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Fix C-levelshift.inp with 4 ranks

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Ole Schütt 2026-01-02 23:06:50 +01:00 • committed by Ole Schütt
parent 8fb51244e9
commit 59cf93c597
2 changed files with 2 additions and 2 deletions
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2
tests/QS/regtest-gapw-2/C-levelshift.inp
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@ -29,7 +29,7 @@
EPSFIT 1.0E-4
EPSISO 1.0E-12
EPSRHO0 1.0E-6
EPS_DEFAULT 1.0E-8
EPS_DEFAULT 5.0E-8
EXTRAPOLATION USE_PREV_P
LMAXN0 2
LMAXN1 6

2
tests/QS/regtest-gapw-2/TEST_FILES.toml
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@ -8,7 +8,7 @@
"Li-ROKS.inp" = [{matcher="E_total", tol=3e-14, ref=-7.3389104099416302}]
"NO2-ROKS.inp" = [{matcher="E_total", tol=1.0E-14, ref=-203.77833570926944}]
# Level-shifting for ROKS
"C-levelshift.inp" = [{matcher="E_total", tol=3e-13, ref=-37.446946584782182}]
"C-levelshift.inp" = [{matcher="E_total", tol=3e-13, ref=-37.44694657908244}]
# Check restart for nmo = 0
"H2-pbe-restart-run.inp" = [{matcher="E_total", tol=6e-13, ref=-0.60698327541571}]
"H2-pbe-restart-rerun.inp" = [{matcher="E_total", tol=7e-13, ref=-0.60698327541577}]