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Repaired tests

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This commit is contained in:
Anthony Scemama 2016-01-26 00:26:27 +01:00
parent 6281d6b658
commit 1bbb2d3e3d
2 changed files with 5 additions and 10 deletions
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2
plugins/Hartree_Fock/EZFIO.cfg
View File

@ -2,7 +2,7 @@
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy
interface: ezfio,provider,ocaml
default: 1.e-12
default: 1.e-10
[n_it_scf_max]
type: Strictly_positive_int

13
tests/bats/qp.bats
View File

@ -15,7 +15,7 @@ function eq() {
echo "Error : " ${diff[1]}
echo "Reference : " ${diff[3]}
echo "Computed : " ${diff[2]}
exit 127
exit 1
fi
}
@ -28,11 +28,6 @@ mkdir -p "${TEST_DIR}"
cd "${TEST_DIR}" || exit 1
function debug() {
echo $@
$@
}
function run_init() {
cp "${QP_ROOT}/tests/input/$1" .
qp_create_ezfio_from_xyz $1 -o $3 $2
@ -100,7 +95,7 @@ function run_FCI() {
}
@test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 2000 -76.2340571376198 -76.2472677528236
run_FCI h2o.ezfio 10000 -76.241461732569 -76.2471202055693
}
@test "CAS_SD H2O cc-pVDZ" {
@ -136,11 +131,11 @@ function run_FCI() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9487846289347
run_HF h2o_pseudo.ezfio -16.9487841972853
}
@test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1593409055786 -17.1699581088593
run_FCI h2o_pseudo.ezfio 2000 -17.1593409053142 -17.1699581090466
}