From a05d36a5d95d46814c78d5c7054d02efd2090af2 Mon Sep 17 00:00:00 2001 From: "Johann Potot." Date: Mon, 20 Jul 2026 11:42:52 +0200 Subject: [PATCH] Test native SKALA chunk routing across SCF iterations (#5555) Co-authored-by: Johann Pototschnig --- .../H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp | 2 +- tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp index 683adc123c..d2a3f65b34 100644 --- a/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp +++ b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp @@ -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 diff --git a/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml index d1858ded5d..5899459292 100644 --- a/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml +++ b/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml @@ -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},