2020-04-06 15:06:16 +02:00
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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() {
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thresh=$2
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test_exe fci || skip
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qp edit --check
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qp set perturbation do_pt2 False
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qp set determinants n_det_max 8000
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qp set determinants n_states 1
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2023-10-17 23:28:08 +02:00
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 8
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2020-04-06 15:06:16 +02:00
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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function run_md() {
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thresh=$2
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qp set mu_of_r mu_of_r_potential cas_ful
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file_out=${EZFIO_FILE}.basis_corr.out
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qp run basis_correction | tee $file_out
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energy1="$(grep 'ECMD SU-PBE-OT , state 1 =' ${file_out} | cut -d '=' -f 2)"
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eq $energy1 $1 $thresh
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}
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function run_sd() {
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thresh=$2
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qp set mu_of_r mu_of_r_potential hf
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qp set_frozen_core
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file_out=${EZFIO_FILE}.basis_corr.out
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qp run basis_correction | tee $file_out
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energy1="$(grep 'ECMD PBE-UEG , state 1 =' ${file_out} | cut -d '=' -f 2)"
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eq $energy1 $1 $thresh
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}
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@test "LiF RHF" {
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qp set_file lif.ezfio
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run_sd -0.0649431665 1.e-6
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}
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@test "F ROHF" {
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qp set_file f.ezfio
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run_sd -0.0355395041 1.e-6
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}
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@test "Be RHF" {
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qp set_file be.ezfio
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run_sd -0.0325139011 1.e-6
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}
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