O-dist-9.inp -# -H2O-dist-10.inp -# -H2O-dist-11.inp -# -H2O-dist-12.inp -# -H2O-dist-13.inp -# -H2O-dist-14.inp -# -H2O-dist-15.inp -# -H2O-dist-16.inp -# -H2_trip.inp -# -C-sic-1.inp -# -C-sic-2.inp -# -Al_fermi.inp -# -H2O-broy.inp -# -N3-2.inp -# -N3-3.inp -# -N3-4.inp -# -N3-5.inp -# -N3-6.inp -# -N3-7.inp -# -N3-8.inp -# -N3-9.inp -# -N3-10.inp -# -H2O.inp diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES_RESET b/tests/QS/regtest-ot-refine-2/TEST_FILES_RESET deleted file mode 100644 index 4f6f2c924f..0000000000 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES_RESET +++ /dev/null @@ -1,396 +0,0 @@ -# Enter input files to reset -o2_ot_chol_1.inp -o2_ot_lwdn_1.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_lwdn_1.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# CODATA 2006 -h2o_ot_chol_1.inp -h2o_ot_chol_diis_1.inp -h2o_ot_lwdn_1.inp -h2o_ot_lwdn_diis_1.inp -o2_ot_chol_1.inp -o2_ot_chol_diis_1.inp -o2_ot_lwdn_1.inp -o2_ot_lwdn_diis_1.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# -h2o_ot_sparse_kinetic_1.inp -# -o2_ot_sparse_kinetic_1.inp -# -h2o_ot_precond_1.inp -# -h2o_ot_precond_2.inp -# -h2o_ot_precond_3.inp -# -h2o_ot_precond_4.inp -# -h2o_ot_precond_5.inp -# -h2o_ot_precond_6.inp -# -h2o_ot_precond_7.inp -# -h2o_ot_precond_8.inp -# -h2o_ot_precond_9.inp -# -h2o_ot_precond_10.inp -# -h2o_ot_precond_11.inp -# -h2o_ot_precond_12.inp -# -no_ot_precond_1.inp -# -no_ot_precond_2.inp -# -no_ot_precond_3.inp -# -no_ot_precond_4.inp -# -no_ot_precond_5.inp -# -no_ot_precond_6.inp -# -no_ot_precond_7.inp -# -no_ot_precond_8.inp -# -no_ot_precond_9.inp -# -no_ot_precond_10.inp -# -no_ot_precond_11.inp -# -no_ot_precond_12.inp -# unified cube_center -o2_ot_chol_1.inp -# unified cube_center -o2_ot_lwdn_1.inp -#NL PP rewrite -h2o_ot_lwdn_1.inp -h2o_ot_lwdn_diis_1.inp -h2o_ot_precond_10.inp -h2o_ot_precond_11.inp -h2o_ot_precond_12.inp -h2o_ot_precond_1.inp -h2o_ot_precond_2.inp -h2o_ot_precond_3.inp -h2o_ot_precond_4.inp -h2o_ot_precond_5.inp -h2o_ot_precond_6.inp -h2o_ot_precond_7.inp -h2o_ot_precond_8.inp -h2o_ot_precond_9.inp -h2o_ot_sparse_kinetic_1.inp -no_ot_precond_10.inp -no_ot_precond_11.inp -no_ot_precond_12.inp -no_ot_precond_1.inp -no_ot_precond_2.inp -no_ot_precond_3.inp -no_ot_precond_4.inp -no_ot_precond_5.inp -no_ot_precond_6.inp -no_ot_precond_7.inp -no_ot_precond_8.inp -no_ot_precond_9.inp -o2_ot_chol_1.inp -o2_ot_chol_diis_1.inp -o2_ot_lwdn_1.inp -o2_ot_lwdn_diis_1.inp -o2_ot_sparse_kinetic_1.inp -h2o_ot_lwdn_on_the_fly_l1.inp -h2o_ot_poly_on_the_fly_l1.inp -# more numerics after NLPP -h2o_ot_chol_1.inp -h2o_ot_chol_diis_1.inp -# New initial guess ATOMIC -h2o_ot_chol_1.inp -# New initial guess ATOMIC -h2o_ot_chol_diis_1.inp -# New initial guess ATOMIC -h2o_ot_lwdn_1.inp -# New initial guess ATOMIC -h2o_ot_lwdn_diis_1.inp -# New initial guess ATOMIC -o2_ot_chol_1.inp -# New initial guess ATOMIC -o2_ot_chol_diis_1.inp -# New initial guess ATOMIC -o2_ot_lwdn_1.inp -# New initial guess ATOMIC -o2_ot_lwdn_diis_1.inp -# New initial guess ATOMIC -h2o_ot_sparse_kinetic_1.inp -# New initial guess ATOMIC -o2_ot_sparse_kinetic_1.inp -# New initial guess ATOMIC -h2o_ot_precond_1.inp -# New initial guess ATOMIC -h2o_ot_precond_2.inp -# New initial guess ATOMIC -h2o_ot_precond_3.inp -# New initial guess ATOMIC -h2o_ot_precond_4.inp -# New initial guess ATOMIC -h2o_ot_precond_5.inp -# New initial guess ATOMIC -h2o_ot_precond_6.inp -# New initial guess ATOMIC -h2o_ot_precond_7.inp -# New initial guess ATOMIC -h2o_ot_precond_8.inp -# New initial guess ATOMIC -h2o_ot_precond_9.inp -# New initial guess ATOMIC -h2o_ot_precond_10.inp -# New initial guess ATOMIC -h2o_ot_precond_11.inp -# New initial guess ATOMIC -h2o_ot_precond_12.inp -# New initial guess ATOMIC -no_ot_precond_1.inp -# New initial guess ATOMIC -no_ot_precond_2.inp -# New initial guess ATOMIC -no_ot_precond_3.inp -# New initial guess ATOMIC -no_ot_precond_4.inp -# New initial guess ATOMIC -no_ot_precond_5.inp -# New initial guess ATOMIC -no_ot_precond_6.inp -# New initial guess ATOMIC -no_ot_precond_7.inp -# New initial guess ATOMIC -no_ot_precond_8.inp -# New initial guess ATOMIC -no_ot_precond_9.inp -# New initial guess ATOMIC -no_ot_precond_10.inp -# New initial guess ATOMIC -no_ot_precond_11.inp -# New initial guess ATOMIC -no_ot_precond_12.inp -# -h2o_ot_precond_13.inp -# -no_ot_precond_13.inp -# atomic code: unrestricted calculations -o2_ot_sparse_kinetic_1.inp -# -h2o_ot_precond_13.inp -# -no_ot_precond_13.inp -# Initialize the uninitialized -h2o_ot_precond_13.inp -# Initialize the uninitialized -no_ot_precond_13.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# -h2o_ot_sparse_kinetic_1.inp -# -o2_ot_sparse_kinetic_1.inp -# -h2o_ot_precond_2.inp -# -h2o_ot_precond_3.inp -# -h2o_ot_precond_5.inp -# -h2o_ot_precond_6.inp -# -h2o_ot_precond_7.inp -# -h2o_ot_precond_8.inp -# -h2o_ot_precond_10.inp -# -h2o_ot_precond_11.inp -# -h2o_ot_precond_13.inp -# -no_ot_precond_2.inp -# -no_ot_precond_3.inp -# -no_ot_precond_5.inp -# -no_ot_precond_6.inp -# -no_ot_precond_7.inp -# -no_ot_precond_8.inp -# -no_ot_precond_10.inp -# -no_ot_precond_11.inp -# -no_ot_precond_13.inp -# -h2o_ot_chol_1.inp -# -h2o_ot_chol_diis_1.inp -# -h2o_ot_lwdn_1.inp -# -h2o_ot_lwdn_diis_1.inp -# -o2_ot_chol_1.inp -# -o2_ot_chol_diis_1.inp -# -o2_ot_lwdn_1.inp -# -o2_ot_lwdn_diis_1.inp -# -h2o_ot_sparse_kinetic_1.inp -# -o2_ot_sparse_kinetic_1.inp -# -h2o_ot_precond_2.inp -# -h2o_ot_precond_3.inp -# -h2o_ot_precond_5.inp -# -h2o_ot_precond_6.inp -# -h2o_ot_precond_7.inp -# -h2o_ot_precond_8.inp -# -h2o_ot_precond_10.inp -# -h2o_ot_precond_11.inp -# -h2o_ot_precond_13.inp -# -no_ot_precond_2.inp -# -no_ot_precond_3.inp -# -no_ot_precond_5.inp -# -no_ot_precond_6.inp -# -no_ot_precond_7.inp -# -no_ot_precond_8.inp -# -no_ot_precond_10.inp -# -no_ot_precond_11.inp -# -no_ot_precond_13.inp -# more numerics -h2o_ot_precond_5.inp -h2o_ot_precond_6.inp -h2o_ot_precond_7.inp -h2o_ot_precond_8.inp -#do not accumulate shift in outer scf preconditioner -h2o_ot_precond_7.inp -h2o_ot_precond_8.inp -no_ot_precond_7.inp -no_ot_precond_8.inp -#improvements to full_single inverse -h2o_ot_precond_7.inp -h2o_ot_precond_8.inp -no_ot_precond_7.inp -no_ot_precond_8.inp -new defaults for preconditioner -h2o_ot_chol_1.inp -h2o_ot_chol_diis_1.inp -h2o_ot_lwdn_1.inp -h2o_ot_lwdn_diis_1.inp -o2_ot_chol_1.inp -o2_ot_chol_diis_1.inp -o2_ot_lwdn_1.inp -o2_ot_lwdn_diis_1.inp -h2o_ot_precond_7.inp -h2o_ot_precond_8.inp -no_ot_precond_7.inp -no_ot_precond_8.inp diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES_RESET b/tests/QS/regtest-ot-refine-3/TEST_FILES_RESET deleted file mode 100644 index 5e7de31550..0000000000 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES_RESET +++ /dev/null @@ -1,214 +0,0 @@ -# Enter input files to reset -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# -o2_ot_refine_3.inp -# numerics after the bug fix for the distributed non-orthorombic grids -o2_ot_lwdn_on_the_fly_l1.inp -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# CODATA 2006 -h2o_ot_lwdn_on_the_fly_l1.inp -h2o_ot_poly_on_the_fly_l1.inp -h2o_ot_refine_3.inp -h2o_ot_refine_4.inp -o2_ot_lwdn_on_the_fly_l1.inp -o2_ot_poly_on_the_fly_l1.inp -o2_ot_refine_3.inp -o2_ot_refine_4.inp -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# unified cube_center -o2_ot_lwdn_on_the_fly_l1.inp -# unified cube_center -o2_ot_poly_on_the_fly_l1.inp -# unified cube_center -h2o_ot_refine_3.inp -# unified cube_center -o2_ot_refine_3.inp -#NL PP rewrite -h2o_ot_refine_3.inp -h2o_ot_refine_4.inp -o2_ot_lwdn_on_the_fly_l1.inp -o2_ot_poly_on_the_fly_l1.inp -o2_ot_refine_3.inp -o2_ot_refine_4.inp -sic_ddapc_rt.inp -sic_energy.inp -# more numerics after NLPP -h2o_ot_lwdn_on_the_fly_l1.inp -h2o_ot_poly_on_the_fly_l1.inp -# New initial guess ATOMIC -h2o_ot_lwdn_on_the_fly_l1.inp -# New initial guess ATOMIC -h2o_ot_poly_on_the_fly_l1.inp -# New initial guess ATOMIC -o2_ot_lwdn_on_the_fly_l1.inp -# New initial guess ATOMIC -o2_ot_poly_on_the_fly_l1.inp -# New initial guess ATOMIC -h2o_ot_refine_3.inp -# New initial guess ATOMIC -h2o_ot_refine_4.inp -# New initial guess ATOMIC -o2_ot_refine_3.inp -# New initial guess ATOMIC -o2_ot_refine_4.inp -# fm to dbcsr -h2o_ot_precond_1_mp.inp -# fm to dbcsr -h2o_ot_precond_2_mp.inp -# fm to dbcsr -h2o_ot_precond_3_mp.inp -# fm to dbcsr -h2o_ot_precond_4_mp.inp -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# -h2o_ot_precond_1_mp.inp -# -h2o_ot_precond_2_mp.inp -# -h2o_ot_precond_3_mp.inp -# -h2o_ot_precond_4_mp.inp -# Numerics differences due to different distribution -h2o_ot_precond_1_mp.inp -# Numerics differences due to different distribution -h2o_ot_precond_2_mp.inp -# Numerics differences due to different distribution -h2o_ot_precond_3_mp.inp -# Numerics differences due to different distribution -h2o_ot_precond_4_mp.inp -# -h2o_ot_precond_1_mp.inp -# -h2o_ot_precond_2_mp.inp -# -h2o_ot_precond_3_mp.inp -# -h2o_ot_precond_4_mp.inp -# -h2o_ot_precond_1_mp.inp -# -h2o_ot_precond_2_mp.inp -# -h2o_ot_precond_3_mp.inp -# -h2o_ot_precond_4_mp.inp -# -h2o_ot_lwdn_on_the_fly_l1.inp -# -h2o_ot_poly_on_the_fly_l1.inp -# -o2_ot_lwdn_on_the_fly_l1.inp -# -o2_ot_poly_on_the_fly_l1.inp -# -h2o_ot_refine_3.inp -# -h2o_ot_refine_4.inp -# -o2_ot_refine_3.inp -# -o2_ot_refine_4.inp -# -h2o_ot_precond_1_mp.inp -# -h2o_ot_precond_2_mp.inp -# -h2o_ot_precond_3_mp.inp -# -h2o_ot_precond_4_mp.inp -#do not accumulate shift in outer scf preconditioner -h2o_ot_refine_3.inp -o2_ot_refine_3.inp -h2o_ot_precond_3_mp.inp -h2o_ot_precond_4_mp.inp -#improvements to full_single inverse -h2o_ot_refine_3.inp -o2_ot_refine_3.inp -#improvements to full_single inverse -h2o_ot_precond_3_mp.inp -h2o_ot_precond_4_mp.inp -new defaults for preconditioner -h2o_ot_refine_3.inp -o2_ot_refine_3.inp -h2o_ot_precond_3_mp.inp -h2o_ot_precond_4_mp.inp -#fix for generalized arnoldi ev -h2o_ot_refine_3.inp -o2_ot_refine_3.inp diff --git a/tests/QS/regtest-ot-refine/TEST_FILES_RESET b/tests/QS/regtest-ot-refine/TEST_FILES_RESET deleted file mode 100644 index 4599f0ddc1..0000000000 --- a/tests/QS/regtest-ot-refine/TEST_FILES_RESET +++ /dev/null @@ -1,138 +0,0 @@ -# Enter input files to reset -# -h2o_ot_refine_1.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_1.inp -# -h2o_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# -ethylene_l1_loc.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_2.inp -# -h2o_ot_refine_1.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_1.inp -# -h2o_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# -h2o_ot_refine_1.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_1.inp -# -h2o_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# CODATA 2006 -ethylene_l1_loc.inp -h2o_ot_refine_1.inp -h2o_ot_refine_2.inp -h2o_ot_refine_diis_1.inp -h2o_ot_refine_diis_2.inp -o2_ot_refine_1.inp -o2_ot_refine_2.inp -o2_ot_refine_diis_1.inp -o2_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# -ethylene_l1_loc.inp -# numerics -h2o_ot_refine_diis_2.inp -# New initial guess ATOMIC -h2o_ot_refine_1.inp -# New initial guess ATOMIC -h2o_ot_refine_2.inp -# New initial guess ATOMIC -h2o_ot_refine_diis_1.inp -# New initial guess ATOMIC -h2o_ot_refine_diis_2.inp -# New initial guess ATOMIC -o2_ot_refine_1.inp -# New initial guess ATOMIC -o2_ot_refine_2.inp -# New initial guess ATOMIC -o2_ot_refine_diis_1.inp -# New initial guess ATOMIC -o2_ot_refine_diis_2.inp -# New initial guess ATOMIC -ethylene_l1_loc.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_2.inp -# -h2o_ot_refine_1.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_1.inp -# -h2o_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# -h2o_ot_refine_1.inp -# -h2o_ot_refine_2.inp -# -h2o_ot_refine_diis_1.inp -# -h2o_ot_refine_diis_2.inp -# -o2_ot_refine_1.inp -# -o2_ot_refine_2.inp -# -o2_ot_refine_diis_1.inp -# -o2_ot_refine_diis_2.inp -# -ethylene_l1_loc.inp -new defaults for preconditioner -h2o_ot_refine_1.inp -h2o_ot_refine_diis_1.inp -o2_ot_refine_1.inp -o2_ot_refine_diis_1.inp diff --git a/tests/QS/regtest-ot/TEST_FILES_RESET b/tests/QS/regtest-ot/TEST_FILES_RESET deleted file mode 100644 index 6bb64fbd37..0000000000 --- a/tests/QS/regtest-ot/TEST_FILES_RESET +++ /dev/null @@ -1,1022 +0,0 @@ -# -He2_ddapc_constraint.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_none_full_all.inp -# -C2H4-init.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -C2H4.inp -He2_none_full_all.inp - -# Using the kahan sums in the construction of the DDAPC -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint.inp -# ddapc speed improvements -He2_ddapc_constraint.inp -# ddapc speed improvements -He2_ddapc_constraint-2.inp -# ddapc speed improvements -He2_ddapc_constraint-3.inp -# new full single inverse -He2_none_full_inverse.inp -# changing the definition of ch_dens -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint.inp -# bug fix in derivatives of DDAPC -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint.inp -sic_ddapc_rt.inp -# -C2H4-init.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -C2H4-init.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_none_full_single.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-mols.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_none_full_single.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -H2O-geo-ot-evals.inp -### reset DFTB update -He2_ddapc_constraint.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_none_full_inverse.inp -sic_ddapc_rt.inp -# -C2H4.inp -# -H2O-geo-ot-mols.inp -# -sic_ddapc_rt.inp -# -C2H4.inp -# -C2H4.inp -# -C2H4.inp -# -sic_ddapc_rt.inp -# numerical for NAG after reorganizing thermostats -He2_ddapc_constraint-4.inp -# numerics after change in the md_ener structure -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -He2_none_full_single.inp -# -H2O-geo-pdos_comp.inp -# -C2H4-init.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -He2_none_full_all.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-pdos.inp -# -H2O-geo-pdos_comp.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -C2H4-init.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -H2-BECKE-MD.inp -# -H2-diffBECKE-ET_coupling.inp -# -sic_energy.inp -# -C2H4-init.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -He2_none_full_all.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-pdos.inp -# -H2O-geo-pdos_comp.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -C2H4-init.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -H2-BECKE-MD.inp -# -H2-diffBECKE-ET_coupling.inp -# -sic_energy.inp -# CODATA 2006 -C2H4-init.inp -C2H4-init.inp -C2H4.inp -H2-BECKE-MD.inp -H2-diffBECKE-ET_coupling.inp -H2O-geo-ot-evals.inp -H2O-geo-ot-mols.inp -H2O-geo-ot-pdos.inp -H2O-geo-ot-pdos-lumo-comp.inp -H2O-geo-pdos_comp.inp -H2O-geo-pdos.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -He2_none_full_all.inp -He2_none_full_inverse.inp -He2_none_full_single.inp -He2_none.inp -# CODATA 2006 -sic_ddapc_rt.inp -sic_energy.inp -# -sic_ddapc_rt.inp -# -C2H4-init.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-pdos.inp -# -H2O-geo-pdos_comp.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -C2H4-init.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -H2-BECKE-MD.inp -# -H2-diffBECKE-ET_coupling.inp -# -sic_energy.inp -He2_none_full_single.inp -# eps0 -sic_ddapc_rt.inp -# eps0 removed -He2_ddapc_constraint.inp -sic_ddapc_rt.inp -# constant rootpi corrected -sic_ddapc_rt.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -sic_ddapc_rt.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# numerics -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -# corrected build of ppnl lists -sic_energy.inp -# -sic_ddapc_rt.inp -# numerics -H2O-geo-ot-pdos.inp -# numerics -He2_ddapc_constraint-3.inp -#NL PP rewrite -Ar-14.inp -Ar-15.inp -Ar-16.inp -# more numerics after NLPP -H2O-geo-ot-mols.inp -# more numerics after NLPP -sic_ddapc_rt.inp -sic_energy.inp -# New initial guess ATOMIC -C2H4-init.inp -# New initial guess ATOMIC -C2H4.inp -# New initial guess ATOMIC -He2_ddapc_constraint.inp -# New initial guess ATOMIC -He2_ddapc_constraint-2.inp -# New initial guess ATOMIC -He2_ddapc_constraint-3.inp -# New initial guess ATOMIC -He2_none.inp -# New initial guess ATOMIC -He2_none_full_all.inp -# New initial guess ATOMIC -He2_none_full_single.inp -# New initial guess ATOMIC -He2_none_full_inverse.inp -# New initial guess ATOMIC -H2O-geo-ot-evals.inp -# New initial guess ATOMIC -H2O-geo-ot-mols.inp -# New initial guess ATOMIC -H2O-geo-ot-pdos.inp -# New initial guess ATOMIC -H2O-geo-pdos.inp -# New initial guess ATOMIC -H2O-geo-pdos_comp.inp -# New initial guess ATOMIC -H2O-geo-ot-pdos-lumo-comp.inp -# New initial guess ATOMIC -C2H4-init.inp -# New initial guess ATOMIC -sic_ddapc_rt.inp -# New initial guess ATOMIC -He2_ddapc_constraint-4.inp -# New initial guess ATOMIC -H2-BECKE-MD.inp -# New initial guess ATOMIC -H2-diffBECKE-ET_coupling.inp -# New initial guess ATOMIC -sic_energy.inp -# FFTW changes -He2_ddapc_constraint.inp -# FFTW changes -He2_ddapc_constraint-2.inp -# FFTW changes -He2_ddapc_constraint-3.inp -# FFTW changes -He2_none_full_all.inp -# FFTW changes -He2_none_full_inverse.inp -# FFTW changes -sic_ddapc_rt.inp -# FFTW changes -He2_ddapc_constraint-4.inp -# reset for FFT patch -He2_ddapc_constraint.inp -# reset for FFT patch -He2_ddapc_constraint-2.inp -# reset for FFT patch -He2_ddapc_constraint-3.inp -# reset for FFT patch -He2_none_full_all.inp -# reset for FFT patch -He2_none_full_inverse.inp -# reset for FFT patch -sic_ddapc_rt.inp -# reset for FFT patch -He2_ddapc_constraint-4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_all.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# Refactoring of qs_core_hamiltonian -He2_ddapc_constraint.inp -# Refactoring of qs_core_hamiltonian -He2_ddapc_constraint-2.inp -# Refactoring of qs_core_hamiltonian -He2_ddapc_constraint-3.inp -# Refactoring of qs_core_hamiltonian -He2_none_full_all.inp -# Refactoring of qs_core_hamiltonian -He2_none_full_single.inp -# Refactoring of qs_core_hamiltonian -He2_none_full_inverse.inp -# Refactoring of qs_core_hamiltonian -sic_ddapc_rt.inp -# Refactoring of qs_core_hamiltonian -He2_ddapc_constraint-4.inp -# speedup changes for core_ppl -He2_ddapc_constraint.inp -# speedup changes for core_ppl -He2_ddapc_constraint-2.inp -# speedup changes for core_ppl -He2_ddapc_constraint-3.inp -# speedup changes for core_ppl -He2_none_full_inverse.inp -# speedup changes for core_ppl -sic_ddapc_rt.inp -# speedup changes for core_ppl -He2_ddapc_constraint-4.inp -# speedup changes for core_ppl -He2_none_full_all.inp -# -He2_none_full_single.inp -#syevd -sic_ddapc_rt.inp -# FFTW3 now plans to use SSE by default -He2_ddapc_constraint.inp -# FFTW3 now plans to use SSE by default -He2_ddapc_constraint-2.inp -# FFTW3 now plans to use SSE by default -He2_ddapc_constraint-3.inp -# FFTW3 now plans to use SSE by default -He2_none_full_all.inp -# FFTW3 now plans to use SSE by default -He2_none_full_single.inp -# FFTW3 now plans to use SSE by default -He2_none_full_inverse.inp -# FFTW3 now plans to use SSE by default -sic_ddapc_rt.inp -# FFTW3 now plans to use SSE by default -He2_ddapc_constraint-4.inp -# slight change in initial guess atomic -tests/QS/regtest-ot/He2_ddapc_constraint-3.inp -tests/QS/regtest-ot/sic_ddapc_rt.inp -# -He2_ddapc_constraint-3.inp -sic_ddapc_rt.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -sic_energy.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_all.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -He2_none_full_single.inp -# bug fix DOF for linear molecules -H2-BECKE-MD.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -He2_none_full_all.inp -He2_none_full_inverse.inp -He2_none_full_single.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# bug fix dof for linear mol/single atoms -H2-BECKE-MD.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -He2_none_full_all.inp -He2_none_full_inverse.inp -He2_none_full_single.inp -# Numerics changes due to different distributions -He2_ddapc_constraint.inp -# Numerics changes due to different distributions -He2_ddapc_constraint-2.inp -# Numerics changes due to different distributions -He2_ddapc_constraint-3.inp -# Numerics changes due to different distributions -He2_none_full_all.inp -# Numerics changes due to different distributions -He2_none_full_inverse.inp -# Numerics changes due to different distributions -sic_ddapc_rt.inp -# Numerics changes due to different distributions -He2_ddapc_constraint-4.inp -# -He2_none_full_single.inp -# -He2_ddapc_constraint-3.inp -# turned on dbcsr_multiply_fm_fm_t -C2H4.inp -# turned on dbcsr_multiply_fm_fm_t -He2_ddapc_constraint-3.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-geo-ot-evals.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-geo-ot-mols.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-geo-ot-pdos.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-geo-ot-pdos-lumo-comp.inp -# turned on dbcsr_multiply_fm_fm_t -sic_ddapc_rt.inp -# more to reset from last commit -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -He2_none_full_all.inp -He2_none_full_inverse.inp -He2_none_full_single.inp -# fm to dbcsr -He2_ddapc_constraint.inp -# fm to dbcsr -He2_ddapc_constraint-2.inp -# fm to dbcsr -He2_ddapc_constraint-3.inp -# fm to dbcsr -He2_none_full_all.inp -# fm to dbcsr -He2_none_full_inverse.inp -# fm to dbcsr -sic_ddapc_rt.inp -# fm to dbcsr -He2_ddapc_constraint-4.inp -# -He2_none_full_single.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -He2_none_full_inverse.inp -# - -# convert mo_derivs to dbcsr -He2_ddapc_constraint.inp -# convert mo_derivs to dbcsr -He2_ddapc_constraint-2.inp -# convert mo_derivs to dbcsr -He2_ddapc_constraint-3.inp -# convert mo_derivs to dbcsr -He2_none_full_all.inp -# convert mo_derivs to dbcsr -He2_none_full_inverse.inp -# convert mo_derivs to dbcsr -sic_ddapc_rt.inp -# convert mo_derivs to dbcsr -He2_ddapc_constraint-4.inp -# -He2_none_full_single.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_all.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -He2_ddapc_constraint-4.inp -# Numerics -He2_ddapc_constraint.inp -# Numerics -He2_ddapc_constraint-2.inp -# Numerics -He2_ddapc_constraint-3.inp -# Numerics -He2_none_full_all.inp -# Numerics -He2_none_full_single.inp -# Numerics -He2_none_full_inverse.inp -# Numerics -sic_ddapc_rt.inp -# Numerics -He2_ddapc_constraint-4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -He2_none_full_all.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -He2_ddapc_constraint-4.inp -# -H2-BECKE-MD.inp -# -H2-diffBECKE-ET_coupling.inp -# -sic_energy.inp -# -He2_ddapc_constraint-4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -# Update of atomic weights -C2H4.inp -He2_ddapc_constraint.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_none_full_all.inp -He2_none_full_single.inp -He2_none_full_inverse.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-4.inp -H2-BECKE-MD.inp -# Numerics due to DBCSR images. -He2_ddapc_constraint-2.inp -# Numerics due to DBCSR images. -He2_ddapc_constraint-3.inp -# Numerics due to DBCSR images. -He2_none_full_inverse.inp -# Numerics due to DBCSR images. -sic_ddapc_rt.inp -# Numerics due to DBCSR images. -He2_ddapc_constraint-4.inp -# Numerics differences due to different distribution -He2_ddapc_constraint-2.inp -# Numerics differences due to different distribution -He2_ddapc_constraint-3.inp -# Numerics differences due to different distribution -He2_none_full_inverse.inp -# Numerics differences due to different distribution -H2O-geo-ot-mols.inp -# Numerics differences due to different distribution -sic_ddapc_rt.inp -# Numerics differences due to different distribution -He2_ddapc_constraint-4.inp -# reset numerics, fix upper limits in multiply -He2_ddapc_constraint-3.inp -# reset numerics, fix upper limits in multiply -H2O-geo-ot-mols.inp -# reset numerics, fix upper limits in multiply -sic_ddapc_rt.inp -# -He2_ddapc_constraint-3.inp -# -sic_ddapc_rt.inp -# -H2O-geo-ot-mols.inp -# Numerics introduced by major QS refactoring -He2_ddapc_constraint.inp -# Numerics introduced by major QS refactoring -He2_ddapc_constraint-2.inp -# Numerics introduced by major QS refactoring -He2_ddapc_constraint-3.inp -# Numerics introduced by major QS refactoring -He2_none_full_inverse.inp -# Numerics introduced by major QS refactoring -sic_ddapc_rt.inp -# reset after merge of qs refactoring branch merge -He2_none_full_single.inp -# bug fix in et_coupling.F (computation of Wda) -H2-diffBECKE-ET_coupling.inp -# Numerics due to new local multiplication. -He2_ddapc_constraint.inp -# Numerics due to new local multiplication. -He2_ddapc_constraint-2.inp -# Numerics due to new local multiplication. -He2_ddapc_constraint-3.inp -# Numerics due to new local multiplication. -He2_none_full_inverse.inp -# Numerics due to new local multiplication. -sic_ddapc_rt.inp -# Numerics due to new local multiplication. -He2_ddapc_constraint-4.inp -# Numerics -H2O-geo-ot-mols.inp -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -H+solv1.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -He2_ddapc_constraint-4.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -# -He2_ddapc_constraint.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -sic_ddapc_rt.inp - -# numerics -H+-bloechl.inp -H2O-bloechl-Spl.inp -H2O-solv.inp -He2H-bloechl-md.inp -H2O-bloechl-restraint.inp -He2H-bloechl.inp -H2O-bloechl.inp -sic_ddapc_rt.inp -He2_ddapc_constraint-3.inp -spin_restraint.inp -He3_multi_ddapc.inp -crys_per_qmmm_spln.inp -acn-conn-1.inp -crys_per_qmmm_anal.inp -driver.inp -driver-restart.inp -# extended GTH pseudopotentials -He2_ddapc_constraint-2.inp -# extended GTH pseudopotentials -He2_ddapc_constraint-3.inp -# extended GTH pseudopotentials -He2_none_full_single.inp -# extended GTH pseudopotentials -He2_none_full_inverse.inp -# extended GTH pseudopotentials -H2O-geo-ot-mols.inp -# extended GTH pseudopotentials -sic_ddapc_rt.inp -# extended GTH pseudopotentials -He2_ddapc_constraint-4.inp -He2_ddapc_constraint.inp -# Sensitive to multiplication order -sic_ddapc_rt.inp# -C2H4-init.inp -# -C2H4.inp -# -He2_ddapc_constraint.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none.inp -# -He2_none_full_all.inp -# -He2_none_full_single.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -H2O-geo-ot-mols.inp -# -H2O-geo-ot-pdos.inp -# -H2O-geo-pdos.inp -# -H2O-geo-pdos_comp.inp -# -H2O-geo-ot-pdos-lumo-comp.inp -# -H2O-geo-pdos_comp_list.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -# -H2-BECKE-MD.inp -# -H2-diffBECKE-ET_coupling.inp -# -sic_energy.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-ot-evals.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-ot-mols.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-ot-pdos.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-pdos.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-pdos_comp.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-ot-pdos-lumo-comp.inp -# improved BFGS and CELL_OPT, new defaults -H2O-geo-pdos_comp_list.inp -# stabilize BFGS with model Hessian -H2O-geo-ot-evals.inp -# stabilize BFGS with model Hessian -H2O-geo-ot-mols.inp -# stabilize BFGS with model Hessian -H2O-geo-ot-pdos.inp -# stabilize BFGS with model Hessian -H2O-geo-pdos.inp -# stabilize BFGS with model Hessian -H2O-geo-pdos_comp.inp -# stabilize BFGS with model Hessian -H2O-geo-ot-pdos-lumo-comp.inp -# stabilize BFGS with model Hessian -H2O-geo-pdos_comp_list.inp -# reset numerics -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_none_full_inverse.inp -sic_ddapc_rt.inp -# more numerics -He2_ddapc_constraint-4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-ot-evals.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-ot-mols.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-ot-pdos.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-pdos.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-pdos_comp.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-ot-pdos-lumo-comp.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-geo-pdos_comp_list.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp -# -H2O-geo-ot-evals.inp -# -sic_ddapc_rt.inp -# -He2_ddapc_constraint-4.inp -#change in numerics -He2_ddapc_constraint-3.inp.out -# -He2_ddapc_constraint-3.inp -#do not accumulate shift in outer scf preconditioner -He2_ddapc_constraint.inp -He2_ddapc_constraint-2.inp -He2_ddapc_constraint-3.inp -He2_none.inp -#do not accumulate shift in outer scf preconditioner -He2_ddapc_constraint-4.inp -He2_ddapc_constraint-2.inp -# fix roundoff NaNs -He_a_x.inp -He_a_y.inp -He_a_z.inp -#New FULL_SINGLE_INVERSE -He2_none_full_inverse.inp -H2-diffBECKE-ET_coupling.inp -#improvements to full_single inverse -He2_none_full_inverse.inp -#improvements to full_single inverse -H2-diffBECKE-ET_coupling.inp -reset tests for vector transfer -H2-diffBECKE-ET_coupling.inp -new defaults for preconditioner -He2_none_full_all.inp -He2_none_full_inverse.inp -new defaults for preconditioner -H2-diffBECKE-ET_coupling.inp -# fix for generalized arnoldi ev -He2_none_full_inverse.inp -# -He2_ddapc_constraint-2.inp -# -He2_ddapc_constraint-3.inp -# -He2_none_full_inverse.inp diff --git a/tests/QS/regtest-p-efield/TEST_FILES_RESET b/tests/QS/regtest-p-efield/TEST_FILES_RESET deleted file mode 100644 index ada330db91..0000000000 --- a/tests/QS/regtest-p-efield/TEST_FILES_RESET +++ /dev/null @@ -1,43 +0,0 @@ -# -# Numerics -H2O-field-gopt.inp -H2O-field-gopt-lsd.inp -# extended GTH pseudopotentials -H2O-field-gopt.inp -# extended GTH pseudopotentials -H2O-field-gopt-lsd.inp -# -H2O-field-gopt.inp -# -H2O-field-gopt-lsd.inp -# -H2O-field.inp -# -H2O-field-lsd.inp -# improved BFGS and CELL_OPT, new defaults -H2O-field-gopt.inp -# improved BFGS and CELL_OPT, new defaults -H2O-field-gopt-lsd.inp -# stabilize BFGS with model Hessian -H2O-field-gopt.inp -# stabilize BFGS with model Hessian -H2O-field-gopt-lsd.inp -# more numerics -H2O-field-gopt-lsd.inp -H2O-field-gopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-field-gopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-field-gopt-lsd.inp -# -H2O-field-gopt.inp -# new corrected implementation -H2O-field-gopt-lsd.inp -H2O-field-gopt.inp -# change sign of e-field -H2O-field-gopt.inp -H2O-field-gopt-lsd.inp -H2O-field.inp -H2O-field-lsd.inp -HF-field.inp -HF-field-gopt.inp diff --git a/tests/QS/regtest-pao-1/TEST_FILES_RESET b/tests/QS/regtest-pao-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-pao-2/TEST_FILES_RESET b/tests/QS/regtest-pao-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-pao-3/TEST_FILES_RESET b/tests/QS/regtest-pao-3/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-pao-4/TEST_FILES_RESET b/tests/QS/regtest-pao-4/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-pexsi/TEST_FILES_RESET b/tests/QS/regtest-pexsi/TEST_FILES_RESET deleted file mode 100644 index 0003186aaa..0000000000 --- a/tests/QS/regtest-pexsi/TEST_FILES_RESET +++ /dev/null @@ -1,16 +0,0 @@ -test_pexsi_md.inp -test_pexsi.inp -test_entropic_pexsi.inp - -# -test_pexsi.inp -# -test_entropic_pexsi.inp -# -rho_mixing_pexsi.inp -# -test_pexsi_md.inp -# -test_pexsi.inp -# -rho_mixing_pexsi.inp diff --git a/tests/QS/regtest-plus_u/TEST_FILES_RESET b/tests/QS/regtest-plus_u/TEST_FILES_RESET deleted file mode 100644 index 9ac422d355..0000000000 --- a/tests/QS/regtest-plus_u/TEST_FILES_RESET +++ /dev/null @@ -1,601 +0,0 @@ -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# CODATA 2006 -H2O-rks-diag.inp -H2O-rks-otcg.inp -H2O-uks-diag.inp -H2O-uks-otcg.inp -# Mulliken -H2O-rks-diag.inp -H2O-rks-otcg.inp -H2O-uks-diag.inp -H2O-uks-otcg.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-diag-mulliken.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-diag-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# constant rootpi corrected -H2O-rks-otcg.inp -H2O-uks-otcg.inp -H2O-rks-otcg-mulliken.inp -H2O-uks-otcg-mulliken.inp -# more numerics rootpi -H2O-rks-diag.inp -# numerics SQRT(pi) -> rootpi and same for oorootpi -H2O-rks-diag.inp -H2O-rks-otcg.inp -H2O-rks-otcg-mulliken.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# more numerics: NAG -H2O-uks-diag.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -#numerics parallel bfgs -H2O-rks-otcg.inp -H2O-uks-otcg.inp -H2O-rks-otcg-mulliken.inp -H2O-uks-otcg-mulliken.inp -# -H2O-uks-diag.inp -# unified cube_center -H2O-rks-diag.inp -# unified cube_center -H2O-rks-otcg.inp -# unified cube_center -H2O-uks-diag.inp -# unified cube_center -H2O-uks-otcg.inp -# unified cube_center -H2O-rks-otcg-mulliken.inp -# unified cube_center -H2O-uks-otcg-mulliken.inp -#NL PP rewrite -H2O-rks-diag.inp -H2O-rks-diag-mulliken.inp -H2O-rks-otcg.inp -H2O-rks-otcg-mulliken.inp -H2O-uks-diag.inp -H2O-uks-diag-mulliken.inp -H2O-uks-otcg.inp -H2O-uks-otcg-mulliken.inp -# New initial guess ATOMIC -H2O-rks-diag.inp -# New initial guess ATOMIC -H2O-rks-otcg.inp -# New initial guess ATOMIC -H2O-uks-diag.inp -# New initial guess ATOMIC -H2O-uks-otcg.inp -# New initial guess ATOMIC -H2O-rks-diag-mulliken.inp -# New initial guess ATOMIC -H2O-rks-otcg-mulliken.inp -# New initial guess ATOMIC -H2O-uks-diag-mulliken.inp -# New initial guess ATOMIC -H2O-uks-otcg-mulliken.inp -# FFTW changes -H2O-rks-diag.inp -# FFTW changes -H2O-rks-otcg.inp -# FFTW changes -H2O-uks-diag.inp -# FFTW changes -H2O-uks-otcg.inp -# FFTW changes -H2O-rks-otcg-mulliken.inp -# FFTW changes -H2O-uks-otcg-mulliken.inp -# reset for FFT patch -H2O-rks-diag.inp -# reset for FFT patch -H2O-rks-otcg.inp -# reset for FFT patch -H2O-uks-diag.inp -# reset for FFT patch -H2O-uks-otcg.inp -# reset for FFT patch -H2O-rks-otcg-mulliken.inp -# reset for FFT patch -H2O-uks-otcg-mulliken.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# Refactoring of qs_core_hamiltonian -H2O-rks-otcg.inp -# Refactoring of qs_core_hamiltonian -H2O-uks-diag.inp -# Refactoring of qs_core_hamiltonian -H2O-uks-otcg.inp -# Refactoring of qs_core_hamiltonian -H2O-rks-otcg-mulliken.inp -# Refactoring of qs_core_hamiltonian -H2O-uks-otcg-mulliken.inp -# more numerics -H2O-rks-diag.inp -# speedup changes for core_ppl -H2O-rks-otcg.inp -# speedup changes for core_ppl -H2O-uks-diag.inp -# speedup changes for core_ppl -H2O-uks-otcg.inp -# speedup changes for core_ppl -H2O-rks-otcg-mulliken.inp -# speedup changes for core_ppl -H2O-uks-otcg-mulliken.inp -# speedup changes for core_ppl -H2O-rks-diag.inp -# -H2O-rks-diag.inp -H2O-uks-diag.inp -H2O-rks-otcg.inp -H2O-uks-otcg.inp -2O-rks-otcg-mulliken.inp -H2O-uks-otcg-mulliken.inp -#syevd -H2O-rks-otcg-mulliken.inp -# FFTW3 now plans to use SSE by default -H2O-rks-otcg.inp -# FFTW3 now plans to use SSE by default -H2O-uks-otcg.inp -# FFTW3 now plans to use SSE by default -H2O-rks-otcg-mulliken.inp -# FFTW3 now plans to use SSE by default -H2O-uks-otcg-mulliken.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-uks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# Numerics changes due to different distributions -H2O-rks-otcg.inp -# Numerics changes due to different distributions -H2O-uks-otcg.inp -# Numerics changes due to different distributions -H2O-rks-otcg-mulliken.inp -# Numerics changes due to different distributions -H2O-uks-otcg-mulliken.inp -# Simplification and 20x speedup for Lowdin -H2O-rks-otcg-lowdin.inp -H2O-uks-otcg-lowdin.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-rks-diag.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-rks-otcg.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-uks-diag.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-uks-otcg.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-rks-otcg-mulliken.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-uks-otcg-mulliken.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-rks-otcg-lowdin.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-uks-diag-lowdin.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-uks-otcg-lowdin.inp -# fm to dbcsr -H2O-rks-diag.inp -# fm to dbcsr -H2O-rks-otcg.inp -# fm to dbcsr -H2O-uks-otcg.inp -# fm to dbcsr -H2O-rks-otcg-mulliken.inp -# fm to dbcsr -H2O-uks-otcg-mulliken.inp -# fm to dbcsr -H2O-rks-otcg-lowdin.inp -# fm to dbcsr -H2O-uks-otcg-lowdin.inp -# atomic code: unrestricted calculations -H2O-rks-otcg.inp -# atomic code: unrestricted calculations -H2O-uks-diag.inp -# atomic code: unrestricted calculations -H2O-uks-otcg.inp -# atomic code: unrestricted calculations -H2O-rks-otcg-mulliken.inp -# atomic code: unrestricted calculations -H2O-uks-otcg-mulliken.inp -# atomic code: unrestricted calculations -H2O-rks-otcg-lowdin.inp -# atomic code: unrestricted calculations -H2O-uks-diag-lowdin.inp -# atomic code: unrestricted calculations -H2O-uks-otcg-lowdin.inp -# convert mo_derivs to dbcsr -H2O-rks-otcg.inp -# convert mo_derivs to dbcsr -H2O-uks-otcg.inp -# convert mo_derivs to dbcsr -H2O-rks-otcg-mulliken.inp -# convert mo_derivs to dbcsr -H2O-uks-otcg-mulliken.inp -# convert mo_derivs to dbcsr -H2O-rks-otcg-lowdin.inp -# convert mo_derivs to dbcsr -H2O-uks-otcg-lowdin.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# Numerics -H2O-rks-otcg.inp -# Numerics -H2O-uks-otcg.inp -# Numerics -H2O-rks-otcg-mulliken.inp -# Numerics -H2O-uks-otcg-mulliken.inp -# Numerics -H2O-rks-otcg-lowdin.inp -# Numerics -H2O-uks-otcg-lowdin.inp -# -H2O-rks-otcg-lowdin.inp -# Numerics due to DBCSR images. -H2O-rks-otcg.inp -# Numerics due to DBCSR images. -H2O-uks-otcg.inp -# Numerics due to DBCSR images. -H2O-rks-otcg-mulliken.inp -# Numerics due to DBCSR images. -H2O-uks-otcg-mulliken.inp -# Numerics due to DBCSR images. -H2O-rks-otcg-lowdin.inp -# Numerics due to DBCSR images. -H2O-uks-otcg-lowdin.inp -# Numerics differences due to different distribution -H2O-rks-otcg.inp -# Numerics differences due to different distribution -H2O-uks-diag.inp -# Numerics differences due to different distribution -H2O-uks-otcg.inp -# Numerics differences due to different distribution -H2O-rks-otcg-mulliken.inp -# Numerics differences due to different distribution -H2O-uks-otcg-mulliken.inp -# Numerics differences due to different distribution -H2O-rks-otcg-lowdin.inp -# Numerics differences due to different distribution -H2O-uks-otcg-lowdin.inp -# Acceptable numerical noise due to recent changes -H2O-rks-diag.inp -# reset numerics, fix upper limits in multiply -H2O-rks-otcg.inp -# reset numerics, fix upper limits in multiply -H2O-uks-otcg.inp -# reset numerics, fix upper limits in multiply -H2O-rks-otcg-mulliken.inp -# reset numerics, fix upper limits in multiply -H2O-uks-otcg-mulliken.inp -# reset numerics, fix upper limits in multiply -H2O-rks-otcg-lowdin.inp -# reset numerics, fix upper limits in multiply -H2O-uks-otcg-lowdin.inp -# -H2O-rks-otcg.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# Numerics introduced by major QS refactoring -H2O-rks-diag.inp -# Numerics introduced by major QS refactoring -H2O-rks-otcg.inp -# Numerics introduced by major QS refactoring -H2O-uks-diag.inp -# Numerics introduced by major QS refactoring -H2O-uks-otcg.inp -# Numerics introduced by major QS refactoring -H2O-rks-otcg-mulliken.inp -# Numerics introduced by major QS refactoring -H2O-uks-otcg-mulliken.inp -# Numerics introduced by major QS refactoring -H2O-rks-otcg-lowdin.inp -# Numerics introduced by major QS refactoring -H2O-uks-otcg-lowdin.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# fix a missing restart.. -H2O-rks-otcg-lowdin.inp -# further test of the reset feature of the new regtest -H2O-rks-otcg-lowdin.inp -H2O-uks-otcg.inp -# DBCSR Numerics -H2O-uks-otcg-lowdin.inp -# Bug fix for spin-polarised calculations -H2O-uks-u_ramping.inp -# Numerics due to new local multiplication. -H2O-rks-otcg.inp -# Numerics due to new local multiplication. -H2O-uks-otcg.inp -# Numerics due to new local multiplication. -H2O-rks-otcg-mulliken.inp -# Numerics due to new local multiplication. -H2O-uks-otcg-mulliken.inp -# Numerics due to new local multiplication. -H2O-uks-otcg-lowdin.inp -# Numerics due to new local multiplication. -H2O-rks-u_ramping.inp -# Numerics due to new local multiplication. -H2O-uks-u_ramping.inp -# extended GTH pseudopotentials -H2O-rks-otcg.inp -# extended GTH pseudopotentials -H2O-uks-diag.inp -# extended GTH pseudopotentials -H2O-uks-otcg.inp -# extended GTH pseudopotentials -H2O-rks-otcg-mulliken.inp -# extended GTH pseudopotentials -H2O-uks-otcg-mulliken.inp -# extended GTH pseudopotentials -H2O-uks-otcg-lowdin.inp -# extended GTH pseudopotentials -H2O-rks-u_ramping.inp -# extended GTH pseudopotentials -H2O-uks-u_ramping.inp -H2O-rks-diag.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-diag-mulliken.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-diag-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-rks-diag-lowdin.inp -# -H2O-rks-otcg-lowdin.inp -# -H2O-uks-diag-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# -H2O-rks-u_ramping.inp -# -H2O-uks-u_ramping.inp -# -H2O-rks-u_ramping_reset.inp -# -H2O-uks-u_ramping_reset.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-diag.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-otcg.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-diag.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-otcg.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-diag-mulliken.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-otcg-mulliken.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-diag-mulliken.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-otcg-mulliken.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-u_ramping.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-u_ramping.inp -# improved BFGS and CELL_OPT, new defaults -H2O-rks-u_ramping_reset.inp -# improved BFGS and CELL_OPT, new defaults -H2O-uks-u_ramping_reset.inp -# stabilize BFGS with model Hessian -H2O-rks-diag.inp -# stabilize BFGS with model Hessian -H2O-rks-otcg.inp -# stabilize BFGS with model Hessian -H2O-uks-diag.inp -# stabilize BFGS with model Hessian -H2O-uks-otcg.inp -# stabilize BFGS with model Hessian -H2O-rks-diag-mulliken.inp -# stabilize BFGS with model Hessian -H2O-rks-otcg-mulliken.inp -# stabilize BFGS with model Hessian -H2O-uks-diag-mulliken.inp -# stabilize BFGS with model Hessian -H2O-uks-otcg-mulliken.inp -# stabilize BFGS with model Hessian -H2O-rks-u_ramping.inp -# stabilize BFGS with model Hessian -H2O-uks-u_ramping.inp -# stabilize BFGS with model Hessian -H2O-rks-u_ramping_reset.inp -# stabilize BFGS with model Hessian -H2O-uks-u_ramping_reset.inp -# reset numerics -H2O-rks-otcg-mulliken.inp -H2O-rks-otcg.inp -H2O-rks-u_ramping.inp -H2O-rks-u_ramping_reset.inp -H2O-uks-otcg-lowdin.inp -H2O-uks-otcg-mulliken.inp -H2O-uks-otcg.inp -H2O-uks-u_ramping.inp -H2O-uks-u_ramping_reset.inp -# more numerics -H2O-rks-diag-mulliken.inp -H2O-rks-diag.inp -H2O-uks-diag.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-diag.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-otcg.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-diag.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-otcg.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-diag-mulliken.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-otcg-mulliken.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-diag-mulliken.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-otcg-mulliken.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-u_ramping.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-u_ramping.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-rks-u_ramping_reset.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-uks-u_ramping_reset.inp -# -H2O-rks-diag.inp -# -H2O-rks-otcg.inp -# -H2O-uks-diag.inp -# -H2O-uks-otcg.inp -# -H2O-rks-diag-mulliken.inp -# -H2O-rks-otcg-mulliken.inp -# -H2O-uks-otcg-mulliken.inp -# -H2O-rks-diag-lowdin.inp -# -H2O-uks-otcg-lowdin.inp -# -H2O-rks-u_ramping.inp -# -H2O-uks-u_ramping.inp -# -H2O-rks-u_ramping_reset.inp -# -H2O-uks-u_ramping_reset.inp -#do not accumulate shift in outer scf preconditioner -H2O-rks-u_ramping.inp -#do not accumulate shift in outer scf preconditioner -H2O-uks-u_ramping.inp -#do not accumulate shift in outer scf preconditioner -H2O-rks-u_ramping_reset.inp -#do not accumulate shift in outer scf preconditioner -H2O-uks-u_ramping_reset.inp diff --git a/tests/QS/regtest-pod/TEST_FILES_RESET b/tests/QS/regtest-pod/TEST_FILES_RESET deleted file mode 100644 index d3a89a4e63..0000000000 --- a/tests/QS/regtest-pod/TEST_FILES_RESET +++ /dev/null @@ -1,5 +0,0 @@ -ethylene-pbe-4A.inp -furane-pbe-4A.inp -hellium-pbe-3A.inp -hellium-pbe-4A.inp -hellium-pbe-5A.inp diff --git a/tests/QS/regtest-polar/TEST_FILES_RESET b/tests/QS/regtest-polar/TEST_FILES_RESET deleted file mode 100644 index 6ac9553ba2..0000000000 --- a/tests/QS/regtest-polar/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# Enter input files to reset diff --git a/tests/QS/regtest-properties/resp/TEST_FILES_RESET b/tests/QS/regtest-properties/resp/TEST_FILES_RESET deleted file mode 100644 index 7c504ea260..0000000000 --- a/tests/QS/regtest-properties/resp/TEST_FILES_RESET +++ /dev/null @@ -1,13 +0,0 @@ -# -CH3OH_nonperiodic.inp -# -CH3OH_periodic.inp -# -graphite.inp -# -#adding of normalization factor -CH3OH_periodic.inp -# -graphite.inp -# Changed default table from Cambridge to UFF -CH3OH_periodic_repeat.inp diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES_RESET deleted file mode 100644 index 94129e1520..0000000000 --- a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES_RESET +++ /dev/null @@ -1,37 +0,0 @@ -# improved accuracy in computing the Hartree energy. -Ar_periodic.inp -Ar_mixed_periodic_aa_planar.inp -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -Ar_periodic.inp -Ar_mixed_periodic_aa_planar.inp -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# use rho_elec - rho_core to evaluate the dielectric constant -Ar_periodic.inp -Ar_mixed_periodic_aa_planar.inp - -# consider extra contribution to the Hartree energy attributed to Dirichlet type constraints -Ar_mixed_periodic_aa_planar.inp -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# perform less fft/dct -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# completely revised constructing dbc -Ar_mixed_periodic_aa_planar.inp -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# deal with missing grid points while perfroming dct -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp - -# reduce cutoff -Ar_mixed_cuboidal.inp -Ar_mixed_cylindrical.inp diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES_RESET deleted file mode 100644 index 5833e324e3..0000000000 --- a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES_RESET +++ /dev/null @@ -1,45 +0,0 @@ -# improved accuracy in computing the Hartree energy. -Ar_mixed_periodic_planar.inp -Ar_mixed_periodic_cuboidal.inp -Ar_mixed_periodic_cylindrical.inp -Ar_neumann.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -Ar_mixed_periodic_planar.inp -Ar_mixed_periodic_cuboidal.inp -Ar_mixed_periodic_cylindrical.inp -Ar_neumann.inp - -# bugfix in constructing arbitrary planar regions and improve tiling of such regions. -Ar_mixed_periodic_planar.inp - -# use rho_elec - rho_core to evaluate the dielectric constant -Ar_mixed_periodic_planar.inp -Ar_mixed_periodic_cuboidal.inp -Ar_mixed_periodic_cylindrical.inp - -# consider extra contribution to the Hartree energy attributed to Dirichlet type constraints -Ar_mixed_periodic_planar.inp -Ar_mixed_periodic_cuboidal.inp -Ar_mixed_periodic_cylindrical.inp - -# -Ar_mixed_periodic_planar.inp - -# Fixed NaNs from ACOS -Ar_mixed_periodic_planar.inp - -# completely revised constructing dbc -Ar_mixed_periodic_planar.inp -Ar_mixed_periodic_cuboidal.inp -Ar_mixed_periodic_cylindrical.inp - -# deal with missing grid points while performing dct -Ar_neumann.inp - -# adjust smoothing width -Ar_mixed_periodic_cuboidal.inp - -# reduce cutoff -Ar_neumann.inp - diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES_RESET deleted file mode 100644 index 07fa6ae50d..0000000000 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES_RESET +++ /dev/null @@ -1,39 +0,0 @@ -# improved accuracy in computing the Hartree energy. -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# bugfix in constructing arbitrary planar regions and improve tiling of such regions. -Ar_mixed_planar.inp - -# consider extra contribution to the Hartree energy attributed to Dirichlet type constraints -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# Fixed NaNs in ACOS -Ar_mixed_planar.inp - -# perform less fft/dct -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# completely revised constructing dbc -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# deal with missing grid points while performing dct -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp -Ar_mixed_aa_planar-ns_cell.inp - -# reduce cutoff -Ar_mixed_aa_planar.inp -Ar_mixed_planar.inp diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES_RESET deleted file mode 100644 index 43bd2b8aa0..0000000000 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES_RESET +++ /dev/null @@ -1,13 +0,0 @@ -# improved accuracy in computing the Hartree energy. -H2O_periodic.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -H2O_periodic.inp -# -H2plus2_implicit_md.inp -# -Hplus_dbl_cstr_md.inp - -# completely revised constructing dbc -H2O_dbl_cstr_otcg.inp -Hplus_dbl_cstr_md.inp diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES_RESET deleted file mode 100644 index 8b6009390a..0000000000 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES_RESET +++ /dev/null @@ -1,21 +0,0 @@ -# improved accuracy in computing the Hartree energy. -H2O_mixed_periodic_aa_planar.inp -H2O_mixed_periodic_planar.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -H2O_mixed_periodic_aa_planar.inp -H2O_mixed_periodic_planar.inp - -# bugfix in constructing arbitrary planar regions and improve tiling of such regions. -H2O_mixed_periodic_planar.inp - -# consider extra contribution to the Hartree energy attributed to Dirichlet type constraints -H2O_mixed_periodic_aa_planar.inp -H2O_mixed_periodic_planar.inp - -# Fix NaNs from ACOS -H2O_mixed_periodic_planar.inp - -# completely revised constructing dbc -H2O_mixed_periodic_aa_planar.inp -H2O_mixed_periodic_planar.inp diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES_RESET b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES_RESET deleted file mode 100644 index f584e71467..0000000000 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES_RESET +++ /dev/null @@ -1,18 +0,0 @@ -# improved accuracy in computing the Hartree energy. -H2O_mixed_periodic_cuboidal.inp -H2O_mixed_periodic_cylindrical.inp - -# properly include the dielectric contribution to the Hamiltonian, v_eps. -H2O_mixed_periodic_cuboidal.inp -H2O_mixed_periodic_cylindrical.inp - -# consider extra contribution to the Hartree energy attributed to Dirichlet type constraints -H2O_mixed_periodic_cuboidal.inp -H2O_mixed_periodic_cylindrical.inp - -# completely revised constructing dbc -H2O_mixed_periodic_cuboidal.inp -H2O_mixed_periodic_cylindrical.inp - -# reduce cutoff -H2O_mixed_periodic_cylindrical.inp diff --git a/tests/QS/regtest-rel/TEST_FILES_RESET b/tests/QS/regtest-rel/TEST_FILES_RESET deleted file mode 100644 index b82e37dff4..0000000000 --- a/tests/QS/regtest-rel/TEST_FILES_RESET +++ /dev/null @@ -1,12 +0,0 @@ -# -# add files to be reset here -# -# bug fix scZORAMP -h2o-3.inp -h2o-4.inp -#change in numerics -h2o-5.inp.out -# -h2o-5.inp -# -h2o-5.inp diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES_RESET b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES_RESET deleted file mode 100644 index 1e897003f8..0000000000 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# Changed default values in WFC_GPW -RI_laplace_MP2_H2O.inp -RI_laplace_MP2_CH3.inp diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES_RESET b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES_RESET deleted file mode 100644 index 1e897003f8..0000000000 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# Changed default values in WFC_GPW -RI_laplace_MP2_H2O.inp -RI_laplace_MP2_CH3.inp diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES_RESET b/tests/QS/regtest-ri-mp2/TEST_FILES_RESET deleted file mode 100644 index 6b2619db6f..0000000000 --- a/tests/QS/regtest-ri-mp2/TEST_FILES_RESET +++ /dev/null @@ -1,3 +0,0 @@ -# Changed default values in WFC_GPW -RI_MP2_H2O.inp -RI_MP2_CH3.inp diff --git a/tests/QS/regtest-ri-rpa-axk/TEST_FILES_RESET b/tests/QS/regtest-ri-rpa-axk/TEST_FILES_RESET deleted file mode 100644 index cf8f74518b..0000000000 --- a/tests/QS/regtest-ri-rpa-axk/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -# Use Obara-Saika overlap matrix elements and MME for 2c Coulomb integrals -RPA_AXK_H2O.inp diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES_RESET b/tests/QS/regtest-ri-rpa/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-rma-3D/TEST_FILES_RESET b/tests/QS/regtest-rma-3D/TEST_FILES_RESET deleted file mode 100644 index 9f6cf5953a..0000000000 --- a/tests/QS/regtest-rma-3D/TEST_FILES_RESET +++ /dev/null @@ -1,14 +0,0 @@ -# -H2O-32-dftb-ls-2_mult.inp -# -H2O-32-dftb-ls-2.inp -# -H2-big-nimages.inp -# -H2O-OT-ASPC-1.inp -# -H2O_grad_gpw.inp -# -OH-H2O-bsse.inp -# -H2O-6.inp diff --git a/tests/QS/regtest-rma/TEST_FILES_RESET b/tests/QS/regtest-rma/TEST_FILES_RESET deleted file mode 100644 index 9764af0903..0000000000 --- a/tests/QS/regtest-rma/TEST_FILES_RESET +++ /dev/null @@ -1,18 +0,0 @@ -# -H2O-32-dftb-ls-2_mult.inp -# -H2O-32-dftb-ls-2.inp -# -H2-big-nimages.inp -# -H2-big-nimages_clusters.inp -# -H2O-OT-ASPC-1.inp -# -H2O_grad_gpw.inp -# -H2O-OT-ASPC-1_clusters.inp -# -OH-H2O-bsse.inp -# -H2O-6.inp diff --git a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES_RESET b/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES_RESET deleted file mode 100644 index 5e978607ee..0000000000 --- a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -# reset wrong reference test of Merlin-ssmp -Cubic_RPA_2x_H2_check_filtering.inp -# change computation of matrix elements -Cubic_RPA_H2O_standard.inp -Cubic_RPA_H2O_check_filtering.inp -Cubic_RPA_H2O_check_group_sizes.inp -Cubic_RPA_2x_H2_check_filtering.inp -Cubic_RPA_CH3.inp diff --git a/tests/QS/regtest-rpa-lr/TEST_FILES_RESET b/tests/QS/regtest-rpa-lr/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-rs-dhft/TEST_FILES_RESET b/tests/QS/regtest-rs-dhft/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-rtp-1/TEST_FILES_RESET b/tests/QS/regtest-rtp-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-rtp-2/TEST_FILES_RESET b/tests/QS/regtest-rtp-2/TEST_FILES_RESET deleted file mode 100644 index daa92d60f4..0000000000 --- a/tests/QS/regtest-rtp-2/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -#bug fix for efield forces -H2-emd-efield.inp -# -H2-emd_ETRS_ARNOLDI.inp diff --git a/tests/QS/regtest-rtp-3/TEST_FILES_RESET b/tests/QS/regtest-rtp-3/TEST_FILES_RESET deleted file mode 100644 index 3e8f837610..0000000000 --- a/tests/QS/regtest-rtp-3/TEST_FILES_RESET +++ /dev/null @@ -1,2 +0,0 @@ -#bugfix arnoldi -wfn_mix_loc-1.inp diff --git a/tests/QS/regtest-sccs-1/TEST_FILES_RESET b/tests/QS/regtest-sccs-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sccs-2/TEST_FILES_RESET b/tests/QS/regtest-sccs-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sccs-3/TEST_FILES_RESET b/tests/QS/regtest-sccs-3/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-slab/TEST_FILES_RESET b/tests/QS/regtest-slab/TEST_FILES_RESET deleted file mode 100644 index dd38c91060..0000000000 --- a/tests/QS/regtest-slab/TEST_FILES_RESET +++ /dev/null @@ -1,36 +0,0 @@ -# -#do not accumulate shift in outer scf preconditioner -hbn3_1h2o_ff.inp -#do not accumulate shift in outer scf preconditioner -hbn3_1h2o_ff_pyz.inp -#do not accumulate shift in outer scf preconditioner -hbn3_1h2o_dipcor_ff.inp -#do not accumulate shift in outer scf preconditioner -hbn3_1h2o_dipcor_ff_pyz.inp -#do not accumulate shift in outer scf preconditioner -hbn3_1h2o_ff_pyz_2dps.inp -#improvements to full_single inverse -hbn3_1h2o_ff.inp -hbn3_1h2o_ff_pyz.inp -hbn3_1h2o_dipcor_ff.inp -hbn3_1h2o_dipcor_ff_pyz.inp -hbn3_1h2o_ff_pyz_2dps.inp -new defaults for preconditioner -hbn3_1h2o_ff.inp -hbn3_1h2o_ff_pyz.inp -new defaults for preconditioner -hbn3_1h2o_dipcor_ff.inp -hbn3_1h2o_dipcor_ff_pyz.inp -new defaults for preconditioner -hbn3_1h2o_ff_pyz_2dps.inp -#fix for generalized arnoldi ev -hbn3_1h2o_ff.inp -hbn3_1h2o_ff_pyz.inp -#fix for generalized arnoldi ev -hbn3_1h2o_dipcor_ff.inp -hbn3_1h2o_dipcor_ff_pyz.inp -hbn3_1h2o_ff_pyz_2dps.inp -#Berry dipole renormalization -hbn3_1h2o_ff_pyz.inp -hbn3_1h2o_dipcor_ff_pyz.inp -hbn3_1h2o_ff_pyz_2dps.inp diff --git a/tests/QS/regtest-sos-mp2-lr/TEST_FILES_RESET b/tests/QS/regtest-sos-mp2-lr/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sparsity/TEST_FILES_RESET b/tests/QS/regtest-sparsity/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET b/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET deleted file mode 100644 index 2298d5af29..0000000000 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET +++ /dev/null @@ -1,123 +0,0 @@ -# Enter input files to reset -nh3-issc-op-1.inp -# -nh3-issc-op-1.inp -# -nh3-issc-op-1.inp -# merged linres and ot preconditioner -ch4-gapw-issc-2.inp -# merged linres and ot preconditioner -no-gapw-issc-1.inp -# spherical harmonics reduce mem usage -no-gapw-issc-1.inp -#syevd -no-gapw-issc-1.inp -# -ch4-gapw-issc-2.inp -# -no-gapw-issc-1.inp -# -nh3-issc-op-1.inp -# -ch4-gapw-issc-2.inp -# -no-gapw-issc-1.inp -# -nh3-issc-op-1.inp -# GAPW memory reduction -no-gapw-issc-1.inp -# FFTW3 now plans to use SSE by default -no-gapw-issc-1.inp -# slight change in initial guess atomi -no-gapw-issc-1.inp -# -no-gapw-issc-1.inp -# -no-gapw-issc-1.inp -# -he-polar-1.inp -# -no-gapw-issc-1.inp -# -he-polar-1.inp -# changed eps to 1e-6 -ch4-gapw-issc-2.inp -# changed eps to 1e-6 -no-gapw-issc-1.inp -# changed eps to 1e-6 -ch4-gapw-issc-pso-1.inp -# -no-gapw-issc-1.inp -# turned on dbcsr_multiply_fm_fm_t -no-gapw-issc-1.inp -# fm to dbcsr -ch4-gapw-issc-2.inp -# fm to dbcsr -no-gapw-issc-1.inp -# atomic code: unrestricted calculations -no-gapw-issc-1.inp -# Numerics introduced by major QS refactoring -no-gapw-issc-1.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# -ch4-gapw-issc-2.inp -# -ch4-gapw-issc-pso-1.inp -# reset numerics -no-gapw-issc-1.inp -# -no-gapw-issc-1.inp -#do not accumulate shift in outer scf preconditioner -ch4-gapw-issc-2.inp -#improvements to full_single inverse -ch4-gapw-issc-2.inp -new defaults for preconditioner -ch4-gapw-issc-2.inp diff --git a/tests/QS/regtest-sto/TEST_FILES_RESET b/tests/QS/regtest-sto/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-sto/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-stress/TEST_FILES_RESET b/tests/QS/regtest-stress/TEST_FILES_RESET deleted file mode 100644 index 288619c162..0000000000 --- a/tests/QS/regtest-stress/TEST_FILES_RESET +++ /dev/null @@ -1,12 +0,0 @@ -# New initial guess ATOMIC -LiH-stress-lda-rks.inp -# New initial guess ATOMIC -LiH-stress-pbe-rks.inp -# -LiH-stress-lda-rks.inp -# -LiH-stress-lda-uks.inp -# -LiH-stress-pbe-rks.inp -# -LiH-stress-pbe-uks.inp diff --git a/tests/QS/regtest-sym-1/TEST_FILES_RESET b/tests/QS/regtest-sym-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sym-2/TEST_FILES_RESET b/tests/QS/regtest-sym-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sym-3/TEST_FILES_RESET b/tests/QS/regtest-sym-3/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sym-4/TEST_FILES_RESET b/tests/QS/regtest-sym-4/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-sym-5/TEST_FILES_RESET b/tests/QS/regtest-sym-5/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-tddfpt-2/TEST_FILES_RESET b/tests/QS/regtest-tddfpt-2/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-tddfpt-3/TEST_FILES_RESET b/tests/QS/regtest-tddfpt-3/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/QS/regtest-tddfpt-stda/TEST_FILES_RESET b/tests/QS/regtest-tddfpt-stda/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-tddfpt-stda/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/QS/regtest-tddfpt/TEST_FILES_RESET b/tests/QS/regtest-tddfpt/TEST_FILES_RESET deleted file mode 100644 index a9f1ef531f..0000000000 --- a/tests/QS/regtest-tddfpt/TEST_FILES_RESET +++ /dev/null @@ -1,162 +0,0 @@ -# Enter input files to reset -# -H2O_tddfpt-s-2.inp -# -H2O_tddfpt-t-2.inp -# -NO_tddfpt-s-2.inp -# -H2O_tddfpt-t-2.inp -# -NO_tddfpt-s-2.inp -# -NO_tddfpt-s-2.inp -# FFTW3 now plans to use SSE by default -H2O_tddfpt-s-1.inp -# FFTW3 now plans to use SSE by default -NO_tddfpt-s-1.inp -# FFTW3 now plans to use SSE by default -NO_tddfpt-s-2.inp -# slight change in initial guess atomic -NO_tddfpt-s-1.inp -NO_tddfpt-s-2.inp -NO_tddfpt-t-2.inp -NO_tddfpt-t-3.inp -# -NO_tddfpt-s-1.inp -# -NO_tddfpt-s-1.inp.out -# -NO_tddfpt-s-2.inp -# -NO_tddfpt-s-1.inp -# -NO_tddfpt-s-3.inp -# -NO_tddfpt-t-2.inp -# -NO_tddfpt-s-3.inp -# -NO_tddfpt-s-1.inp -NO_tddfpt-s-2.inp -NO_tddfpt-s-3.inp -NO_tddfpt-t-1.inp -NO_tddfpt-t-2.inp -NO_tddfpt-t-3.inp -# -NO_tddfpt-s-2.inp -# -H2O_tddfpt-t-1.inp -# -H2O_tddfpt-t-1.inp -# more to reset -H2O_tddfpt-t-1.inp -# fm to dbcsr -NO_tddfpt-t-1.inp -# fm to dbcsr -NO_tddfpt-s-3.inp -# atomic code: unrestricted calculations -H2O_tddfpt-s-1.inp -# atomic code: unrestricted calculations -NO_tddfpt-s-1.inp -# atomic code: unrestricted calculations -NO_tddfpt-t-1.inp -# atomic code: unrestricted calculations -NO_tddfpt-s-3.inp -# atomic code: unrestricted calculations -NO_tddfpt-t-3.inp -# numerics -NO_tddfpt-t-2.inp -# -H2O_tddfpt-s-1.inp -# Numerics -H2O_tddfpt-s-1.inp -# -H2O_tddfpt-s-1.inp -# -H2O_tddfpt-t-1.inp -# -NO_tddfpt-t-1.inp -# -NO_tddfpt-t-2.inp -# -H2O_tddfpt-t-3.inp -# -NO_tddfpt-s-3.inp -# -NO_tddfpt-t-3.inp -# -H2O_tddfpt-s-1.inp -# numerics -NO_tddfpt-s-1.inp -# Update of atomic weights -H2O_tddfpt-s-1.inp -# -H2O_tddfpt-s-1.inp -# -H2O_tddfpt-s-1.inp -# reset few regs w.r.t. several different compilers -H2O_tddfpt-t-1.inp -# more numerics -NO_tddfpt-t-1.inp -# reset after merge of qs refactoring branch merge -NO_tddfpt-t-3.inp -H2O_tddfpt-t-1.inp -# DBCSR Numerics -H2O_tddfpt-t-1.inp -# Numerics due to new local multiplication. -H2O_tddfpt-t-1.inp -# extended GTH pseudopotentials -NO_tddfpt-t-1.inp -# atomic properties -NO_tddfpt-t-3.inp -# -H2O_tddfpt-s-1.inp -# -NO_tddfpt-s-1.inp -# -NO_tddfpt-t-1.inp -# -H2O_tddfpt-s-2.inp -# -H2O_tddfpt-t-2.inp -# -NO_tddfpt-t-2.inp -# -H2O_tddfpt-s-3.inp -# -H2O_tddfpt-t-3.inp -# -NO_tddfpt-s-3.inp -# -NO_tddfpt-t-3.inp -H2O_tddfpt-t-1.inp -# bug fix LYP LSD -NO_tddfpt-t-1.inp -# -NO_tddfpt-t-1.inp -# -H2O_tddfpt-t-2.inp -# -NO_tddfpt-t-2.inp -# -H2O_tddfpt-t-3.inp -# -NO_tddfpt-s-3.inp -# -NO_tddfpt-t-3.inp -# -NO_tddfpt-t-3.inp -# -H2O_tddfpt-t-1.inp -# -NO_tddfpt-t-1.inp -# -NO_tddfpt-s-3.inp -NO_tddfpt-s-1.inp -NO_tddfpt-t-1.inp -NO_tddfpt-t-2.inp -NO_tddfpt-s-3.inp -NO_tddfpt-t-3.inp -# -NO_tddfpt-s-1.inp diff --git a/tests/QS/regtest-xc/TEST_FILES_RESET b/tests/QS/regtest-xc/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/QS/regtest-xc/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/SE/regtest-2-1/TEST_FILES_RESET b/tests/SE/regtest-2-1/TEST_FILES_RESET deleted file mode 100644 index 929e954966..0000000000 --- a/tests/SE/regtest-2-1/TEST_FILES_RESET +++ /dev/null @@ -1,641 +0,0 @@ -# -# -h2o.inp -# -h2o_lsd.inp -# -hf.inp -# -nh4.inp -# -st.inp -# -O2-ROKS.inp -# -hf_z.inp -# -h2o_meta.inp -# -h2o.inp -# -h2o_lsd.inp -# -hf.inp -# -nh4.inp -# -st.inp -# -O2-ROKS.inp -# -hf_z.inp -# -h2o_meta.inp -# -h2o_meta.inp -# numerics -h2o_meta.inp -# metadynamics decoupled from force calculation.. dependent only on MD -h2o_meta.inp -# Merging behavior of all optimizer. one more step of energy evaluation after convergence. -ch2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -nh4.inp -NO2-ROKS.inp -O2-ROKS.inp -st.inp -# reset MNDO after enabling calpar -c2h4.inp -H2O-MNDO.inp -hcn.inp -nh4.inp -O2-ROKS.inp -st.inp -# reset due to the use of calpar for AM1 and PM3 -ch2o.inp -ch4.inp -ch4-ot.inp -ch4-restart.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -h2o_meta.inp -h2op.inp -hf.inp -hf_z.inp -NO2-ROKS.inp -# -NO2-ROKS.inp -# switching to analytical gradients.. -h2o_meta.inp -# new integral module - numerics -NO2-ROKS.inp -# CODATA 2006 -b2h6_pm6.inp -c2h4.inp -ch2o.inp -ch2o_pm6.inp -ch4.inp -ch4-ot.inp -ch4-restart.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -h2o_meta.inp -H2O-MNDO.inp -H2O-PDDG.inp -h2op.inp -hcn.inp -hcn_pm6.inp -hf.inp -hf_z.inp -md.inp -nh4.inp -NO2-ROKS.inp -O2-ROKS.inp -st.inp -# fix dp in parameter -H2O-PDDG.inp -# new integral module -NO2-ROKS.inp -# reset: new fock1 -md.inp -# numerics after new FOCK matrix construction -md.inp -# numerics -hcl_ot.inp -ZrF2-PM6.inp -# bug fix analytical derivatives core-core -b2h6_pm6.inp -ch2o_pm6.inp -hcn_pm6.inp -O2-ROKS-PM6.inp -Pt-cis-2xpet3Cl2.inp -Pt-cis-2xpet3Cl2-si.inp -Pt-cis-2xpet3Cl2-si-noc.inp -# new taper function -md.inp -scan_zn_1w_cp2k.inp -# new taper -md.inp -scan_zn_1w_cp2k.inp -# numerics -ch2o.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -H2O-MNDO.inp -H2O-PDDG.inp -h2op.inp -hcn.inp -md.inp -nh4.inp -st.inp -# numerics -hcl_ot.inp -# -md.inp -scan_zn_1w_cp2k.inp -# numerical instabilities -hcl_ot.inp -# numerics -hcl_ot.inp -# ASPC reset -h2o.inp -# ASPC reset -h2o_lsd.inp -# ASPC reset -hf.inp -# ASPC reset -nh4.inp -# ASPC reset -st.inp -# ASPC reset -O2-ROKS.inp -# ASPC reset -hf_z.inp -# ASPC reset -h2o_meta.inp -# ASPC reset -b2h6_pm6.inp -# ASPC reset -ch2o_pm6.inp -# ASPC reset -hcn_pm6.inp -# ASPC reset -O2-ROKS-PM6.inp -# ASPC reset -hcl.inp -# ASPC reset -hcl_ot.inp -# ASPC reset -hcl_z.inp -# ASPC reset -CH3Cl2.inp -# ASPC reset -c2h5cl.inp -# ASPC reset -sio2.inp -# New initial guess ATOMIC -c2h4.inp -# New initial guess ATOMIC -ch2o.inp -# New initial guess ATOMIC -h2op.inp -# New initial guess ATOMIC -hcn.inp -# New initial guess ATOMIC -st.inp -# New initial guess ATOMIC -ch4-ot.inp -# New initial guess ATOMIC -h2o_lsd-ot.inp -# New initial guess ATOMIC -H2O-PDDG.inp -# New initial guess ATOMIC -b2h6_pm6.inp -# New initial guess ATOMIC -ch2o_pm6.inp -# New initial guess ATOMIC -md.inp -# New initial guess ATOMIC -Pt-cis-2xpet3Cl2.inp -# New initial guess ATOMIC -Pt-cis-2xpet3Cl2-si.inp -# New initial guess ATOMIC -Pt-cis-2xpet3Cl2-si-noc.inp -# New initial guess ATOMIC -stp1.inp -# New initial guess ATOMIC -stp2.inp -# New initial guess ATOMIC -stp3.inp -# New initial guess ATOMIC -stp4.inp -# New initial guess ATOMIC -stp5.inp -# New initial guess ATOMIC -stp6.inp -# More on initial guess ATOMIC -zn_1w_debug.inp -# more resets after change on GUESS -scan_zn_1w_cp2k.inp -# numerics -md.inp -# numerics -md.inp -# New wfn extrapolation -ch2o.inp -h2o.inp -h2o_lsd.inp -hf.inp -nh4.inp -st.inp -O2-ROKS.inp -h2o_meta.inp -b2h6_pm6.inp -ch2o_pm6.inp -hcn_pm6.inp -O2-ROKS-PM6.inp -hcl.inp -hcl_ot.inp -hcl_z.inp -CH3Cl2.inp -c2h5cl.inp -sio2.inp -scan_zn_1w_cp2k.inp -zn_1w_debug.inp - -# bug fixes -H2O-32.inp -# substitution sm -> dbcsr -hcl_ot.inp -# substitution sm -> dbcsr -ZrF2-PM6.inp -# substitution sm -> dbcsr -zn_1w_debug.inp -# -ch4-ot.inp -# -ch4-ot.inp -# -hcl_ot.inp -# -ZrF2-PM6.inp -# -zn_1w_debug.inp -# bug fix DOF for linear molecules -hcl.inp -hcl_ot.inp -hcl_z.inp -# -zn_1w_debug.inp -# bug fix dof for linear mol/single atoms -hcl.inp -hcl_ot.inp -hcl_z.inp -# Numerics changes due to different distributions -ch4-ot.inp -# Numerics changes due to different distributions -ZrF2-PM6.inp -# -hcl_ot.inp -# -zn_1w_debug.inp -# -FeH_1cat.inp -# turned on dbcsr_multiply_fm_fm_t -ch4-ot.inp -# turned on dbcsr_multiply_fm_fm_t -hcl_ot.inp -# turned on dbcsr_multiply_fm_fm_t -ZrF2-PM6.inp -# turned on dbcsr_multiply_fm_fm_t -zn_1w_debug.inp -# turned on dbcsr_multiply_fm_fm_t -H2O-32.inp -# Numerics change -H2O-32.inp -# Numerics change -ZrF2-PM6.inp -# adding hills energy to the total energy -h2o_meta.inp -# fm to dbcsr -ch4-ot.inp -# fm to dbcsr -hcl_ot.inp -# fm to dbcsr -ZrF2-PM6.inp -# fm to dbcsr -zn_1w_debug.inp -# fm to dbcsr -H2O-32.inp -# convert mo_derivs to dbcsr -ch4-ot.inp -# convert mo_derivs to dbcsr -hcl_ot.inp -# convert mo_derivs to dbcsr -ZrF2-PM6.inp -# convert mo_derivs to dbcsr -zn_1w_debug.inp -# -zn_1w_debug.inp -# -H2O-32.inp -# numerics -scan_zn_1w_cp2k.inp -# Numerics -ch4-ot.inp -# Numerics -ZrF2-PM6.inp -# Numerics -zn_1w_debug.inp -# Numerics -hcl_ot.inp -# -ch4-ot.inp -# -h2o_lsd-ot.inp -# -Pt-cis-2xpet3Cl2.inp -# -hcl_ot.inp -# -ZrF2-PM6.inp -# -Pt-cis-2xpet3Cl2-si.inp -# -Pt-cis-2xpet3Cl2-si-noc.inp -# -stp1.inp -# -stp2.inp -# -stp3.inp -# -stp4.inp -# -stp5.inp -# -stp6.inp -# -scan_zn_1w_cp2k.inp -# -zn_1w_debug.inp -# numerics -H2O-32.inp -# Update of atomic weights -h2o_meta.inp -hcl.inp -hcl_ot.inp -hcl_z.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -H2O-32.inp -# Numerics due to DBCSR images. -zn_1w_debug.inp -# Numerics differences due to different distribution -ZrF2-PM6.inp -# Numerics differences due to different distribution -Pt-cis-2xpet3Cl2-si.inp -# Numerics differences due to different distribution -zn_1w_debug.inp -# Numerics differences due to different distribution -H2O-32.inp -# reset numerics, fix upper limits in multiply -ZrF2-PM6.inp -# reset numerics, fix upper limits in multiply -zn_1w_debug.inp -# -ZrF2-PM6.inp -# -zn_1w_debug.inp -# Numerics introduced by major QS refactoring -ZrF2-PM6.inp -# Numerics introduced by major QS refactoring -H2O-32.inp -# more numerics -hcl_ot.inp -md.inp -Pt-cis-2xpet3Cl2.inp -Pt-cis-2xpet3Cl2-si-noc.inp -scan_zn_1w_cp2k.inp -st.inp -# reset after merge of qs refactoring branch merge -Pt-cis-2xpet3Cl2-si.inp -# -ZrF2-PM6.inp -# -H2O-32.inp -# numerics with refactoring the mopac guess -hcl_ot.inp -# numerics with refactoring the mopac guess -ZrF2-PM6.inp -# changed mic pair list build -H2O-32.inp -# Numerics due to new local multiplication. -ZrF2-PM6.inp -# Numerics due to new local multiplication. -zn_1w_debug.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# Numerics -scan_zn_1w_cp2k.inp -# Atomic energy and stress properties -md.inp -# Atomic energy and stress properties -ZrF2-PM6.inp -# Atomic energy and stress properties -Pt-cis-2xpet3Cl2-si.inp -# Atomic energy and stress properties -H2O-32.inp -# Allow the specification of the threshold value for RELAX_MULTIP -O2-UKS-MNDO-relax_multip.inp -# improved BFGS and CELL_OPT, new defaults -ch2o.inp -# improved BFGS and CELL_OPT, new defaults -h2o.inp -# improved BFGS and CELL_OPT, new defaults -h2o_lsd.inp -# improved BFGS and CELL_OPT, new defaults -hf.inp -# improved BFGS and CELL_OPT, new defaults -nh4.inp -# improved BFGS and CELL_OPT, new defaults -st.inp -# improved BFGS and CELL_OPT, new defaults -h2o_lsd-ot.inp -# improved BFGS and CELL_OPT, new defaults -O2-ROKS.inp -# improved BFGS and CELL_OPT, new defaults -NO2-ROKS.inp -# improved BFGS and CELL_OPT, new defaults -b2h6_pm6.inp -# improved BFGS and CELL_OPT, new defaults -ch2o_pm6.inp -# improved BFGS and CELL_OPT, new defaults -hcn_pm6.inp -# improved BFGS and CELL_OPT, new defaults -O2-ROKS-PM6.inp -# improved BFGS and CELL_OPT, new defaults -Pt-cis-2xpet3Cl2.inp -# improved BFGS and CELL_OPT, new defaults -Pt-cis-2xpet3Cl2-si.inp -# improved BFGS and CELL_OPT, new defaults -Pt-cis-2xpet3Cl2-si-noc.inp -# improved BFGS and CELL_OPT, new defaults -O2-UKS-MNDO-relax_multip.inp -# stabilize BFGS with model Hessian -ch2o.inp -# stabilize BFGS with model Hessian -h2o.inp -# stabilize BFGS with model Hessian -h2o_lsd.inp -# stabilize BFGS with model Hessian -hf.inp -# stabilize BFGS with model Hessian -nh4.inp -# stabilize BFGS with model Hessian -st.inp -# stabilize BFGS with model Hessian -h2o_lsd-ot.inp -# stabilize BFGS with model Hessian -O2-ROKS.inp -# stabilize BFGS with model Hessian -NO2-ROKS.inp -# stabilize BFGS with model Hessian -b2h6_pm6.inp -# stabilize BFGS with model Hessian -ch2o_pm6.inp -# stabilize BFGS with model Hessian -hcn_pm6.inp -# stabilize BFGS with model Hessian -Pt-cis-2xpet3Cl2.inp -# stabilize BFGS with model Hessian -Pt-cis-2xpet3Cl2-si.inp -# stabilize BFGS with model Hessian -Pt-cis-2xpet3Cl2-si-noc.inp -# stabilize BFGS with model Hessian -O2-UKS-MNDO-relax_multip.inp -# more numerics -Pt-cis-2xpet3Cl2-si.inp -ZrF2-PM6.inp -hcl_ot.inp -# speedup -Pt-cis-2xpet3Cl2-si.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o_lsd.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -st.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o_lsd-ot.inp -# BFGS fix atoms parallel bug fix + tiny improvement -NO2-ROKS.inp -# BFGS fix atoms parallel bug fix + tiny improvement -b2h6_pm6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o_pm6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -hcn_pm6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -Pt-cis-2xpet3Cl2.inp -# BFGS fix atoms parallel bug fix + tiny improvement -Pt-cis-2xpet3Cl2-si-noc.inp -# -md.inp -# -H2O-32.inp -#improvement of bfgs and curvy steps -st.inp -#improvement of bfgs and curvy steps -NO2-ROKS.inp -#improvement of bfgs and curvy steps -b2h6_pm6.inp -#improvement of bfgs and curvy steps -hcn_pm6.inp -#improvement of bfgs and curvy steps -Pt-cis-2xpet3Cl2.inp -#improvement of bfgs and curvy steps -Pt-cis-2xpet3Cl2-si-noc.inp -#change in numerics -Pt-cis-2xpet3Cl2.inp.out -#change in numerics -Pt-cis-2xpet3Cl2-si.inp.out -Pt-cis-2xpet3Cl2-si-noc.inp.out -# -Pt-cis-2xpet3Cl2.inp -# -Pt-cis-2xpet3Cl2-si.inp -# -Pt-cis-2xpet3Cl2-si-noc.inp -# -stp2.inp -# new C9 code, new CN function -2h2o_disp1.inp -2h2o_disp2.inp -2h2o_disp3.inp -#do not accumulate shift in outer scf preconditioner -stp3.inp -scan_zn_1w_cp2k.inp -#improvements to full_single inverse -stp3.inp -scan_zn_1w_cp2k.inp -reset tests for vector transfer -stp3.inp -scan_zn_1w_cp2k.inp -new defaults for preconditioner -stp2.inp -stp3.inp -scan_zn_1w_cp2k.inp -zn_1w_debug.inp -# -Pt-cis-2xpet3Cl2.inp -# -Pt-cis-2xpet3Cl2-si.inp -# -Pt-cis-2xpet3Cl2-si-noc.inp -# -Pt-cis-2xpet3Cl2.inp -# -Pt-cis-2xpet3Cl2-si.inp -# -Pt-cis-2xpet3Cl2-si-noc.inp -# -c2h5cl.inp -# -Pt-cis-2xpet3Cl2.inp -# -Pt-cis-2xpet3Cl2-si-noc.inp diff --git a/tests/SE/regtest-2-2/TEST_FILES_RESET b/tests/SE/regtest-2-2/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/SE/regtest-2-2/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/SE/regtest-3-1/TEST_FILES_RESET b/tests/SE/regtest-3-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/SE/regtest-3-2/TEST_FILES_RESET b/tests/SE/regtest-3-2/TEST_FILES_RESET deleted file mode 100644 index 97043ccc60..0000000000 --- a/tests/SE/regtest-3-2/TEST_FILES_RESET +++ /dev/null @@ -1,47 +0,0 @@ -#change in numerics -N3-rp_colvar.inp.out -# -N3-rp_colvar.inp -#do not accumulate shift in outer scf preconditioner -O2.inp -#do not accumulate shift in outer scf preconditioner -H2O-3.inp -#do not accumulate shift in outer scf preconditioner -N3-rp_colvar.inp -H2O-MNDO-KDSOd.inp -LM-KSDO.inp -#do not accumulate shift in outer scf preconditioner -LM-KSDO-D.inp -# more FSI resets -N3-rp_colvar.inp -# change convergence setting as with new full single inverse energy converged before gradient -O2.inp -#improvements to full_single inverse -H2O-3.inp -#improvements to full_single inverse -N3-rp_colvar.inp -Periclase.inp -H2O-MNDO-KDSOd.inp -LM-KSDO.inp -LM-KSDO-D.inp -reset tests for vector transfer -O2.inp -H2O-3.inp -N3-rp_colvar.inp -Periclase.inp -H2O-MNDO-KDSOd.inp -LM-KSDO.inp -LM-KSDO-D.inp -new defaults for preconditioner -O2.inp -H2O-3.inp -Periclase.inp -LM-KSDO.inp -new defaults for preconditioner -LM-KSDO-D.inp -new defaults for preconditioner -SiO2.inp -# -H2O-MNDO-KDSOd.inp -# -H2O-3.inp diff --git a/tests/SE/regtest-3-3/TEST_FILES_RESET b/tests/SE/regtest-3-3/TEST_FILES_RESET deleted file mode 100644 index 8cbe8271f4..0000000000 --- a/tests/SE/regtest-3-3/TEST_FILES_RESET +++ /dev/null @@ -1,31 +0,0 @@ -#do not accumulate shift in outer scf preconditioner -wfn_ex1.inp -wfn_ex2.inp -wfn_ex3.inp -wfn_ex4.inp -#improvements to full_single inverse -wfn_ex1.inp -#improvements to full_single inverse -wfn_ex2.inp -wfn_ex3.inp -wfn_ex4.inp -# -H2O-4.inp -reset tests for vector transfer -wfn_ex1.inp -wfn_ex2.inp -wfn_ex3.inp -wfn_ex4.inp -H2O-4.inp -new defaults for preconditioner -wfn_ex1.inp -new defaults for preconditioner -wfn_ex2.inp -wfn_ex3.inp -wfn_ex4.inp -new defaults for preconditioner -H2O-4.inp -# -wfn_ex1.inp -# -wfn_ex3.inp diff --git a/tests/SE/regtest-3-4/TEST_FILES_RESET b/tests/SE/regtest-3-4/TEST_FILES_RESET deleted file mode 100644 index 521ce48973..0000000000 --- a/tests/SE/regtest-3-4/TEST_FILES_RESET +++ /dev/null @@ -1,44 +0,0 @@ -#change in numerics -N3_dp_md.inp.out -# -N3_dp_md.inp -# -N3_rp_md.inp -# -N3_rp_dp_md.inp -#do not accumulate shift in outer scf preconditioner -Al2O3.inp -Co_complex.inp -#do not accumulate shift in outer scf preconditioner -N3_rp_md.inp -#do not accumulate shift in outer scf preconditioner -N3_dp_md.inp -#do not accumulate shift in outer scf preconditioner -N3_rp_dp_md.inp -# more FSI resets -Co_complex.inp -N3_rp_md.inp -N3_dp_md.inp -N3_rp_dp_md.inp -# reduce number of MD steps -N3_rp_dp_md.inp -N3_rp_md.inp -N3_dp_md.inp -#improvements to full_single inverse -Al2O3.inp -Co_complex.inp -N3_rp_md.inp -N3_dp_md.inp -N3_rp_dp_md.inp -reset tests for vector transfer -N3_rp_md.inp -N3_dp_md.inp -N3_rp_dp_md.inp -new defaults for preconditioner -SiO2_lr_quad.inp -Al2O3.inp -Co_complex.inp -N3_rp_md.inp -N3_dp_md.inp -new defaults for preconditioner -N3_rp_dp_md.inp diff --git a/tests/SE/regtest-4/TEST_FILES_RESET b/tests/SE/regtest-4/TEST_FILES_RESET deleted file mode 100644 index dde19dd700..0000000000 --- a/tests/SE/regtest-4/TEST_FILES_RESET +++ /dev/null @@ -1,32 +0,0 @@ -# bug fix forces -4ring1.inp -4ring2.inp -5ring1.inp -5ring2.inp -5ring3.inp -6ring1.inp -6ring2.inp -6ring3.inp -6ring4.inp -6ring5.inp -# more numerics -6ring4.inp -6ring5.inp -# -4ring1.inp -# -4ring2.inp -# -5ring1.inp -# -5ring2.inp -# -5ring3.inp -# -6ring4.inp -# -6ring2.inp -# -6ring3.inp -# -6ring5.inp diff --git a/tests/SE/regtest/TEST_FILES_RESET b/tests/SE/regtest/TEST_FILES_RESET deleted file mode 100644 index 68371cdf03..0000000000 --- a/tests/SE/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,863 +0,0 @@ -# -h2o_lsd-ot.inp -ch4-ot.inp -#new input presumably numerics -st.inp -# after moving wfi_update in qs_scf -h2o.inp -h2o_lsd.inp -st.inp -# some spurious numerical changes -st.inp -# reset all Tests (new definition of interaction range) -c2h4.inp -ch2o.inp -ch4.inp -ch4-ot.inp -ch4-restart.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -H2O-MNDO.inp -h2op.inp -hcn.inp -hf.inp -nh4.inp -st.inp -# some spurious numerical changes from change in diagonaliser -st.inp -# -st.inp -# -st.inp -# -st.inp -# -st.inp -# numerical diifferences after reorganizing BFGS -st.inp -# numerical diifferences after bug fix in wfn extrapolation -water_3.inp -mol.inp -ch2o.inp -h2o_lsd.inp -st.inp -# -st.inp -# -NO2-ROKS.inp -# -st.inp -# DFTB update -st.inp -# -st.inp -# -ch4-restart.inp -# -h2o.inp -# -h2o_lsd.inp -# -hf.inp -# -nh4.inp -# -st.inp -# -O2-ROKS.inp -# -h2o.inp -# -h2o_lsd.inp -# -hf.inp -# -nh4.inp -# -st.inp -# -O2-ROKS.inp -# numerics after the bug fix for the distributed non-orthorombic grids -st.inp -# Merging behavior of all optimizer. one more step of energy evaluation after convergence. -ch2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -nh4.inp -NO2-ROKS.inp -O2-ROKS.inp -st.inp -# reset MNDO after enabling calpar -c2h4.inp -H2O-MNDO.inp -hcn.inp -nh4.inp -O2-ROKS.inp -st.inp -# reset due to the use of calpar for AM1 and PM3 -ch2o.inp -ch4.inp -ch4-ot.inp -ch4-restart.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -h2op.inp -hf.inp -NO2-ROKS.inp -# numerics -h2po4.inp -# -st.inp -# -NO2-ROKS.inp -# -h2op_2.inp -# -st.inp -# -h2po4.inp -# -st.inp -# -h2po4.inp -# -hcn_pm6.inp -b2h6_pm6.inp -ch2o_pm6.inp -# reset after bug on core PM6 -b2h6_pm6.inp -# numerics -b2h6_pm6.inp -# numerics -ch2o_pm6.inp -# -st.inp -# -NO2-ROKS.inp -# -h2op_2.inp -# -h2po4.inp -# -b2h6_pm6.inp -# -st.inp -# -h2po4.inp -# new integral driver - numerics -b2h6_pm6.inp -ch2o_pm6.inp -h2op_2.inp -h2po4.inp -NO2-ROKS.inp -st.inp -# CODATA 2006 -b2h6_pm6.inp -c2h4.inp -c2h4_rm1.inp -ch2o.inp -ch2o_pm6.inp -ch4.inp -ch4-ot.inp -ch4-restart.inp -geom.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -H2O-MNDO.inp -h2op_2.inp -h2op.inp -h2po4.inp -hcn.inp -hcn_pm6.inp -hf.inp -nh4.inp -NO2-ROKS.inp -O2-ROKS.inp -st.inp -# -st.inp -# -h2po4.inp -# new integral module -b2h6_pm6.inp -geom.inp -h2op_2.inp -h2po4.inp -NO2-ROKS.inp -st.inp -#numerics -ch2o_pm6.inp -# split core-core: numerics -b2h6_pm6.inp -h2op_2.inp -h2po4.inp -st.inp -ch2o_pm6.inp -# reset: new fock1 -b2h6_pm6.inp -h2op_2.inp -h2po4.inp -st.inp -#numerics -ch2o_pm6.inp -# numerics after new FOCK matrix construction -b2h6_pm6.inp -geom.inp -h2op_2.inp -h2po4.inp -st.inp -ch2o_pm6.inp -# numerics -b2h6_pm6.inp -h2op_2.inp -h2po4.inp -st.inp -ch2o.inp -# numerics -b2h6_pm6.inp -ch2o.inp -h2op_2.inp -h2po4.inp -st.inp -# numerics -b2h6_pm6.inp -ch2o.inp -h2op_2.inp -h2po4.inp -st.inp -#bug fix -brcl.inp -hcl.inp -# bug fix fock1c_2el -b2h6_pm6.inp -h2op_2.inp -h2po4.inp -st.inp -# numerics -b2h6_pm6.inp -ch2o_pm6.inp -# numerics -h2po4.inp -# numerics -b2h6_pm6.inp -ch2o_pm6.inp -h2po4.inp -st.inp -# numerics -h2op_2.inp -# numerics -ch2o.inp -geom.inp -h2o.inp -h2o_lsd.inp -h2o_lsd-ot.inp -H2O-MNDOD.inp -H2O-MNDO.inp -H2O-MNDO-si.inp -H2O-MNDO-si-nc.inp -h2op_2.inp -h2op.inp -h2po4.inp -hcn.inp -nh4.inp -st.inp -# numerics -b2h6_pm6.inp -h2po4.inp -st.inp -# numerics -h2op_2.inp -# numerics parallel bfgs -st.inp -b2h6_pm6.inp -# numerics -h2o_lsd-ot.inp -# new -dimer.inp -# new -dimer.inp -dimer2.inp -dimer3.inp -dimer4.inp -# -dimer3.inp -# ASPC reset -h2o.inp -# ASPC reset -h2o_lsd.inp -# ASPC reset -hf.inp -# ASPC reset -nh4.inp -# ASPC reset -st.inp -# ASPC reset -O2-ROKS.inp -# ASPC reset -h2op_2.inp -# ASPC reset -h2po4.inp -# ASPC reset -b2h6_pm6.inp -# ASPC reset -ch2o_pm6.inp -# ASPC reset -hcn_pm6.inp -# New initial guess ATOMIC -c2h4.inp -# New initial guess ATOMIC -ch2o.inp -# New initial guess ATOMIC -h2op.inp -# New initial guess ATOMIC -hcn.inp -# New initial guess ATOMIC -st.inp -# New initial guess ATOMIC -ch4-ot.inp -# New initial guess ATOMIC -h2o_lsd-ot.inp -# New initial guess ATOMIC -c2h4_rm1.inp -# New initial guess ATOMIC -h2op_2.inp -# New initial guess ATOMIC -h2po4.inp -# New initial guess ATOMIC -geom.inp -# New initial guess ATOMIC -b2h6_pm6.inp -# New initial guess ATOMIC -ch2o_pm6.inp -# New initial guess ATOMIC -H2O-MNDOD.inp -# New initial guess ATOMIC -sih_x.inp -# New initial guess ATOMIC -sih_y.inp -# New initial guess ATOMIC -dimer.inp -# New initial guess ATOMIC -dimer3.inp -# New initial guess ATOMIC -dimer4.inp -# numerics -geom.inp -# numerics -h2o_gks.inp -# new parameters -h2o_gks.inp -h2o_gks_p.inp -# numerics -h2o_gks_p.inp -#New wfn extrapolation -ch2o.inp -h2o.inp -h2o_lsd.inp -hf.inp -nh4.inp -st.inp -O2-ROKS.inp -h2op_2.inp -h2po4.inp -geom.inp -b2h6_pm6.inp -ch2o_pm6.inp -hcn_pm6.inp -# bug in self term -h2o_gks_p.inp -# GKS update of code -h2o_gks_p.inp -# reset after mod to gks -h2o_gks_e.inp -h2o_gks.inp -# initial tests -ice-scp-ewald.inp -ice-scp-ewald_gks.inp -# substitution sm -> dbcsr -h2op_2.inp -# substitution sm -> dbcsr -dimer3.inp -# -ch4-ot.inp -# -ch4-ot.inp -# -h2po4.inp -# -dimer3.inp -# -h2o_gks_p.inp -# -dimer.inp -# -dimer.inp -# -dimer3.inp -# -h2o_gks_p.inp -# Numerics changes due to different distributions -ch4-ot.inp -# Numerics changes due to different distributions -h2po4.inp -# Numerics changes due to different distributions -dimer3.inp -# Numerics changes due to different distributions -h2o_gks_p.inp -# -h2op_2.inp -# -dimer.inp -# turned on dbcsr_multiply_fm_fm_t -st.inp -# turned on dbcsr_multiply_fm_fm_t -ch4-ot.inp -# turned on dbcsr_multiply_fm_fm_t -h2op_2.inp -# turned on dbcsr_multiply_fm_fm_t -h2po4.inp -# turned on dbcsr_multiply_fm_fm_t -b2h6_pm6.inp -# turned on dbcsr_multiply_fm_fm_t -ch2o_pm6.inp -# turned on dbcsr_multiply_fm_fm_t -dimer.inp -# turned on dbcsr_multiply_fm_fm_t -dimer3.inp -# turned on dbcsr_multiply_fm_fm_t -h2o_gks_p.inp -# new general distribution -st.inp -# new general distribution -h2po4.inp -# Numerics change -st.inp -# Numerics change -h2po4.inp -# fm to dbcsr -ch2o.inp -# fm to dbcsr -st.inp -# fm to dbcsr -ch4-ot.inp -# fm to dbcsr -h2op_2.inp -# fm to dbcsr -h2po4.inp -# fm to dbcsr -b2h6_pm6.inp -# fm to dbcsr -ch2o_pm6.inp -# fm to dbcsr -dimer.inp -# fm to dbcsr -dimer3.inp -# fm to dbcsr -dimer4.inp -# fm to dbcsr -h2o_gks_p.inp -# numerics -ice-scp-ewald_gks.inp -# convert mo_derivs to dbcsr -ch4-ot.inp -# convert mo_derivs to dbcsr -h2po4.inp -# convert mo_derivs to dbcsr -dimer3.inp -# convert mo_derivs to dbcsr -h2o_gks_p.inp -# convert mo_derivs to dbcsr -ice-scp-ewald_gks.inp -# -dimer2.inp -# -dimer4.inp -# -ice-scp-ewald.inp -# -dimer.inp -# -dimer3.inp -# -h2o_gks_p.inp -# -h2o_gks_e.inp -# -st.inp -# -h2po4.inp -# -ice-scp-ewald_gks.inp -# -ice-scp-ewald.inp -# Numerics -st.inp -# Numerics -ch4-ot.inp -# Numerics -h2po4.inp -# Numerics -dimer2.inp -# Numerics -dimer3.inp -# Numerics -h2o_gks_p.inp -# Numerics -h2o_gks_e.inp -# Numerics -ice-scp-ewald.inp -# Numerics -ice-scp-ewald_gks.inp -# -ch4-ot.inp -# -h2o_lsd-ot.inp -# -h2po4.inp -# -geom.inp -# -H2O-MNDOD.inp -# -dimer.inp -# -dimer2.inp -# -dimer3.inp -# -dimer4.inp -# -h2o_gks_p.inp -# -ice-scp-ewald.inp -# -ice-scp-ewald_gks.inp -# numerics -h2o_gks_e.inp -# numerics -ice-scp-ewald.inp -# Update of atomic weights -h2op_2.inp -h2po4.inp -# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) -h2po4.inp -ice-scp-ewald_gks.inp -st.inp -# Numerics due to DBCSR images. -dimer2.inp -# Numerics due to DBCSR images. -dimer3.inp -# Numerics due to DBCSR images. -dimer4.inp -# Numerics due to DBCSR images. -h2o_gks_p.inp -# Numerics differences due to different distribution -st.inp -# Numerics differences due to different distribution -h2op_2.inp -# Numerics differences due to different distribution -h2po4.inp -# Numerics differences due to different distribution -b2h6_pm6.inp -# Numerics differences due to different distribution -dimer2.inp -# Numerics differences due to different distribution -dimer3.inp -# -dimer.inp -# -dimer4.inp -# -h2o_gks_p.inp -# -h2o_gks_e.inp -# reset numerics, fix upper limits in multiply -h2po4.inp -# reset numerics, fix upper limits in multiply -dimer3.inp -# reset numerics, fix upper limits in multiply -h2o_gks_p.inp -# reset numerics, fix upper limits in multiply -h2o_gks_e.inp -# reset numerics, fix upper limits in multiply -ice-scp-ewald_gks.inp -# -h2po4.inp -# -dimer.inp -# -dimer2.inp -# -dimer3.inp -# -dimer4.inp -# -h2o_gks_p.inp -# -ice-scp-ewald.inp -# -ice-scp-ewald_gks.inp -# -h2o_gks_e.inp -# reset few regs w.r.t. several different compilers -ch2o_pm6.inp -# Numerics introduced by major QS refactoring -st.inp -# Numerics introduced by major QS refactoring -h2op_2.inp -# Numerics introduced by major QS refactoring -h2po4.inp -# Numerics introduced by major QS refactoring -geom.inp -# Numerics introduced by major QS refactoring -b2h6_pm6.inp -# Numerics introduced by major QS refactoring -ch2o_pm6.inp -# Numerics introduced by major QS refactoring -dimer3.inp -# Numerics introduced by major QS refactoring -dimer4.inp -# Numerics introduced by major QS refactoring -h2o_gks_e.inp -# reset after merge of qs refactoring branch merge -dimer.inp -# reset after merge of qs refactoring branch merge -dimer2.inp -# reset after merge of qs refactoring branch merge -h2o_gks_p.inp -# reset after merge of qs refactoring branch merge -ice-scp-ewald.inp -# -st.inp -# -h2op_2.inp -# -h2po4.inp -# numerics with refactoring the mopac guess -st.inp -# numerics with refactoring the mopac guess -h2op_2.inp -# numerics with refactoring the mopac guess -h2po4.inp -# numerics with refactoring the mopac guess -b2h6_pm6.inp -# numerics with refactoring the mopac guess -dimer.inp -# numerics with refactoring the mopac guess -dimer2.inp -# numerics with refactoring the mopac guess -dimer3.inp -# numerics with refactoring the mopac guess -dimer4.inp -# numerics with refactoring the mopac guess -ice-scp-ewald.inp -ice-scp-ewald.inp -# Numerics due to new local multiplication. -h2po4.inp -# Numerics due to new local multiplication. -dimer.inp -# Numerics due to new local multiplication. -dimer2.inp -# Numerics due to new local multiplication. -dimer3.inp -# Numerics due to new local multiplication. -dimer4.inp -# Numerics due to new local multiplication. -h2o_gks_p.inp -# Numerics due to new local multiplication. -ice-scp-ewald.inp -# numerics more compilers.. -H2O-32-dftb-ls-2.inp -N3-4.inp -extrap-7.inp -CO_xastpfh.inp -c8_pmix_gapw_all_xashh.inp -c8_pmix_gapw_all.inp -o2-gapw-uks-4.inp -O2.inp -si8_pulay_md.inp -si8_broy_stm.inp -si8_pulay_off.inp -si8_broy_kry.inp -si8_broy_kry_r.inp -si8_pulay_reduce.inp -si8_pmix_otdiag.inp -si8_kerker.inp -si8_pulay_restore.inp -si8_pulay_inverse.inp -si8_pulay.inp -no-gapw-issc-1.inp -NO2-EFG-1.inp -H2O-meta_hydro.inp -CO_xastpxhh_loclist.inp -CO_xastpxhh.inp -CO_xastpxfh.inp -c8_kerker_gapw.inp -si8_noort_broy_wc_jacobi_ene1.inp -c8_broy_gop.inp -c8_broy_gapw.inp -c8_broy.inp -c8_broy_gapw_gop.inp -acn-conn-1.inp -Si_tersoff_qmmm.inp -stp6.inp -st.inp -Pt-cis-2xpet3Cl2-si-noc.inp -stp5.inp -md.inp -stp1.inp -Pt-cis-2xpet3Cl2.inp -stp2.inp -Pt-cis-2xpet3Cl2-si.inp -ice-scp-ewald_gks.inp -st.inp -LM-KSDO-D.inp -wfn_ex3.inp -LM-KSDO.inp -Al2O3.inp -# Atomic energy and stress properties -dimer2.inp -# Atomic energy and stress properties -dimer3.inp -# Atomic energy and stress properties -geom.inp -# -dimer2.inp -dimer3.inp -dimer4.inp -dimer.inp -h2o_gks_e.inp -h2o_gks.inp -h2o_gks_p.inp -ice-ewald-mol.inp -ice-ewald-nomol.inp -ice-ewald-r_cut.inp -ice-scp-ewald_gks.inp -ice-scp-ewald.inp -# improved BFGS and CELL_OPT, new defaults -ch2o.inp -# improved BFGS and CELL_OPT, new defaults -h2o.inp -# improved BFGS and CELL_OPT, new defaults -h2o_lsd.inp -# improved BFGS and CELL_OPT, new defaults -hf.inp -# improved BFGS and CELL_OPT, new defaults -nh4.inp -# improved BFGS and CELL_OPT, new defaults -st.inp -# improved BFGS and CELL_OPT, new defaults -h2o_lsd-ot.inp -# improved BFGS and CELL_OPT, new defaults -O2-ROKS.inp -# improved BFGS and CELL_OPT, new defaults -NO2-ROKS.inp -# improved BFGS and CELL_OPT, new defaults -geom.inp -# improved BFGS and CELL_OPT, new defaults -b2h6_pm6.inp -# improved BFGS and CELL_OPT, new defaults -ch2o_pm6.inp -# improved BFGS and CELL_OPT, new defaults -hcn_pm6.inp -# Improve numerical stability -h2o_gks_p.inp -# stabilize BFGS with model Hessian -ch2o.inp -# stabilize BFGS with model Hessian -h2o.inp -# stabilize BFGS with model Hessian -h2o_lsd.inp -# stabilize BFGS with model Hessian -hf.inp -# stabilize BFGS with model Hessian -nh4.inp -# stabilize BFGS with model Hessian -st.inp -# stabilize BFGS with model Hessian -h2o_lsd-ot.inp -# stabilize BFGS with model Hessian -O2-ROKS.inp -# stabilize BFGS with model Hessian -NO2-ROKS.inp -# stabilize BFGS with model Hessian -geom.inp -# stabilize BFGS with model Hessian -b2h6_pm6.inp -# stabilize BFGS with model Hessian -ch2o_pm6.inp -# stabilize BFGS with model Hessian -hcn_pm6.inp -# more numerics -dimer.inp -dimer2.inp -dimer3.inp -dimer4.inp -dimer_atprop.inp -h2o_lsd-ot.inp -h2op_2.inp -h2po4.inp -st.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o_lsd.inp -# BFGS fix atoms parallel bug fix + tiny improvement -nh4.inp -# BFGS fix atoms parallel bug fix + tiny improvement -st.inp -# BFGS fix atoms parallel bug fix + tiny improvement -h2o_lsd-ot.inp -# BFGS fix atoms parallel bug fix + tiny improvement -NO2-ROKS.inp -# BFGS fix atoms parallel bug fix + tiny improvement -geom.inp -# BFGS fix atoms parallel bug fix + tiny improvement -b2h6_pm6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -ch2o_pm6.inp -# BFGS fix atoms parallel bug fix + tiny improvement -hcn_pm6.inp -# -st.inp -# -h2po4.inp -# -ice-scp-ewald.inp -# -ice-scp-ewald.inp -# -geom.inp -#improvement of bfgs and curvy steps -st.inp -#improvement of bfgs and curvy steps -NO2-ROKS.inp -#improvement of bfgs and curvy steps -geom.inp -#improvement of bfgs and curvy steps -b2h6_pm6.inp -#improvement of bfgs and curvy steps -hcn_pm6.inp -# Numerics -dimer2.inp -#change in numerics -h2o_gks_e.inp.out -ice-scp-ewald.inp.out -# -geom.inp -# -h2o_gks_e.inp -# -ice-scp-ewald.inp -new defaults for preconditioner -h2o_gks_p.inp -h2o_gks_e.inp -ice-scp-ewald.inp -dimer_atprop.inp -# -h2o_gks_e.inp diff --git a/tests/SIRIUS/regtest-1/TEST_FILES_RESET b/tests/SIRIUS/regtest-1/TEST_FILES_RESET deleted file mode 100644 index c813185818..0000000000 --- a/tests/SIRIUS/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,4 +0,0 @@ -Au.inp -Fe.inp -Au-sp_r.upf.json -Fe.pz-spn-rrkjus_psl.0.2.1.UPF.json diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES_RESET b/tests/SWARM/regtest-glbopt-1/TEST_FILES_RESET deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/TAMC/regtest/TEST_FILES_RESET b/tests/TAMC/regtest/TEST_FILES_RESET deleted file mode 100644 index 36f9dba49c..0000000000 --- a/tests/TAMC/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,25 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# -dimer.inp -# reset numerics -dimer.inp -# -dimer.inp -# MASS is now taken from psf file instead of periodic table -dimer.inp -# speedup, change basis -dimer.inp -#do not accumulate shift in outer scf preconditioner -dimer.inp -#improvements to full_single inverse -dimer.inp -reset tests for vector transfer -dimer.inp -new defaults for preconditioner -dimer.inp -#defaults for prec -dimer.inp -#fix for generalized arnoldi ev -dimer.inp diff --git a/tests/TMC/regtest/TEST_FILES_RESET b/tests/TMC/regtest/TEST_FILES_RESET deleted file mode 100644 index 77c1cc2341..0000000000 --- a/tests/TMC/regtest/TEST_FILES_RESET +++ /dev/null @@ -1,12 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -tmc_test_walltime.inp -TMC_1pot_H2ONH4.inp -TMC_atom_swap_test.inp -TMC_NPT.inp -TMC_PT.inp -TMC_test_restart_0.inp -TMC_test_restart_1.inp -TMC_NPT_2pot.inp -TMC_NPT_2pot_PT.inp diff --git a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES_RESET b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES_RESET deleted file mode 100644 index e5891a1676..0000000000 --- a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES_RESET +++ /dev/null @@ -1,11 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -TMC_ana_density.inp # due to the new move type handling, the rnd nr changed and thus the configurations -TMC_ana_G_R.inp -TMC_ana_dip_cl.inp -TMC_ana_deviation.inp -TMC_ana_start_with_exist_traj.inp -TMC_ana_restart.inp -# due to the normalization correction of the g(r) calculation -TMC_ana_G_R.inp diff --git a/tests/TMC/regtest_ana_post_proc/TEST_FILES_RESET b/tests/TMC/regtest_ana_post_proc/TEST_FILES_RESET deleted file mode 100644 index 3dcbe14ab8..0000000000 --- a/tests/TMC/regtest_ana_post_proc/TEST_FILES_RESET +++ /dev/null @@ -1,17 +0,0 @@ -# -# just add file names for which the reference needs to be reset below, with some comment -# -# the analysis file open was corrected, hence the analysis results change -TMC_ana_density.inp -TMC_ana_G_R.inp -# due to new move type handling the rnd nr handling changed -TMC_ana_density.inp -TMC_ana_G_R.inp -TMC_ana_dip_cl.inp -TMC_ana_deviation.inp -TMC_ana_all.inp -TMC_ana_restart.inp -# due to the completition of the restart file writing and reading -TMC_ana_restart.inp -# due to corrections to the nomalization of g(r) -TMC_ana_G_R.inp diff --git a/tests/optimize_input/regtest-1/TEST_FILES_RESET b/tests/optimize_input/regtest-1/TEST_FILES_RESET deleted file mode 100644 index 83ca59dced..0000000000 --- a/tests/optimize_input/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1,8 +0,0 @@ -driver.inp -driver-restart.inp -driver.inp -driver-restart.inp -driver-restart.inp -# -driver-restart.inp -driver-restart.inp diff --git a/tests/xTB/regtest-1/TEST_FILES_RESET b/tests/xTB/regtest-1/TEST_FILES_RESET deleted file mode 100644 index ba38a01c6c..0000000000 --- a/tests/xTB/regtest-1/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -## diff --git a/tests/xTB/regtest-2/TEST_FILES_RESET b/tests/xTB/regtest-2/TEST_FILES_RESET deleted file mode 100644 index ada330db91..0000000000 --- a/tests/xTB/regtest-2/TEST_FILES_RESET +++ /dev/null @@ -1,43 +0,0 @@ -# -# Numerics -H2O-field-gopt.inp -H2O-field-gopt-lsd.inp -# extended GTH pseudopotentials -H2O-field-gopt.inp -# extended GTH pseudopotentials -H2O-field-gopt-lsd.inp -# -H2O-field-gopt.inp -# -H2O-field-gopt-lsd.inp -# -H2O-field.inp -# -H2O-field-lsd.inp -# improved BFGS and CELL_OPT, new defaults -H2O-field-gopt.inp -# improved BFGS and CELL_OPT, new defaults -H2O-field-gopt-lsd.inp -# stabilize BFGS with model Hessian -H2O-field-gopt.inp -# stabilize BFGS with model Hessian -H2O-field-gopt-lsd.inp -# more numerics -H2O-field-gopt-lsd.inp -H2O-field-gopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-field-gopt.inp -# BFGS fix atoms parallel bug fix + tiny improvement -H2O-field-gopt-lsd.inp -# -H2O-field-gopt.inp -# new corrected implementation -H2O-field-gopt-lsd.inp -H2O-field-gopt.inp -# change sign of e-field -H2O-field-gopt.inp -H2O-field-gopt-lsd.inp -H2O-field.inp -H2O-field-lsd.inp -HF-field.inp -HF-field-gopt.inp diff --git a/tests/xTB/regtest-3/TEST_FILES_RESET b/tests/xTB/regtest-3/TEST_FILES_RESET deleted file mode 100644 index 792d600548..0000000000 --- a/tests/xTB/regtest-3/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -# diff --git a/tests/xTB/regtest-4/TEST_FILES_RESET b/tests/xTB/regtest-4/TEST_FILES_RESET deleted file mode 100644 index ba38a01c6c..0000000000 --- a/tests/xTB/regtest-4/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -## diff --git a/tests/xTB/regtest-5/TEST_FILES_RESET b/tests/xTB/regtest-5/TEST_FILES_RESET deleted file mode 100644 index ba38a01c6c..0000000000 --- a/tests/xTB/regtest-5/TEST_FILES_RESET +++ /dev/null @@ -1 +0,0 @@ -## diff --git a/tools/regtesting/do_regtest b/tools/regtesting/do_regtest index 49354922b0..dd15f082d3 100755 --- a/tools/regtesting/do_regtest +++ b/tools/regtesting/do_regtest @@ -99,9 +99,6 @@ while [ $# -ge 1 ]; do # enable partial testing of only those directories that contain failed tests -retest) doretest="yes";; - # do not reset reference outputs - -noreset) - noreset="noreset";; # do not do a realclean before building -quick) quick="quick";; @@ -145,7 +142,6 @@ while [ $# -ge 1 ]; do echo " -farming test via a single farming run (only for parallel cp2k)." echo "" echo "Testing:" - echo " -noreset do not reset the reference outputs. Default: off." echo " -shard ISHARD NSHARDS do sharding: Divide the test dirs into NSHARD subsets and only run the ISHARD-th set." echo " -skiptest do not run test, only build. Default: off." echo " -skipunittest do not run unit tests. Default: off." @@ -198,7 +194,6 @@ cp2k_run_postfix=${cp2k_run_postfix:-""} make=${make:-make} awk=${awk:-awk} quick=${quick:-"noquick"} -noreset=${noreset:-"reset"} skiptest=${skiptest:-"noskiptest"} do_unit_test=${do_unit_test:-"yes"} farming=${farming:-"no"} @@ -362,30 +357,11 @@ function run_regtest_dir() { n_wrong_results=0 n_correct=0 n_tests=0 - n_new=0 cd ${dir_test}/tests/${dir} mkdir -p ${dir_test}/${dir} mkdir -p ${dir_last}/${dir} - touch ${dir_last}/${dir}/TEST_FILES_RESET - # - # first reset reference outputs that have become out-dated since the last run - # - if [[ ${noreset} != "noreset" ]]; then - if [[ -f TEST_FILES_RESET ]] ; then - diff TEST_FILES_RESET ${dir_last}/${dir}/TEST_FILES_RESET > ${dir_test}/${dir}/TEST_FILES_RESET.diff - cp TEST_FILES_RESET ${dir_last}/${dir}/TEST_FILES_RESET - nreset=`grep '<' ${dir_test}/${dir}/TEST_FILES_RESET.diff | grep -v '#' | ${awk} '{c=c+1}END{print c}'` - for ((itest=1;itest<=nreset;itest++)); - do - reset_file=`grep '<' ${dir_test}/${dir}/TEST_FILES_RESET.diff | grep -v '#' | ${awk} -v itest=$itest '{c=c+1;if (c==itest) print $2}'` - rm -f ${dir_last}/${dir}/${reset_file}.out - done - else - echo " Missing file TEST_FILES_RESET in $dir ? " - fi - fi # # run the tests now # @@ -483,22 +459,17 @@ function run_regtest_dir() { n_correct=$((n_correct+1)) fi else - this_test="NEW" - n_new=$((n_new+1)) + this_test="MISSING REFERENCE" + n_wrong_results=$((n_wrong_results+1)) fi fi fi # Keep the output up-to-date timing=0 - case ${this_test} in - "NEW" ) - cp ${output_file} ${output_last} + if [[ ${this_test} == "OK" ]]; then timing=`grep -a "CP2K " ${output_file} | tail -n 1 | ${awk} '{printf("%7.2f",$NF)}'` - this_test="${this_test} (${timing} sec)" ;; - "OK" ) - timing=`grep -a "CP2K " ${output_file} | tail -n 1 | ${awk} '{printf("%7.2f",$NF)}'` - this_test="${this_test} (${timing} sec)" ;; - esac + this_test="${this_test} (${timing} sec)" + fi leak_marker="" if [[ ${leakcheck} == "YES" ]]; then if [[ -n $(echo ${cp2k_prefix} | grep "valgrind") ]]; then @@ -536,7 +507,7 @@ function run_regtest_dir() { t2=`date +%s` timing_all=$((1+t2-t1)) printf "%s %0.2f %s\n" "<<< ${dir_test}/tests/${dir} (${idir} of ${ndir}) done in" ${timing_all} "sec" >> ${dir_test}/status/REGTEST_TASK_TESTS-$task - echo "${n_runtime_error} ${n_wrong_results} ${n_correct} ${n_new} ${n_tests}" > ${dir_test}/status/REGTEST_TASK_RESULT-$task + echo "${n_runtime_error} ${n_wrong_results} ${n_correct} ${n_tests}" > ${dir_test}/status/REGTEST_TASK_RESULT-$task cat ${dir_test}/status/REGTEST_TASK_TESTS-$task rm -f ${dir_test}/status/REGTEST_TASK_TESTS-$task ${dir_test}/status/REGTEST_RUNNING-$task } @@ -715,7 +686,6 @@ echo "leakcheck = ${leakcheck}" echo "doretest = ${doretest}" echo "nobuild = ${nobuild}" echo "quick = ${quick}" -echo "noreset = ${noreset}" echo "shard = ${ishard} / ${nshards}" echo "skiptest = ${skiptest}" echo "do_unit_test = ${do_unit_test}" @@ -889,7 +859,6 @@ if [[ ${skiptest} != "skiptest" ]]; then n_wrong_results=0 n_correct=0 n_tests=0 - n_new=0 echo "------------------------- dynamic libraries linked -----------------------" echo "ldd ${dir_base}/${cp2k_dir}/exe/${dir_triplet}/cp2k.${cp2k_version} : " @@ -1151,8 +1120,6 @@ EOF tmp=`awk '{print $3}' $file` n_correct=$((n_correct+tmp)) tmp=`awk '{print $4}' $file` - n_new=$((n_new+tmp)) - tmp=`awk '{print $5}' $file` n_tests=$((n_tests+tmp)) rm -f $file done @@ -1161,8 +1128,10 @@ EOF cat "${error_description_file}" echo "--------------------------------------------------------------------------" file_info + echo "" echo "--------------------------------- Timings --------------------------------" ${dir_base}/${cp2k_dir}/tools/regtesting/timings.py "${timings}" + echo "" echo "--------------------------------- Summary --------------------------------" if [[ ${quick} != "quick" ]]; then printf "Number of COMPILE warns %d\n" ${compile_warnings} | tee -a ${summary} @@ -1170,7 +1139,6 @@ EOF printf "Number of FAILED tests %d\n" ${n_runtime_error} | tee -a ${summary} printf "Number of WRONG tests %d\n" ${n_wrong_results} | tee -a ${summary} printf "Number of CORRECT tests %d\n" ${n_correct} | tee -a ${summary} - printf "Number of NEW tests %d\n" ${n_new} | tee -a ${summary} printf "Total number of tests %d\n" ${n_tests} | tee -a ${summary} if [[ ${leakcheck} == "YES" ]]; then @@ -1190,19 +1158,16 @@ EOF cat ${dir_base}/suppr.txt | tee -a ${summary} fi echo "--------------------------------------------------------------------------" | tee -a ${summary} - echo "GREPME ${n_runtime_error} ${n_wrong_results} ${n_correct} ${n_new} ${n_tests} ${n_leaks}" + echo "GREPME ${n_runtime_error} ${n_wrong_results} ${n_correct} 0 ${n_tests} ${n_leaks}" else echo "No memory leak check was performed" >>${memory_description_file} - echo "GREPME ${n_runtime_error} ${n_wrong_results} ${n_correct} ${n_new} ${n_tests} X" + echo "GREPME ${n_runtime_error} ${n_wrong_results} ${n_correct} 0 ${n_tests} X" fi full_time_t2=`date +%s` full_timing_all=$((1+full_time_t2-full_time_t1)) REPORT_SUMMARY=$(printf "correct: %d / %d" ${n_correct} ${n_tests}) - if (( n_new > 0 )); then - REPORT_SUMMARY+=$(printf "; new: %d" ${n_new}) - fi if (( n_wrong_results > 0 )); then REPORT_SUMMARY+=$(printf "; wrong: %d" ${n_wrong_results}) fi