diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats index 17e2d859..b6bb38ca 100644 --- a/tests/bats/qp.bats +++ b/tests/bats/qp.bats @@ -56,7 +56,7 @@ function run_HF() { thresh=1.e-7 test_exe SCF || skip 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 $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh @@ -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 -76.2288641014933E+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" { - run_HF h2o_pseudo.ezfio -16.9483705 + run_HF h2o_pseudo.ezfio -16.9483708496728 } @test "FCI H2O VDZ pseudo" {