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Repaired tests

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This commit is contained in:
Anthony Scemama 2016-03-31 11:05:39 +02:00
parent 2cd7922b81
commit 650c67911f
1 changed files with 3 additions and 3 deletions
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6
tests/bats/qp.bats
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@ -56,7 +56,7 @@ function run_HF() {
thresh=1.e-7 thresh=1.e-7
test_exe SCF || skip test_exe SCF || skip
ezfio set_file $1 ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-10 ezfio set hartree_fock thresh_scf 1.e-11
qp_run SCF $1 qp_run SCF $1
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh
@ -155,7 +155,7 @@ function run_all_1h_1p() {
ezfio set determinants read_wf True ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)" energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2288641014933E+02 1.e-4 eq $energy -76.2288641014933 1.e-4
} }
@ -166,7 +166,7 @@ function run_all_1h_1p() {
} }
@test "SCF H2O VDZ pseudo" { @test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483705 run_HF h2o_pseudo.ezfio -16.9483708496728
} }
@test "FCI H2O VDZ pseudo" { @test "FCI H2O VDZ pseudo" {