Increase threshold for eigenvector orthonormality check if enabled

2026-07-28 06:05:29 -04:00 · 2023-08-03 15:03:17 +02:00 · 2023-08-03 15:03:17 +02:00 · aa92176459
commit aa92176459
parent cf1be641b9
12 changed files with 12 additions and 0 deletions
--- a/benchmarks/QS/H2O-1024.inp
+++ b/benchmarks/QS/H2O-1024.inp
@ -3124,6 +3124,7 @@
  PROJECT H2O-1024
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-128.inp
+++ b/benchmarks/QS/H2O-128.inp
@ -436,6 +436,7 @@
  PROJECT H2O-128
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-128_nonortho.inp
+++ b/benchmarks/QS/H2O-128_nonortho.inp
@ -437,6 +437,7 @@
  PROJECT H2O-128_nonortho
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-2048.inp
+++ b/benchmarks/QS/H2O-2048.inp
@ -6196,6 +6196,7 @@
  PROJECT H2O-2048
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-256.inp
+++ b/benchmarks/QS/H2O-256.inp
@ -820,6 +820,7 @@
  PROJECT H2O-256
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-32.inp
+++ b/benchmarks/QS/H2O-32.inp
@ -146,6 +146,7 @@
  PROJECT H2O-32
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-32_nonortho.inp
+++ b/benchmarks/QS/H2O-32_nonortho.inp
@ -147,6 +147,7 @@
  PROJECT H2O-32_nonortho
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-4096.inp
+++ b/benchmarks/QS/H2O-4096.inp
@ -12340,6 +12340,7 @@
  PROJECT H2O-4096
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-512.inp
+++ b/benchmarks/QS/H2O-512.inp
@ -1588,6 +1588,7 @@
  PROJECT H2O-512
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-64.inp
+++ b/benchmarks/QS/H2O-64.inp
@ -244,6 +244,7 @@
  PROJECT H2O-64
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-64_nonortho.inp
+++ b/benchmarks/QS/H2O-64_nonortho.inp
@ -245,6 +245,7 @@
  PROJECT H2O-64_nonortho
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD
--- a/benchmarks/QS/H2O-8192.inp
+++ b/benchmarks/QS/H2O-8192.inp
@ -24628,6 +24628,7 @@
  PROJECT H2O-8192
  RUN_TYPE MD
  PRINT_LEVEL LOW
+  EPS_CHECK_DIAG 1.0E-12
 &END GLOBAL
 &MOTION
  &MD