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Fix thresholds
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@fstein93
Frederick Stein authored and fstein93 committed Sep 22, 2021
1 parent 6ed3193 commit 9f1e18e
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Showing 7 changed files with 8 additions and 8 deletions.
2 changes: 1 addition & 1 deletion tests/QS/regtest-debug-2/TEST_FILES
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# 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_lri.inp 87 1e-05 0.219139762139E+02
h2o_lri.inp 87 2e-05 0.219139762139E+02
h2o_pade_fd.inp 87 1e-05 0.166348378051E+02
h2o_hfx.inp 87 1e-05 0.155040875037E+02
h2o_hfx_admm.inp 87 1e-05 0.151709407272E+02
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4 changes: 2 additions & 2 deletions tests/QS/regtest-mp2-admm-grad/TEST_FILES
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H2O_grad_admm_none.inp 11 3e-08 -16.859418653319167
CH_grad_admm_none.inp 11 3e-08 -5.846828570293429
H2O_grad_admm.inp 11 1e-08 -16.879784977560586
CH_grad_admm.inp 11 2e-08 -5.847426908150737
H2O_grad_admm.inp 11 3e-08 -16.879784977560586
CH_grad_admm.inp 11 7e-08 -5.847426908150737
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-admm-stress/TEST_FILES
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H2O_stress_admm_none.inp 31 1e-05 -8.79387492676E+00
CH_stress_admm_none.inp 31 1e-05 -3.60942616841E+00
H2O_stress_admm.inp 31 1e-05 -9.35749575951E+00
CH_stress_admm.inp 31 1e-05 -3.52130924779E+00
CH_stress_admm.inp 31 3e-04 -3.52130924779E+00
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-block/TEST_FILES
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Expand Up @@ -2,5 +2,5 @@ H2O_block_mp2.inp 11 7e-08 -17.182
CH3_block_mp2.inp 11 3e-10 -7.284101370683207
H2O_block_lr.inp 11 3e-10 -16.850610874885060
H2O_block_rpa.inp 11 3e-10 -17.145691221375799
H2O_block_mp2_grad.inp 11 3e-08 -16.990050036582446
H2O_block_mp2_grad.inp 11 4e-08 -16.990050036582446
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-lr-grad/TEST_FILES
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H2O_mp2_lr.inp 11 4e-08 -16.928059662351437
H2O_mp2_lr_mme.inp 11 4e-08 -16.852688077184180
CH_mp2_lr.inp 11 6e-08 -7.102688886594847
CH_mp2_lr.inp 11 2e-07 -7.102688886594847
H2O_mp2_lr_Coulomb_metric.inp 0
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-lr-stress/TEST_FILES
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H2O_mp2_lr.inp 31 2e-05 -9.32626734433E+00
CH_mp2_lr.inp 31 2e-05 -5.76778050488E+00
CH_mp2_lr.inp 31 2e-04 -5.76778050488E+00
H2O_mp2_lr_Coulomb_metric.inp 31 2e-05 -9.32473681187E+00
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-lr/TEST_FILES
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H2O-mp2-direct-lr.inp 11 1e-8 -76.049579373265885
H2O-mp2-gpw-lr.inp 11 1e-8 -16.964068900743456
H2O-ri-mp2-lr.inp 11 1e-8 -16.861821881785879
H2O-ri-mp2-lr-mme.inp 11 7e-6 -16.856287095033281
H2O-ri-mp2-lr-mme.inp 11 8e-6 -16.856287095033281
#EOF

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