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quantum_package
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Updated tests

This commit is contained in:
Anthony Scemama 2016-03-31 16:51:58 +02:00
parent 1ae3e9b5f4
commit fcd0b39077
1 changed files with 2 additions and 2 deletions
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4
tests/bats/qp.bats
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@ -155,7 +155,7 @@ function run_all_1h_1p() {
ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2288641014933 1.e-4
eq $energy -76.2286679037553 1.e-4
}
@ -166,7 +166,7 @@ function run_all_1h_1p() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -0.169483703903844E+02
run_HF h2o_pseudo.ezfio -16.9483708495521
}
@test "FCI H2O VDZ pseudo" {