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Adjust 2 thresholds due to new collocate implementation
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@oschuett
oschuett committed Jun 26, 2020
1 parent dcc0291 commit cf02a8c
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-1/TEST_FILES
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ H2O-qmmm-gauss-8.inp 1 2e-13
H2O-qmmm-gauss-9.inp 1 5e-14 -16.69361998788292
H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
H2O-qmmm-gauss-12.inp 1 6e-14 -16.85836829399367
H2O-qmmm-gauss-12.inp 1 2e-13 -16.85836829399367
H2O-qmmm-gauss-13.inp 1 6e-13 -16.67363982385439
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-3/TEST_FILES
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Expand Up @@ -21,7 +21,7 @@ sio2-qmmm-gauss-2.inp 1 3e-13 -4
sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817
constr.inp 7 7e-12 -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099562919
C4H10-qmmm-gauss-12.inp 1 2E-13 -14.20640099562919
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp 1 9e-14 -30.72831524249530
constr_hb_qm.inp 1 8e-14 -30.55019251858206
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