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added EZFIO.cfg and test file for casscf

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This commit is contained in:
Emmanuel Giner LCT 2019-10-28 16:11:23 +01:00
parent 50d972923c
commit 294cd677f1
2 changed files with 49 additions and 5 deletions
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49
src/casscf/50.casscf.bats Normal file
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@ -0,0 +1,49 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
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
}
@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
}
@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
}
@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
#
}

5
src/cipsi/pert_rdm_providers.irp.f
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@ -8,11 +8,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
call omp_init_lock(pert_2rdm_lock)
END_PROVIDER
BEGIN_PROVIDER [logical , pert_2rdm ]
implicit none
pert_2rdm = .False.
END_PROVIDER
BEGIN_PROVIDER [integer, n_orb_pert_rdm]
implicit none
n_orb_pert_rdm = n_act_orb