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63 lines
1.6 KiB
Bash
63 lines
1.6 KiB
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() {
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thresh=2e-3
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test_exe scf || skip
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qp set_file $1
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qp edit --check
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qp reset -a
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qp run scf
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qp set_frozen_core
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qp set determinants n_states 2
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qp set determinants read_wf true
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qp set mo_two_e_ints io_mo_two_e_integrals None
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file="$(echo $1 | sed 's/.ezfio//g')"
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qp run cis
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qp run debug_gradient_list_opt > $file.debug_g.out
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err3="$(grep 'Max error:' $file.debug_g.out | awk '{print $3}')"
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qp run debug_hessian_list_opt > $file.debug_h1.out
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err1="$(grep 'Max error:' $file.debug_h1.out | awk '{print $3}')"
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qp run orb_opt > $file.opt1.out
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energy1="$(grep 'State average energy:' $file.opt1.out | tail -n 1 | awk '{print $4}')"
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qp set orbital_optimization optimization_method diag
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qp reset -d
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qp run scf
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qp run cis
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qp run debug_hessian_list_opt > $file.debug_h2.out
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err2="$(grep 'Max error_H:' $file.debug_h2.out | awk '{print $3}')"
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qp run orb_opt > $file.opt2.out
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energy2="$(grep 'State average energy:' $file.opt2.out | tail -n 1 | awk '{print $4}')"
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qp set orbital_optimization optimization_method full
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qp reset -d
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qp run scf
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eq $energy1 $2 $thresh
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eq $energy2 $3 $thresh
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eq $err1 0.0 1e-12
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eq $err2 0.0 1e-12
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eq $err3 0.0 1e-12
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}
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@test "b2_stretched" {
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run b2_stretched.ezfio -48.9852901484277 -48.9852937541510
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}
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@test "h2o" {
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run h2o.ezfio -75.9025622449206 -75.8691844585879
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}
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@test "h2s" {
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run h2s.ezfio -398.576255809878 -398.574145943928
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}
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@test "hbo" {
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run hbo.ezfio -99.9234823022109 -99.9234763597840
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}
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@test "hco" {
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run hco.ezfio -113.204915552241 -113.204905207050
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}
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