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Fixed test

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This commit is contained in:
Anthony Scemama 2018-03-20 17:23:00 +01:00
parent 437df9439d
commit 7d18772ba4
1 changed files with 16 additions and 8 deletions
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24
tests/bats/mrcepa0.bats
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@ -14,9 +14,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2382106224545 1.e-4
rm -rf TMP
eq $energy -76.2382119593927 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -30,9 +32,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2381754078899 1.e-4
rm -rf TMP
eq $energy -76.2381753982902 1.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -46,9 +50,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235786994991 2.e-4
rm -rf TMP
eq $energy -76.2357032076682 2.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -62,8 +68,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2411829210128 2.e-4
rm -rf TMP
eq $energy -76.2411825032868 2.e-4
}