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Anthony Scemama 2020-10-25 13:45:34 +01:00
parent 1cbb3d2fe6
commit cbc33201a2
1 changed files with 2 additions and 2 deletions
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src/fci/40.fci.bats
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@ -59,7 +59,7 @@ function run_stoch() {
@test "HCO" { # 12.2868s @test "HCO" { # 12.2868s
qp set_file hco.ezfio qp set_file hco.ezfio
run -113.389298880564 3.e-4 100000 run -113.390292448857 3.e-4 100000
} }
@test "H2O2" { # 12.9214s @test "H2O2" { # 12.9214s
@ -175,7 +175,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98614665139 3.e-04 100000 run -1862.97568806589 3.e-04 100000
} }
@test "HCN" { # 20.3273s @test "HCN" { # 20.3273s