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Fixed tests

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This commit is contained in:
Anthony Scemama 2018-11-29 00:13:31 +01:00
parent 06da1680a3
commit e16c015b4b
2 changed files with 3 additions and 2 deletions
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3
tests/bats/fci.bats
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@ -28,7 +28,8 @@ function run_FCI() {
}
@test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 2000 -76.1255113765945 -76.12588757
run_FCI h2o.ezfio 2000 -76.1247512890078 -76.1258973417948
}

2
tests/bats/pseudo.bats
View File

@ -48,6 +48,6 @@ function run_FCI() {
@test "FCI H2O VDZ pseudo" {
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
run_FCI h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
run_FCI h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545
}