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quantum_package/tests/bats/cassd.bats
2016-10-07 19:45:25 +02:00

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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
@test "CAS_SD H2O cc-pVDZ" {
test_exe cas_sd_selected || skip
INPUT=h2o.ezfio
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)"
eq $energy -76.22213389282479 1.E-5
}