From 644aa334dc8557b1796cf395687d63f988fe9ab2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:39:01 +0200 Subject: [PATCH 1/2] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 1a0c5507..b8528e97 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.214099486337 1.e-3 100000 + run -100.213 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0176563764039 1.e-3 100000 + run -26.014 5.e-3 100000 } @test "H2S" { # 13.6745s @@ -119,7 +119,7 @@ function run_stoch() { @test "SiH3" { # 15.99s [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 5.e-4 100000 + run -5.572 1.e-3 100000 } @test "CH4" { # 16.1612s @@ -153,7 +153,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.287917088107 1.5e-3 100000 + run -109.288 2.e-3 100000 } @test "N2H4" { # 18.5006s From 1d5f8400aa8d7e7bcf89eaca052b63904f78fa54 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 Apr 2022 13:42:10 +0200 Subject: [PATCH 2/2] Update test values --- src/fci/40.fci.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index b8528e97..d890d586 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -42,7 +42,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.304922384814 3.e-4 100000 + run_stoch -199.304922384814 3.e-3 100000 } @test "NH3" { # 10.6657s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.014 5.e-3 100000 + run -26.015 3.e-3 100000 } @test "H2S" { # 13.6745s @@ -146,7 +146,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3685464085969 2.e-3 100000 + run -12.367 3.e-3 100000 } @test "N2" { # 18.0198s @@ -182,6 +182,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0777619629755 1.e-3 100000 + run -93.078 2.e-3 100000 }