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added tc_spin_density

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eginer 2023-02-24 21:25:36 +01:00
parent 3707519743
commit 4f071a59fb
1 changed files with 0 additions and 49 deletions
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49
src/tc_bi_ortho/12.tc_bi_ortho.bats
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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run_Ne() {
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
eq $energy $eref 1e-6
}
@test "Ne" {
run_Ne
}
function run_C() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514
energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
eq $energy $eref 1e-6
}
@test "C" {
run_C
}
function run_O() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161
energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
eq $energy $eref 1e-6
}
@test "O" {
run_O
}