From 324f9af1041919bd8b4e34b31ead0243ef775381 Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Fri, 15 May 2026 10:16:25 +0200 Subject: [PATCH] Regtests for TDDFPT Oscillator Strength (#5192) --- src/qs_tddfpt2_methods.F | 9 ++- src/qs_tddfpt2_properties.F | 3 +- tests/QS/regtest-acc-3/TEST_FILES.toml | 37 ++++++---- tests/QS/regtest-acc-5/TEST_FILES.toml | 23 +++++-- tests/QS/regtest-rixs/TEST_FILES.toml | 25 ++++--- tests/QS/regtest-stda-force/TEST_FILES.toml | 6 +- tests/QS/regtest-tddfpt-2/TEST_FILES.toml | 25 ++++--- tests/QS/regtest-tddfpt-3/TEST_FILES.toml | 21 ++++-- tests/QS/regtest-tddfpt-4/TEST_FILES.toml | 69 ++++++++++++------- tests/QS/regtest-tddfpt-bse/TEST_FILES.toml | 4 +- .../regtest-tddfpt-force-gapw/TEST_FILES.toml | 15 ++-- tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml | 38 ++++++---- tests/QS/regtest-tddfpt-lri/TEST_FILES.toml | 15 ++-- tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml | 18 +++-- tests/QS/regtest-tddfpt-sf/TEST_FILES.toml | 21 +++--- .../QS/regtest-tddfpt-static/TEST_FILES.toml | 3 +- tests/QS/regtest-tddfpt-stda/TEST_FILES.toml | 49 ++++++++----- tests/QS/regtest-tddfpt/TEST_FILES.toml | 57 +++++++++------ tests/matchers.py | 6 +- tests/xTB/regtest-stda/TEST_FILES.toml | 4 +- 20 files changed, 293 insertions(+), 155 deletions(-) diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index b83ce60520..9fba9c3675 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -996,8 +996,8 @@ CONTAINS INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index INTEGER, DIMENSION(maxspins) :: homo_spin, nao_spin, nmo_spin, nvirt_spin LOGICAL :: my_kpgrp - REAL(kind=dp) :: checksum, dipole_im, dipole_re, gap, & - oscillator_factor, spin_factor + REAL(kind=dp) :: checksum, dipole_im, dipole_re, fsum, & + gap, oscillator_factor, spin_factor REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_kp, evals, & oscillator_strength, transition_energy REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: transition_dipole_im, & @@ -1246,6 +1246,7 @@ CONTAINS WRITE (log_unit, '(T10,72("-"))') END IF + fsum = 0.0_dp DO istate = 1, nstates itrans = inds(istate) - 1 ikp = itrans/ntrans_kpoint + 1 @@ -1269,13 +1270,15 @@ CONTAINS WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') & "TDDFPT|", istate, evals(istate)*evolt, transition_dipole_abs, & oscillator_strength(inds(istate)) + fsum = fsum + oscillator_strength(inds(istate))**2 WRITE (log_unit, '(1X,A,T18,I7,T28,I7,T38,I7,T50,I7,T62,I7,T74,F10.5)') & "TDDFPT_KPOINT|", istate, ikp, ispin, iocc, ivirt, wkp(ikp) END IF END DO IF (log_unit > 0) THEN - WRITE (log_unit, '(/,T2,A,E14.6)') 'TDDFPT : CheckSum =', checksum + WRITE (log_unit, '(/,T2,A,E16.8)') 'TDDFPT : CheckSum E = ', checksum + WRITE (log_unit, '(T2,A,E16.8)') 'TDDFPT : CheckSum F = ', SQRT(fsum) WRITE (log_unit, "(1X,A)") & "-------------------------------------------------------------------------------" END IF diff --git a/src/qs_tddfpt2_properties.F b/src/qs_tddfpt2_properties.F index bda123a65f..cd7523618c 100644 --- a/src/qs_tddfpt2_properties.F +++ b/src/qs_tddfpt2_properties.F @@ -638,7 +638,8 @@ CONTAINS ! punch a checksum for the regs IF (log_unit > 0) THEN - WRITE (log_unit, '(/,T2,A,E14.6)') 'TDDFPT : CheckSum =', SQRT(SUM(evals**2)) + WRITE (log_unit, '(/,T2,A,E16.8)') 'TDDFPT : CheckSum E = ', SQRT(SUM(evals**2)) + WRITE (log_unit, '(/,T2,A,E16.8)') 'TDDFPT : CheckSum F = ', SQRT(SUM(ostrength**2)) END IF DEALLOCATE (trans_dipoles) diff --git a/tests/QS/regtest-acc-3/TEST_FILES.toml b/tests/QS/regtest-acc-3/TEST_FILES.toml index 54b4f991d9..373578f7cf 100644 --- a/tests/QS/regtest-acc-3/TEST_FILES.toml +++ b/tests/QS/regtest-acc-3/TEST_FILES.toml @@ -4,18 +4,31 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"H2O_GAPW_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.549263E+00}] -"H2O_GAPW_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.591112E+00}] -"H2O_GAPW_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609537E+00}] -"H2O_GAPW_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619726E+00}] -"H2O_GAPW_5.inp" = [{matcher="M037", tol=4.0E-06, ref=0.549152E+00}] -"H2O_GAPW_6.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609537E+00}] -"H2O_GAPW_XC_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619753E+00}] -"H2O_GAPW_XC_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.812844E+00}] -"H2O_GAPW_XC_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845355E+00}] -"H2O_GAPW_XC_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845366E+00}] -"H2O_GAPW_1_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.509938E+00}] -"Ne_GAPW_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.166970E+01}] +"H2O_GAPW_1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.549263E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20216999E+00}] +"H2O_GAPW_2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.591112E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.12090937E+00}] +"H2O_GAPW_3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609537E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.11603160E+00}] +"H2O_GAPW_4.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619726E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.31085431E+00}] +"H2O_GAPW_5.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.549152E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20218200E+00}] +"H2O_GAPW_6.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609537E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.11603160E+00}] + +"H2O_GAPW_XC_1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619753E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.31092654E+00}] +"H2O_GAPW_XC_2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.812844E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23147252E+00}] +"H2O_GAPW_XC_3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845355E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19604010E+00}] +"H2O_GAPW_XC_4.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845366E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19609008E+00}] +"H2O_GAPW_1_triplet.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.509938E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] +"Ne_GAPW_triplet.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.166970E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] "CH3-PBE-uks-xastdp-gapw-accurate.inp" = [{matcher="XAS_excit_ener", tol=1e-06, ref=265.389562}] "h2-rtbse-gapw-accurate.inp" = [{matcher="M115", tol=1e-3, ref=0.14890453E-005}, {matcher="M116", tol=1e-5, ref=0.00000000E+000}] diff --git a/tests/QS/regtest-acc-5/TEST_FILES.toml b/tests/QS/regtest-acc-5/TEST_FILES.toml index 5d085b331f..eb3c33c18e 100644 --- a/tests/QS/regtest-acc-5/TEST_FILES.toml +++ b/tests/QS/regtest-acc-5/TEST_FILES.toml @@ -3,13 +3,20 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"h2o_f01.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138486E+00}] -"h2o_f01_fine.inp" = [{matcher="M037", tol=1.0E-4, ref=0.132380E+00}] -"h2o_f01_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=1.012588E+00}] -"h2o_f01_pbe_gapwxc.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138495E+00}] -"h2o_f01_pbe.inp" = [{matcher="M037", tol=1.0E-4, ref=0.141293E+00}] -"h2o_f01_pbe_fine_xc.inp" = [{matcher="M037", tol=1.0E-4, ref=0.135849E+00}] -"h2o_f02_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=0.202091E+00}] +"h2o_f01.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.138486E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25308651E-01}] +"h2o_f01_fine.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.132380E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.38942157E-01}] +"h2o_f01_coulomb_only.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=1.012588E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.76042058E+00}] +"h2o_f01_pbe_gapwxc.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.138495E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25280541E-01}] +"h2o_f01_pbe.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.141293E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23553567E-01}] +"h2o_f01_pbe_fine_xc.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.135849E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.02746480E+00}] +"h2o_f02_coulomb_only.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.202091E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.27281353E+00}] "h2o_t01.inp" = [] "h2o_t02.inp" = [] "h2o_t03.inp" = [] @@ -32,3 +39,5 @@ "ft3.inp" = [] "ft3_fine.inp" = [] #EOF + + diff --git a/tests/QS/regtest-rixs/TEST_FILES.toml b/tests/QS/regtest-rixs/TEST_FILES.toml index ba36e672dc..b7ce3a81f2 100644 --- a/tests/QS/regtest-rixs/TEST_FILES.toml +++ b/tests/QS/regtest-rixs/TEST_FILES.toml @@ -1,25 +1,34 @@ #Testing the RIXS method and the keyword combinations it involves "CO-PBE0.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=519.422017}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.59403}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.59233793}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.08398985}] "CO-PBE0-res.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=519.422017}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.64185}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.59421403}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.08539235}] "CH3-PBE-roks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.06592}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.09939}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.53118944}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.15225345}] "CH3-PBE-uks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.236146}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=4.49095}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.57948051}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.13668041}] "H2O-PBE0.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=519.371583}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.46209}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.63681532}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.14896298}] "He-LDA_RIbas.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=25.875010}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=25.89828}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=2.3003326}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.75011307}] "Ne-LDA-e_range.inp" = [{matcher="XAS_excit_ener", tol=1e-08, ref=829.640319}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=17.53698}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=1.1162587}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20005484}] "SiH4-PBE0-admm-pseudo.inp" = [{matcher="XAS_excit_ener", tol=1e-08, ref=1803.939974}, - {matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=10.07673}] + {matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.52370352}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.22552373}] #EOF + diff --git a/tests/QS/regtest-stda-force/TEST_FILES.toml b/tests/QS/regtest-stda-force/TEST_FILES.toml index d0a455360f..e27add774c 100644 --- a/tests/QS/regtest-stda-force/TEST_FILES.toml +++ b/tests/QS/regtest-stda-force/TEST_FILES.toml @@ -13,6 +13,8 @@ "h2o_f07.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23463663670936}] "h2o_f08a.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23033099140069}] "h2o_f08b.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23207213802078}] -"CH2O_stda-xtb-s_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.779158E-01}] -"water_xTB_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.236163E+00}] +"CH2O_stda-xtb-s_virtual_shift.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-06, ref=0.779158E-01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"water_xTB_virtual_shift.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-06, ref=0.23616331E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.43409201E-02}] #EOF diff --git a/tests/QS/regtest-tddfpt-2/TEST_FILES.toml b/tests/QS/regtest-tddfpt-2/TEST_FILES.toml index 1ced897f48..a88bffb2b1 100644 --- a/tests/QS/regtest-tddfpt-2/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-2/TEST_FILES.toml @@ -7,23 +7,32 @@ # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-TZV2P-GTH level of theory. # Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60 # Reference TDDFT triplet excitation energies (in eV): 3.18, 5.70, 6.94 ??? -"ch2o_pbe_rks_s_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.80635}] -"ch2o_pbe_rks_t_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.06218}] +"ch2o_pbe_rks_s_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.27670937}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.014436133}] + +"ch2o_pbe_rks_t_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.26275058}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / DZVP-GTH level of theory. # Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50 # Reference TDDFT triplet excitation energies (in eV): 3.16, 4.79, 6.48 -"ch2o_pbe0_rks_s_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=4.07191}] -"ch2o_pbe0_rks_t_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.29612}] +"ch2o_pbe0_rks_s_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.53798789}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.059244807}] +"ch2o_pbe0_rks_t_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.38399714}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] # Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH level of theory # using the auxiliary density matrix method with aug-cFIT3 auxiliary basis set. # Further acceleration techniques in use are: # ch2o_pbe0_rks_s_tddfpt_admm -- compute excited states simultaneously using one MPI process per excited state # ch2o_pbe0_rks_s_tddfpt_admm2 -- reduced TDDFPT plane wave cutoff # Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70 -"ch2o_pbe0_rks_s_tddfpt_admm.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.96493}] -"ch2o_pbe0_rks_s_tddfpt_admm2.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.96586}] +"ch2o_pbe0_rks_s_tddfpt_admm.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.25518424}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0080539984}] +"ch2o_pbe0_rks_s_tddfpt_admm2.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.25525564}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0079639291}] # Compute the lowest 3 doublet excited states of a nitrogen monooxyde molecule at PBE / aug-TZV2P-GTH level of theory. # Reference excitation energies (in eV): 0.13, 5.44, 6.14 -"no_pbe_uks_d_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-02, ref=0.18686}] -"o2_pbe_uks_t_tddfpt.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-02, ref=5.13907}] +"no_pbe_uks_d_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.21062029}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.010535969}] +"o2_pbe_uks_t_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.811288}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.044551181}] #EOF diff --git a/tests/QS/regtest-tddfpt-3/TEST_FILES.toml b/tests/QS/regtest-tddfpt-3/TEST_FILES.toml index da80c025a8..a21379ccc5 100644 --- a/tests/QS/regtest-tddfpt-3/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-3/TEST_FILES.toml @@ -5,11 +5,18 @@ # for details see cp2k/tools/do_regtest # # test of new LSD KERNEL and finite differences -"ch2o_t1.inp" = [{matcher="M037", tol=5.0E-06, ref=0.181985E+00}] -"ch2o_t2.inp" = [{matcher="M037", tol=5.0E-06, ref=0.241729E+00}] -"ch2o_t3.inp" = [{matcher="M037", tol=5.0E-06, ref=0.182932E+00}] -"ch2o_t4.inp" = [{matcher="M037", tol=5.0E-06, ref=0.241502E+00}] -"h2o_fxc_lda.inp" = [{matcher="M037", tol=5.0E-06, ref=0.599836E+00}] -"h2o_fxc_pade.inp" = [{matcher="M037", tol=5.0E-06, ref=0.599826E+00}] -"h2o_fxc_gga.inp" = [{matcher="M037", tol=5.0E-06, ref=0.789552E+00}] +"ch2o_t1.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.181985E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=1.3542969E-06}] +"ch2o_t2.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.241729E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] +"ch2o_t3.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.182932E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] +"ch2o_t4.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.241502E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] +"h2o_fxc_lda.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.599836E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.35866870E+00}] +"h2o_fxc_pade.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.599826E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.35863666E+00}] +"h2o_fxc_gga.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.789552E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.26121435E+00}] #EOF diff --git a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml index a39fe36561..eb1312b095 100644 --- a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml @@ -4,27 +4,50 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"test01.inp" = [{matcher="M037", tol=5.0E-06, ref=0.976371E+00}] -"test02.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102132E+01}] -"test03.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102132E+01}] -"test04.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102641E+01}] -"test05.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101974E+01}] -"test06.inp" = [{matcher="M037", tol=5.0E-06, ref=0.102171E+01}] -"test07.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101792E+01}] -"test08.inp" = [{matcher="M037", tol=5.0E-06, ref=0.103120E+01}] -"test09.inp" = [{matcher="M037", tol=5.0E-06, ref=0.101371E+01}] -"test10.inp" = [{matcher="M037", tol=5.0E-06, ref=0.997064E+00}] -"test11.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105541E+01}] -"test12.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105058E+01}] -"test13.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105541E+01}] -"test14.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105058E+01}] -"test15.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109231E+01}] -"test16.inp" = [{matcher="M037", tol=5.0E-06, ref=0.106367E+01}] -"test17.inp" = [{matcher="M037", tol=5.0E-06, ref=0.170669E+01}] -"test18.inp" = [{matcher="M037", tol=5.0E-06, ref=0.169670E+01}] -"test19.inp" = [{matcher="M037", tol=5.0E-06, ref=0.121034E+01}] -"test20.inp" = [{matcher="M037", tol=5.0E-06, ref=0.120983E+01}] -"test21.inp" = [{matcher="M037", tol=5.0E-06, ref=0.105522E+01}] -"test22.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109138E+01}] -"test23.inp" = [{matcher="M037", tol=5.0E-06, ref=0.109296E+01}] +"test01.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.976371E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.68361623E+00}] +"test02.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102132E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.46742375E+00}] +"test03.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102132E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.46742375E+00}] +"test04.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102641E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.47040243E+00}] +"test05.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101974E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.51806893E+00}] +"test06.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102171E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.51654905E+00}] +"test07.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101792E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25618814E+00}] +"test08.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.103120E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25171056E+00}] +"test09.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101371E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=5.0E-06, ref=0.27971686E+00}] +"test10.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.997064E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.27944902E+00}] +"test11.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105541E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.50216020E+00}] +"test12.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105058E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.49836007E+00}] +"test13.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105541E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.50216020E+00}] +"test14.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105058E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.49836007E+00}] +"test15.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109231E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.29056550E+00}] +"test16.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.106367E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.28639628E+00}] +"test17.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.170669E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.38168259E+00}] +"test18.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.169670E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.36804915E+00}] +"test19.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.121034E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55528111E+00}] +"test20.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.120983E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55941262E+00}] +"test21.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105522E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.50530057E+00}] +"test22.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109138E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.30004660E+00}] +"test23.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109296E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.29012297E+00}] #EOF diff --git a/tests/QS/regtest-tddfpt-bse/TEST_FILES.toml b/tests/QS/regtest-tddfpt-bse/TEST_FILES.toml index eb4773a25b..9888ee6229 100644 --- a/tests/QS/regtest-tddfpt-bse/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-bse/TEST_FILES.toml @@ -3,6 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"H2O.inp" = [{matcher="M037", tol=2.0E-04, ref=2.14632}] -"H2O_W_only.inp" = [{matcher="M037", tol=2.0E-05, ref=0.952977}] +"H2O.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-04, ref=2.14632}] +"H2O_W_only.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.952977}] #EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml index d22a9f89ec..a422ae77ad 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml @@ -3,11 +3,16 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"h2o_f01.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138356E+00}] -"h2o_f01_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=0.101128E+01}] -"h2o_f01_pbe_gapwxc.inp" = [{matcher="M037", tol=1.0E-4, ref=0.138361E+00}] -"h2o_f01_pbe.inp" = [{matcher="M037", tol=1.0E-4, ref=0.141150E+00}] -"h2o_f02_coulomb_only.inp" = [{matcher="M037", tol=1.0E-4, ref=0.202091E+00}] +"h2o_f01.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.138356E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25387674E-01}] +"h2o_f01_coulomb_only.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.101128E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.75726244E+00}] +"h2o_f01_pbe_gapwxc.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.138361E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.25358571E-01}] +"h2o_f01_pbe.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.141150E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23629425E-01}] +"h2o_f02_coulomb_only.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-4, ref=0.202091E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.27281353E+00}] "h2o_t01.inp" = [] "h2o_t02.inp" = [] "h2o_t03.inp" = [] diff --git a/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml b/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml index 2969864ccf..0863fb0c8d 100644 --- a/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml @@ -4,16 +4,30 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"H2O_GAPW_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548880E+00}] -"H2O_GAPW_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.590943E+00}] -"H2O_GAPW_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609312E+00}] -"H2O_GAPW_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619451E+00}] -"H2O_GAPW_5.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548873E+00}] -"H2O_GAPW_6.inp" = [{matcher="M037", tol=4.0E-06, ref=0.609352E+00}] -"H2O_GAPW_XC_1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.619451E+00}] -"H2O_GAPW_XC_2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.812642E+00}] -"H2O_GAPW_XC_3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845166E+00}] -"H2O_GAPW_XC_4.inp" = [{matcher="M037", tol=4.0E-06, ref=0.845146E+00}] -"H2O_GAPW_1_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.509622E+00}] -"Ne_GAPW_triplet.inp" = [{matcher="M037", tol=4.0E-06, ref=0.166970E+01}] +"H2O_GAPW_1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.548880E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20236328E+00}] +"H2O_GAPW_2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.590943E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.12096217E+00}] +"H2O_GAPW_3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609312E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.11606258E+00}] +"H2O_GAPW_4.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619451E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.31089285E+00}] +"H2O_GAPW_5.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.548873E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20235757E+00}] +"H2O_GAPW_6.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609352E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.11607335E+00}] +"H2O_GAPW_XC_1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619451E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.31095647E+00}] +"H2O_GAPW_XC_2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.812642E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23146084E+00}] +"H2O_GAPW_XC_3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845166E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19601464E+00}] +"H2O_GAPW_XC_4.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845146E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19606565E+00}] +"H2O_GAPW_1_triplet.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.509622E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] +"Ne_GAPW_triplet.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.166970E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}] #EOF + + diff --git a/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml b/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml index e9d80f5877..8c07b4de04 100644 --- a/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-lri/TEST_FILES.toml @@ -3,9 +3,14 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"h2o_lri01_only_es.inp" = [{matcher="M037", tol=1.0E-05, ref=0.941247E+00}] -"h2o_lri02_es_and_gs.inp" = [{matcher="M037", tol=3.0E-05, ref=0.942152E+00}] -"h2o_hfxlr.inp" = [{matcher="M037", tol=2.0E-05, ref=0.216753E+00}] -"h2o_t01.inp" = [{matcher="M037", tol=2.0E-05, ref=0.247964E+00}] -"h2o_t02.inp" = [{matcher="M037", tol=2.0E-05, ref=0.236972E+00}] +"h2o_lri01_only_es.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.941247E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.69755390E+00}] +"h2o_lri02_es_and_gs.inp" = [{matcher="TDDFPT_Check_Energy", tol=3.0E-05, ref=0.942152E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=5.0E-06, ref=0.69710682E+00}] +"h2o_hfxlr.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.216753E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17517850E+00}] +"h2o_t01.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.247964E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.44583274E-01}] +"h2o_t02.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.236972E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.44395059E-01}] #EOF diff --git a/tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml b/tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml index f880cb66a2..6624831138 100644 --- a/tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml @@ -1,10 +1,16 @@ # -"h2o_01.inp" = [{matcher="M037", tol=4.0E-06, ref=0.874827E+00}] -"h2o_02.inp" = [{matcher="M037", tol=4.0E-06, ref=26.43662E+00}] -"h2o_03.inp" = [{matcher="M037", tol=4.0E-06, ref=0.489483E+00}] -"h2o_04.inp" = [{matcher="M037", tol=4.0E-06, ref=27.18182E+00}] -"h2o_05.inp" = [{matcher="M037", tol=4.0E-06, ref=0.656555E+00}] -"h2o_06.inp" = [{matcher="M037", tol=4.0E-06, ref=27.18380E+00}] +"h2o_01.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.874827E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.44502378E+00}] +"h2o_02.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=26.43662E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.34951563E-01}] +"h2o_03.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.489483E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.62277309E-01}] +"h2o_04.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=27.18182E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.39923474E-01}] +"h2o_05.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.656555E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.21451929E+00}] +"h2o_06.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=27.18380E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.39133213E-01}] #"dip01.inp" = [] #"dip02.inp" = [] #"dip03.inp" = [] diff --git a/tests/QS/regtest-tddfpt-sf/TEST_FILES.toml b/tests/QS/regtest-tddfpt-sf/TEST_FILES.toml index 7470d07158..214bdddebb 100644 --- a/tests/QS/regtest-tddfpt-sf/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-sf/TEST_FILES.toml @@ -3,16 +3,15 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"h2o_pade.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=-6.92175}] -"h2o_pbe.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=-6.95678}] -"h2o_pbe0_col.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=11.73433}] -"h2o_pbe0_admm_pbex.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=9.59331}] -"h2o_pbe0_admm_none.inp" = [{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=9.74160}] +"h2o_pade.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.26282839}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] +"h2o_pbe.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.25910299}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] +"h2o_pbe0_col.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=1.1975243}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] +"h2o_pbe0_admm_pbex.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=1.0887209}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] +"h2o_pbe0_admm_none.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=1.0951601}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}] # #EOF - - - - - - diff --git a/tests/QS/regtest-tddfpt-static/TEST_FILES.toml b/tests/QS/regtest-tddfpt-static/TEST_FILES.toml index a174ea107d..f9d51ff36d 100644 --- a/tests/QS/regtest-tddfpt-static/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-static/TEST_FILES.toml @@ -3,5 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"CH3_tddfpt_smeared_occ.inp" = [{matcher="M037", tol=1.0E-05, ref=0.490948E+00}] +"CH3_tddfpt_smeared_occ.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.490948E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.16422451E+00}] #EOF diff --git a/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml b/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml index 65e3c28e58..e1d3aa88b4 100644 --- a/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-stda/TEST_FILES.toml @@ -3,20 +3,37 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"CH2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.349885E+00}] -"CH2Oplus_tddfpt_stda-lsd.inp" = [{matcher="M037", tol=1.0E-05, ref=0.212147E+00}] -"CH2O_tddfpt_stda-pbe-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.125452E+00}] -"CH2O_tddfpt_stda-pbe-s_doexchange.inp" = [{matcher="M037", tol=1.0E-05, ref=0.155105E+00}] -"CH2O_tddfpt_stda-xtb-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.150482E+00}] -"CH2O_stda-xtb-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.779158E-01}] -"CH2O_stda-dip.inp" = [{matcher="M037", tol=1.0E-05, ref=0.779158E-01}] -"H2O_tddfpt_stda-pbe-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.599658E+00}] -"H2Oplus_tddfpt_stda-pbe-lsd.inp" = [{matcher="M037", tol=1.0E-05, ref=0.463329E+00}] -"H2O_tddfpt_stda-pbe-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.595565E+00}] -"H2O_tddfpt_stda-pbe0-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.637391E+00}] -"H2O_tddfpt_stda-pbe0-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.633489E+00}] -"H2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.173147E+00}] -"NO_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.375613E+00}] -"water_xTB.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] -"water_xTBi_NTO.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] +"CH2O_tddfpt_stda-s-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.349885E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.10187317E+00}] +"CH2Oplus_tddfpt_stda-lsd.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.2121448E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.01054034E+00}] +"CH2O_tddfpt_stda-pbe-s.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.125452E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=5.56620210E-07}] +"CH2O_tddfpt_stda-pbe-s_doexchange.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.155105E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"CH2O_tddfpt_stda-xtb-s.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.150482E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"CH2O_stda-xtb-s.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.779158E-01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"CH2O_stda-dip.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.779158E-01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"H2O_tddfpt_stda-pbe-s.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.599658E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.33016539E+00}] +"H2Oplus_tddfpt_stda-pbe-lsd.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.463329E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.10528684E+00}] +"H2O_tddfpt_stda-pbe-t.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.595565E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"H2O_tddfpt_stda-pbe0-s.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.637391E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20413339E+00}] +"H2O_tddfpt_stda-pbe0-t.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.633489E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"H2O_tddfpt_stda-s-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.173147E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.93824070E-01}] +"NO_tddfpt_stda-s-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=1.0E-05, ref=0.375613E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.43019802E-01}] +"water_xTB.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.125917E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23141624E-02}] +"water_xTBi_NTO.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.125917E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.23141624E-02}] #EOF + diff --git a/tests/QS/regtest-tddfpt/TEST_FILES.toml b/tests/QS/regtest-tddfpt/TEST_FILES.toml index 6160c6cc1e..9054be5f31 100644 --- a/tests/QS/regtest-tddfpt/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt/TEST_FILES.toml @@ -3,26 +3,41 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"H2O_tddfpt-s-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.600232E+00}] -"H2O_tddfpt-t-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.289055E+00}] -"H2Oplus_tddfpt.inp" = [{matcher="M037", tol=4.0E-06, ref=0.505543E+00}] -"NO_tddfpt-s-1.inp" = [{matcher="M037", tol=4.0E-06, ref=0.319837E+00}] -"NO_tddfpt-t-1.inp" = [{matcher="M037", tol=2.0E-04, ref=0.324319E+00}] -"H2O_tddfpt-s-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.543390E+00}] -"H2O_tddfpt-t-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.548605E+00}] -"NO_tddfpt-t-2.inp" = [{matcher="M037", tol=4.0E-06, ref=0.340342E+00}] -"H2O_tddfpt-s-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.543390E+00}] -"H2O_tddfpt-t-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.579030E+00}] -"NO_tddfpt-s-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.326331E+00}] -"NO_tddfpt-t-3.inp" = [{matcher="M037", tol=4.0E-06, ref=0.340342E+00}] -"H2O_tddfpt_NTO.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] -"H2O_tddfpt_NTO_slist.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] -"H2O_tddfpt_NTO_restart.inp" = [{matcher="M037", tol=4.0E-06, ref=0.542432E+00}] -"H2_kp_tddfpt_none_mp.inp" = [{matcher="M037", tol=4.0E-06, ref=0.658268E+00}, - {matcher="TDDFPT_osc_strength", tol=4.0E-06, ref=0.259491E+00}] -"H2_kp_tddfpt_none_general.inp" = [{matcher="M037", tol=4.0E-06, ref=0.658268E+00}, - {matcher="TDDFPT_osc_strength", tol=4.0E-06, ref=0.259491E+00}] -"H2_kp_tddfpt_none_sym.inp" = [{matcher="M037", tol=4.0E-06, ref=0.465466E+00}, - {matcher="TDDFPT_osc_strength", tol=4.0E-06, ref=0.518983E+00}] +"H2O_tddfpt-s-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.600232E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.34988682E+00}] +"H2O_tddfpt-t-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.289055E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"H2Oplus_tddfpt.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.505543E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.62386463E+00}] +"NO_tddfpt-s-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.319837E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17400034E+00}] +"NO_tddfpt-t-1.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-04, ref=0.324319E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17749409E+00}] +"H2O_tddfpt-s-2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.543390E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.87457752E+00}] +"H2O_tddfpt-t-2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.548605E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"NO_tddfpt-t-2.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.340342E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20517879E+00}] +"H2O_tddfpt-s-3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.543390E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.87457752E+00}] +"H2O_tddfpt-t-3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.579030E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}] +"NO_tddfpt-s-3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.326331E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19744180E+00}] +"NO_tddfpt-t-3.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.340342E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.20517879E+00}] +"H2O_tddfpt_NTO.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.542432E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.13785419E+00}] +"H2O_tddfpt_NTO_slist.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.542432E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.13785419E+00}] +"H2O_tddfpt_NTO_restart.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.542432E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.13785419E+00}] +"H2_kp_tddfpt_none_mp.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.658268E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=4.0E-06, ref=0.36697616E+00}] +"H2_kp_tddfpt_none_general.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.658268E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=4.0E-06, ref=0.36697616E+00}] +"H2_kp_tddfpt_none_sym.inp" = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.465466E+00}, + {matcher="TDDFPT_Check_Osc_Strength", tol=4.0E-06, ref=0.51898266E+00}] # #EOF diff --git a/tests/matchers.py b/tests/matchers.py index 93d52e988e..4e6615aff1 100644 --- a/tests/matchers.py +++ b/tests/matchers.py @@ -147,7 +147,8 @@ registry["M033"] = GenericMatcher(r"Dispersion energy:", col=3) registry["M034"] = GenericMatcher(r"ISSC| all operator: CheckSum =", col=6) registry["M035"] = GenericMatcher(r"Energy components", col=7) registry["M036"] = GenericMatcher(r"ISSC| response: CheckSum =", col=5) -registry["M037"] = GenericMatcher(r"TDDFPT : CheckSum =", col=5) +registry["TDDFPT_Check_Energy"] = GenericMatcher(r"TDDFPT : CheckSum E =", col=6) +registry["TDDFPT_Check_Osc_Strength"] = GenericMatcher(r"TDDFPT : CheckSum F =", col=6) registry["M038"] = GenericMatcher(r"ISSC| CheckSum K =", col=5) registry["M039"] = GenericMatcher(r"X=", col=2) registry["M040"] = GenericMatcher(r"HELIUM| Total energy =", col=5) @@ -177,8 +178,7 @@ registry["M064"] = GenericMatcher(r"^ C", col=3) registry["M065"] = GenericMatcher(r"^ C", col=4) registry["M066"] = GenericMatcher(r"HF Etotal", col=3) registry["M067"] = GenericMatcher(r"Energy Level:", col=9) -registry["TDDFPT_excit_ener"] = GenericMatcher(r"TDDFPT| 1", col=3) -registry["TDDFPT_osc_strength"] = GenericMatcher(r"TDDFPT| 1", col=7) + registry["M069"] = GenericMatcher(r"Log(1-CN):", col=10) registry["M070"] = GenericMatcher(r"MD| Temperature [K]", col=4) registry["M071"] = GenericMatcher(r"Current value of constraint", col=6) diff --git a/tests/xTB/regtest-stda/TEST_FILES.toml b/tests/xTB/regtest-stda/TEST_FILES.toml index cda95f98b3..1002a07924 100644 --- a/tests/xTB/regtest-stda/TEST_FILES.toml +++ b/tests/xTB/regtest-stda/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"water_xTB.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}] -"water_xTB_2.inp" = [{matcher="M037", tol=2.0E-05, ref=0.186821E+00}] +"water_xTB.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.125917E+00}] +"water_xTB_2.inp" = [{matcher="TDDFPT_Check_Energy", tol=2.0E-05, ref=0.186821E+00}] #EOF