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Adjust threshold
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Frederick Stein authored and fstein93 committed Feb 6, 2023
1 parent 4ed5e4c commit 5def639
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion tests/QS/regtest-rtp-5/TEST_FILES
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ H2O-charged-dens-pulse-3.inp 1 1e-13 -16.
H2O-charged-dens-pulse-4.inp 1 1e-13 -16.81031776489433
H2O-charged-dens-pulse-5.inp 1 1e-13 -16.80215384578111
# 'simple molecule': use wfn-mixing and MOM method to prepare a new initial state. Provide the same results as MO-based for strict treshold.
H2O-wfn-mix-dens-pulse-1.inp 1 1e-13 -16.80397942635466
H2O-wfn-mix-dens-pulse-1.inp 1 6e-11 -16.80397942635466
H2O-mom-dens-pulse-1.inp 1 1e-13 -16.77310344331094
# Periodic system: try with molecule in PBC and smearing
H2O-periodic-dens-pulse-1.inp 1 1e-13 -17.17071488628162
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