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XAS_TDP| Tightened regtests thresholds
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abussy committed Mar 30, 2020
1 parent 398120c commit 99ee7b4
Showing 1 changed file with 11 additions and 11 deletions.
22 changes: 11 additions & 11 deletions tests/QS/regtest-xastdp/TEST_FILES
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#Testing the XAS_TDP method and the keyword combinations it involves
#Checking that the user can spefify his own RI_XAS basis set + simple LDA
Ne-LDA-extRI_XAS.inp 88 1e-06 833.277232
Ne-LDA-extRI_XAS.inp 88 1e-08 833.277232
#Checking that the searched excitation energies can be defined by a range
Ne-LDA-e_range.inp 88 1e-06 829.640328
Ne-LDA-e_range.inp 88 1e-08 829.640328
#Checking full TDDFT and simple hybrid functional
H2O-B3LYP-full.inp 88 1e-06 519.570612
H2O-B3LYP-full.inp 88 1e-08 519.570612
#Checking the ability to restart for PDOS and CUBES
H2O-B3LYP-full-restart.inp 0
#Checking the non-zero RI_REGION for better density projection
C2H2-PBE-ri_region.inp 88 1e-06 269.849841
C2H2-PBE-ri_region.inp 88 1e-08 269.849841
#Checking truncated and shortrange operators for exchange in PBCs
#as well as the use of RI metrics for screening
Ne-pbc-shortrange.inp 88 1e-06 890.494623
Ne-pbc-shortrange-metric.inp 88 1e-06 890.495800
Ne-pbc-truncated.inp 88 1e-06 890.773794
Ne-pbc-truncated-metric.inp 88 1e-06 890.780820
Ne-pbc-shortrange.inp 88 1e-08 890.494623
Ne-pbc-shortrange-metric.inp 88 1e-08 890.495800
Ne-pbc-truncated.inp 88 1e-08 890.773794
Ne-pbc-truncated-metric.inp 88 1e-08 890.780820
#Checking the use of pseudo-potential and ADMM
SiH4-PBE0-admm-pseudo.inp 88 1e-06 146.188189
SiH4-PBE0-admm-pseudo.inp 88 1e-08 146.188189
#Checking open-shell calculation with non-singlet ground state
CH3-PBE-uks.inp 88 1e-06 265.243216
#Checking singlet, triplet, spin-conserving, spin-flip and SOC
Ar-HF-2p-SOC-rcs.inp 88 1e-06 261.348884
Ar-HF-2p-SOC-os.inp 88 1e-06 261.347343
Ar-HF-2p-SOC-rcs.inp 88 1e-08 261.348884
Ar-HF-2p-SOC-os.inp 88 1e-08 261.347343
#EOF

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