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added EZFIO.cfg and test file for casscf
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Emmanuel Giner LCT
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Oct 28, 2019
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#!/usr/bin/env bats | ||
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source $QP_ROOT/tests/bats/common.bats.sh | ||
source $QP_ROOT/quantum_package.rc | ||
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function run_stoch() { | ||
thresh=$2 | ||
test_exe casscf || skip | ||
qp set perturbation do_pt2 True | ||
qp set determinants n_det_max $3 | ||
qp set davidson threshold_davidson 1.e-10 | ||
qp set davidson n_states_diag 4 | ||
qp run casscf | tee casscf.out | ||
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)" | ||
eq $energy1 $1 $thresh | ||
} | ||
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@test "F2" { # 18.0198s | ||
rm -rf f2_casscf | ||
qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt -o f2_casscf | ||
qp set_file f2_casscf | ||
qp run scf | ||
qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]" | ||
run_stoch -198.773366970 1.e-4 100000 | ||
} | ||
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@test "N2" { # 18.0198s | ||
rm -rf n2_casscf | ||
qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz -o n2_casscf | ||
qp set_file n2_casscf | ||
qp run scf | ||
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]" | ||
run_stoch -109.0961643162 1.e-4 100000 | ||
} | ||
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@test "N2_stretched" { | ||
rm -rf n2_stretched_casscf | ||
qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz -o n2_stretched_casscf | ||
qp set_file n2_stretched_casscf | ||
qp run scf | tee scf.out | ||
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]" | ||
qp set electrons elec_alpha_num 7 | ||
qp set electrons elec_beta_num 7 | ||
run_stoch -108.7860471300 1.e-4 100000 | ||
# | ||
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} | ||
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