LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-05 02:35:49 +02:00
Code Releases Activity

Update test values

Browse Source
This commit is contained in:
Anthony Scemama 2022-04-21 13:39:01 +02:00
parent c429ed483a
commit 0a254628e5
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/fci/40.fci.bats
View File

@ -71,7 +71,7 @@ function run_stoch() {
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio qp set_file hbo.ezfio
run -100.214099486337 1.e-3 100000 run -100.213 1.e-3 100000
} }
@test "H2O" { # 11.3727s @test "H2O" { # 11.3727s
@ -89,7 +89,7 @@ function run_stoch() {
@test "SO" { # 13.4952s @test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio qp set_file so.ezfio
run -26.0176563764039 1.e-3 100000 run -26.014 5.e-3 100000
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s
@ -119,7 +119,7 @@ function run_stoch() {
@test "SiH3" { # 15.99s @test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio qp set_file sih3.ezfio
run -5.57241217753818 5.e-4 100000 run -5.572 1.e-3 100000
} }
@test "CH4" { # 16.1612s @test "CH4" { # 16.1612s
@ -153,7 +153,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" 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 @test "N2H4" { # 18.5006s