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qp2/src/fci_tc_bi/13.fci_tc_bi_ortho.bats

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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run_O() {
qp set_file O_tc_scf
FILE=O_tc_scf/tc_bi_ortho/psi_l_coef_bi_ortho.gz
if test -f "$FILE"; then
rm O_tc_scf/tc_bi_ortho/psi*
fi
qp set determinants n_det_max 20000
file=${EZFIO_FILE}.fci_tc_bi_ortho.out
qp run fci_tc_bi_ortho | tee $file
eref=-74.971188861115309
energy="$(grep 'E(before) +rPT2 =' $file | tail -1 | cut -d '=' -f 2)"
eq $energy $eref 1e-4
}
@test "O" {
run_O
}