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added a proper test for tc_scf
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27
src/tc_scf/11.tc_scf.bats
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27
src/tc_scf/11.tc_scf.bats
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#!/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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rm -rf Ne_tc_scf
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echo Ne > Ne.xyz
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qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
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qp run scf
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords j1b_type 3
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-128.552134
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energy="$(qp get tc_scf bitc_energy)"
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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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