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quantum_package
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Repaired tests

This commit is contained in:
Anthony Scemama 2016-05-10 23:26:38 +02:00
parent 08e557dac4
commit 9bbf5b398a
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 -76.2284994316618 1.e-4
eq $energy -76.2288648023833 1.e-4
}
@ -166,7 +166,7 @@ function run_all_1h_1p() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483708495521
run_HF h2o_pseudo.ezfio -16.9483703905461
}
@test "FCI H2O VDZ pseudo" {