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https://github.com/LCPQ/quantum_package
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Repaired tests
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@ -2,7 +2,7 @@
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type: Threshold
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 1.e-12
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default: 1.e-10
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[n_it_scf_max]
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[n_it_scf_max]
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type: Strictly_positive_int
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type: Strictly_positive_int
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@ -15,7 +15,7 @@ function eq() {
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echo "Error : " ${diff[1]}
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echo "Error : " ${diff[1]}
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echo "Reference : " ${diff[3]}
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echo "Reference : " ${diff[3]}
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echo "Computed : " ${diff[2]}
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echo "Computed : " ${diff[2]}
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exit 127
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exit 1
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fi
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fi
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}
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}
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@ -28,11 +28,6 @@ mkdir -p "${TEST_DIR}"
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cd "${TEST_DIR}" || exit 1
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cd "${TEST_DIR}" || exit 1
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function debug() {
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echo $@
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$@
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}
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function run_init() {
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function run_init() {
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cp "${QP_ROOT}/tests/input/$1" .
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cp "${QP_ROOT}/tests/input/$1" .
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qp_create_ezfio_from_xyz $1 -o $3 $2
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qp_create_ezfio_from_xyz $1 -o $3 $2
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@ -100,7 +95,7 @@ function run_FCI() {
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}
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}
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@test "FCI H2O cc-pVDZ" {
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 2000 -76.2340571376198 -76.2472677528236
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run_FCI h2o.ezfio 10000 -76.241461732569 -76.2471202055693
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}
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}
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@test "CAS_SD H2O cc-pVDZ" {
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@test "CAS_SD H2O cc-pVDZ" {
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@ -136,11 +131,11 @@ function run_FCI() {
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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 -16.9487846289347
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run_HF h2o_pseudo.ezfio -16.9487841972853
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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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run_FCI h2o_pseudo.ezfio 2000 -17.1593409055786 -17.1699581088593
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run_FCI h2o_pseudo.ezfio 2000 -17.1593409053142 -17.1699581090466
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}
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}
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