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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
7369b1488b
@ -10,8 +10,8 @@ function run() {
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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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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 8
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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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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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@ -9,8 +9,8 @@ function run_stoch() {
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test_exe casscf || skip
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qp set perturbation do_pt2 True
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qp set determinants n_det_max $3
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 4
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 4
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qp run casscf | tee casscf.out
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energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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@ -9,7 +9,7 @@ function run() {
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qp set_file $1
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qp edit --check
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qp set determinants n_states 3
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qp set davidson threshold_davidson 1.e-12
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set mo_two_e_ints io_mo_two_e_integrals Write
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qp set_frozen_core
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qp run cis
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@ -59,7 +59,7 @@ function run() {
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@test "ClO" { # 1.65582s 2.06465s
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[[ -n $TRAVIS ]] && skip
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run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
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run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
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}
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@test "SO" { # 1.9667s 2.91234s
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@ -69,7 +69,7 @@ function run() {
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@test "OH" { # 2.201s 2.65573s
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[[ -n $TRAVIS ]] && skip
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run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
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run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
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}
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@test "H2O2" { # 2.27079s 3.07875s
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@ -109,7 +109,7 @@ function run() {
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@test "DHNO" { # 6.42976s 12.9899s
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[[ -n $TRAVIS ]] && skip
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run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
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run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
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}
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@test "CH4" { # 6.4969s 10.9157s
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@ -129,7 +129,7 @@ function run() {
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@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
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[[ -n ${TRAVIS} ]] && skip
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run cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
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run cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
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}
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@ -8,10 +8,9 @@ function run() {
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test_exe cisd || skip
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qp edit --check
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qp set determinants n_states 2
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qp set davidson threshold_davidson 1.e-12
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qp set davidson n_states_diag 24
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qp run cis
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qp run cisd
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set davidson_keywords n_states_diag 24
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qp run cisd
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energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
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eq $energy1 $1 $thresh
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@ -19,7 +18,7 @@ function run() {
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}
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@test "B-B" { #
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@test "B-B" { #
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qp set_file b2_stretched.ezfio
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qp set_frozen_core
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run -49.120607088648597 -49.055152453388231
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@ -34,7 +33,7 @@ function run() {
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@test "HBO" { # 4.42968s 19.6099s
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qp set_file hbo.ezfio
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qp set_frozen_core
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run -100.2019254455993 -99.79484127741013
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run -100.2019254455993 -99.79484127741013
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}
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@test "HCO" { # 6.6077s 28.6801s
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@ -46,7 +45,7 @@ function run() {
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@test "H2O" { # 7.0651s 30.6642s
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qp set_file h2o.ezfio
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qp set_frozen_core
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run -76.22975602077072 -75.80609108747208
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run -76.22975602077072 -75.80609108747208
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}
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@ -78,7 +77,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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qp set_frozen_core
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run -75.6087472926588 -75.5370393736601
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run -75.6088105201621 -75.5370802925698
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}
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@test "CH4" { # 19.821s 1.38648m
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@ -105,8 +104,9 @@ function run() {
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@test "DHNO" { # 24.7077s 1.46487m
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[[ -n $TRAVIS ]] && skip
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.458814562403 -130.356308303681
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.4659881027444 -130.2692384198501
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# run -130.458814562403 -130.356308303681
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}
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@test "H3COH" { # 24.7248s 1.85043m
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@ -120,7 +120,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run -1862.98689579931 -1862.6883044626563
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run -1862.98310702274 -1862.88506319755
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}
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@ -135,14 +135,14 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.3566731164213 -11.9495394759914
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run -12.3566731164213 -11.9495394759914
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}
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@test "ClO" { # 37.6949s
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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qp set_frozen_core
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run -534.5404021326773 -534.3818725793897
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run -534.540464615019 -534.381904487587
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}
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@test "F2" { # 45.2078s
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@ -155,7 +155,7 @@ function run() {
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@test "SO2" { # 47.6922s
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738710350 -41.3800467740750
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}
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@ -177,7 +177,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.275693633982 -108.757794570948
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run -109.275693633982 -108.757794570948
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}
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@test "HCN" { # 133.8696s
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@ -13,7 +13,7 @@ function run() {
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qp set scf_utils thresh_scf 1.e-10
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qp set dft_keywords exchange_functional $functional
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qp set dft_keywords correlation_functional $functional
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qp set ao_two_e_erf_ints mu_erf 0.5
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qp set hamiltonian mu_erf 0.5
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qp set becke_numerical_grid grid_type_sgn 1
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qp_reset --mos $1
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qp run rs_ks_scf
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@ -8,15 +8,15 @@ function run_Ne() {
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rm -rf Ne_tc_scf
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echo Ne > Ne.xyz
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qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-128.552134
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -24,22 +24,22 @@ function run_Ne() {
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@test "Ne" {
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run_Ne
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run_Ne
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}
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function run_C() {
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rm -rf C_tc_scf
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echo C > C.xyz
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qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-37.691254356408791
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -47,7 +47,7 @@ function run_C() {
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@test "C" {
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run_C
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run_C
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}
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@ -55,15 +55,15 @@ function run_O() {
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rm -rf O_tc_scf
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echo O > O.xyz
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qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-74.814687229354590
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -71,7 +71,7 @@ function run_O() {
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@test "O" {
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run_O
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run_O
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}
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@ -79,16 +79,16 @@ function run_O() {
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function run_ch2() {
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rm -rf ch2_tc_scf
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cp ${QP_ROOT}/tests/input/ch2.xyz .
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
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qp run scf
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen '[1.5,10000,10000]'
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-38.903247818077737
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -96,6 +96,6 @@ function run_ch2() {
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@test "ch2" {
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run_ch2
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run_ch2
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}
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