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qp2/plugins/local/tc_bi_ortho/31.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 get_e() {
grep "eigval_right_tc_bi_orth" $1 | cut -d '=' -f 2 | xargs
}
function run_Ne() {
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "Ne" {
run_Ne
}
function run_C() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514
energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "C" {
run_C
}
function run_O() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161
energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "O" {
run_O
}