50 lines
923 B
Bash
50 lines
923 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run_Ne() {
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qp set_file Ne_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
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eref=-128.77020441279302
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energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@test "Ne" {
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run_Ne
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}
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function run_C() {
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qp set_file C_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
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eref=-37.757536149952514
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energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@test "C" {
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run_C
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}
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function run_O() {
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qp set_file C_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
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eref=-74.908518517716161
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energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@test "O" {
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run_O
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}
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