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dd4ea54c6c
changed names in ezfio functions in ortho_three_e_ints changed names in ezfio functions in ortho_three_e_ints
27 lines
529 B
Bash
27 lines
529 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run_O() {
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qp set_file O_tc_scf
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FILE=O_tc_scf/tc_bi_ortho/psi_l_coef_bi_ortho.gz
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if test -f "$FILE"; then
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rm O_tc_scf/tc_bi_ortho/psi*
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fi
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qp set determinants n_det_max 20000
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file=${EZFIO_FILE}.fci_tc_bi_ortho.out
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qp run fci_tc_bi_ortho | tee $file
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eref=-74.971188861115309
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energy="$(grep 'E(before) +rPT2 =' $file | tail -1 | cut -d '=' -f 2)"
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eq $energy $eref 1e-4
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}
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@test "O" {
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run_O
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}
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