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eginer 2023-02-07 17:24:09 +01:00
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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run_Ne() {
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.cisd_tc_bi_ortho.out)"
eq $energy $eref 1e-6
}
@test "Ne" {
run_Ne
}