From aa921764592e607de23a23fbfafae42bb144baa4 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 3 Aug 2023 15:03:17 +0200 Subject: [PATCH] Increase threshold for eigenvector orthonormality check if enabled --- benchmarks/QS/H2O-1024.inp | 1 + benchmarks/QS/H2O-128.inp | 1 + benchmarks/QS/H2O-128_nonortho.inp | 1 + benchmarks/QS/H2O-2048.inp | 1 + benchmarks/QS/H2O-256.inp | 1 + benchmarks/QS/H2O-32.inp | 1 + benchmarks/QS/H2O-32_nonortho.inp | 1 + benchmarks/QS/H2O-4096.inp | 1 + benchmarks/QS/H2O-512.inp | 1 + benchmarks/QS/H2O-64.inp | 1 + benchmarks/QS/H2O-64_nonortho.inp | 1 + benchmarks/QS/H2O-8192.inp | 1 + 12 files changed, 12 insertions(+) diff --git a/benchmarks/QS/H2O-1024.inp b/benchmarks/QS/H2O-1024.inp index c17b6f3a42..1d5fa8ffe7 100644 --- 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 diff --git a/benchmarks/QS/H2O-128.inp b/benchmarks/QS/H2O-128.inp index 53bf03706c..c584b2021f 100644 --- 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 diff --git a/benchmarks/QS/H2O-128_nonortho.inp b/benchmarks/QS/H2O-128_nonortho.inp index 3096e4985a..bf429f42e7 100644 --- 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 diff --git a/benchmarks/QS/H2O-2048.inp b/benchmarks/QS/H2O-2048.inp index 52578cc618..bb2c7bbbfa 100644 --- 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 diff --git a/benchmarks/QS/H2O-256.inp b/benchmarks/QS/H2O-256.inp index 5541bb7e78..514925422f 100644 --- 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 diff --git a/benchmarks/QS/H2O-32.inp b/benchmarks/QS/H2O-32.inp index 6f2b5e37e7..a5ad801bb7 100644 --- 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 diff --git a/benchmarks/QS/H2O-32_nonortho.inp b/benchmarks/QS/H2O-32_nonortho.inp index 6b40a3a555..430bd17025 100644 --- 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 diff --git a/benchmarks/QS/H2O-4096.inp b/benchmarks/QS/H2O-4096.inp index df8d6f039d..9ad48a114f 100644 --- 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 diff --git a/benchmarks/QS/H2O-512.inp b/benchmarks/QS/H2O-512.inp index 8b6689adff..184e31f43a 100644 --- 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 diff --git a/benchmarks/QS/H2O-64.inp b/benchmarks/QS/H2O-64.inp index ae97efd5fd..2b087e955a 100644 --- 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 diff --git a/benchmarks/QS/H2O-64_nonortho.inp b/benchmarks/QS/H2O-64_nonortho.inp index f40f33a581..1c332923f1 100644 --- 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 diff --git a/benchmarks/QS/H2O-8192.inp b/benchmarks/QS/H2O-8192.inp index 0933c61d5f..b7110948d4 100644 --- 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