qp2/src/tc_bi_ortho/31.tc_bi_ortho.bats

#!/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
}