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Test native SKALA chunk routing across SCF iterations (#5555)

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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
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Johann Potot. 2026-07-20 11:42:52 +02:00 • committed by GitHub
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commit a05d36a5d9
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2 changed files with 2 additions and 2 deletions
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2
tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp
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@ -27,7 +27,7 @@
&SCF
EPS_SCF 1.0E-5
IGNORE_CONVERGENCE_FAILURE T
MAX_SCF 1
MAX_SCF 2
SCF_GUESS ATOMIC
&DIAGONALIZATION
&END DIAGONALIZATION

2
tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml
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@ -2,7 +2,7 @@
"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-3, ref=0.0}]
"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=1e-3, ref=0.0}]
"H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-1.04111543882624}]
"H2_NATIVE_SKALA_GPW_SMOOTH.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
{matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=2.00000875882},
{matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},