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Regtests for TDDFPT Oscillator Strength (#5192)

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Juerg Hutter 2026-05-15 10:16:25 +02:00 • committed by GitHub
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20 changed files with 293 additions and 155 deletions
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9
src/qs_tddfpt2_methods.F
View file

@ -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

3
src/qs_tddfpt2_properties.F
View file

@ -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)

37
tests/QS/regtest-acc-3/TEST_FILES.toml
View file

@ -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}]

23
tests/QS/regtest-acc-5/TEST_FILES.toml
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@ -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

25
tests/QS/regtest-rixs/TEST_FILES.toml
View file

@ -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

6
tests/QS/regtest-stda-force/TEST_FILES.toml
View file

@ -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

25
tests/QS/regtest-tddfpt-2/TEST_FILES.toml
View file

@ -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

21
tests/QS/regtest-tddfpt-3/TEST_FILES.toml
View file

@ -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

69
tests/QS/regtest-tddfpt-4/TEST_FILES.toml
View file

@ -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

4
tests/QS/regtest-tddfpt-bse/TEST_FILES.toml
View file

@ -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

15
tests/QS/regtest-tddfpt-force-gapw/TEST_FILES.toml
View file

@ -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" = []

38
tests/QS/regtest-tddfpt-gapw/TEST_FILES.toml
View file

@ -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

15
tests/QS/regtest-tddfpt-lri/TEST_FILES.toml
View file

@ -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

18
tests/QS/regtest-tddfpt-rse-1/TEST_FILES.toml
View file

@ -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" = []

21
tests/QS/regtest-tddfpt-sf/TEST_FILES.toml
View file

@ -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

3
tests/QS/regtest-tddfpt-static/TEST_FILES.toml
View file

@ -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

49
tests/QS/regtest-tddfpt-stda/TEST_FILES.toml
View file

@ -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

57
tests/QS/regtest-tddfpt/TEST_FILES.toml
View file

@ -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

6
tests/matchers.py
View file

@ -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)

4
tests/xTB/regtest-stda/TEST_FILES.toml
View file

@ -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