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Adjust regtests (#5147)

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SY Wang 2026-05-07 21:34:27 +08:00 • committed by GitHub
parent 223025a8ce
commit cfc8a4eba2
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3 changed files with 8 additions and 2 deletions
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3
tests/QS/regtest-gpw-4/N.inp
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@ -47,6 +47,9 @@
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.4
ALPHA_MAG 1.6
BETA 1.0
BETA_MAG 0.0
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING

3
tests/QS/regtest-gpw-4/N_notfixedMM.inp
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@ -47,6 +47,9 @@
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.4
ALPHA_MAG 1.6
BETA 1.0
BETA_MAG 0.0
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING

4
tests/QS/regtest-gpw-4/TEST_FILES.toml
View file

@ -59,8 +59,8 @@
#multiple ddapc restraints
"He3_multi_ddapc.inp" = [{matcher="E_total", tol=3e-09, ref=-7.58374882585469}]
#many added MOS with LSD
"N.inp" = [{matcher="E_total", tol=2e-13, ref=-9.73919798338060}]
"N_notfixedMM.inp" = [{matcher="E_total", tol=2e-13, ref=-9.73919798338060}]
"N.inp" = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}]
"N_notfixedMM.inp" = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}]
#new diagonalization
"h2o-otdiag.inp" = [{matcher="E_total", tol=8e-13, ref=-17.09951347030604}]
"h2o-diag.inp" = [{matcher="E_total", tol=6e-14, ref=-16.10105776251690}]