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Repaired tests
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@ -56,7 +56,7 @@ function run_HF() {
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thresh=1.e-7
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thresh=1.e-7
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test_exe SCF || skip
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test_exe SCF || skip
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ezfio set_file $1
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ezfio set_file $1
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ezfio set hartree_fock thresh_scf 1.e-10
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ezfio set hartree_fock thresh_scf 1.e-11
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qp_run SCF $1
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qp_run SCF $1
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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eq $energy $2 $thresh
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@ -155,7 +155,7 @@ function run_all_1h_1p() {
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ezfio set determinants read_wf True
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ezfio set determinants read_wf True
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qp_run mrcc_cassd $INPUT
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qp_run mrcc_cassd $INPUT
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energy="$(ezfio get mrcc_cassd energy)"
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energy="$(ezfio get mrcc_cassd energy)"
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eq $energy -76.2288641014933E+02 1.e-4
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eq $energy -76.2288641014933 1.e-4
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}
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}
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@ -166,7 +166,7 @@ function run_all_1h_1p() {
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}
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}
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@test "SCF H2O VDZ pseudo" {
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@test "SCF H2O VDZ pseudo" {
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run_HF h2o_pseudo.ezfio -16.9483705
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run_HF h2o_pseudo.ezfio -16.9483708496728
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}
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}
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@test "FCI H2O VDZ pseudo" {
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@test "FCI H2O VDZ pseudo" {
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