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Update test values

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This commit is contained in:
Anthony Scemama 2022-04-21 13:42:10 +02:00
parent 644aa334dc
commit 1d5f8400aa
1 changed files with 4 additions and 4 deletions
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8
src/fci/40.fci.bats
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@ -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
}