21 lines
376 B
Bash
21 lines
376 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run_Ne() {
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qp set_file Ne_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out
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eref=-128.77020441279302
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energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.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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