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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00

Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

This commit is contained in:
Anthony Scemama 2023-10-18 09:08:57 +02:00
commit 7369b1488b
6 changed files with 48 additions and 48 deletions

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@ -10,8 +10,8 @@ function run() {
qp set perturbation do_pt2 False
qp set determinants n_det_max 8000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
qp set davidson_keywords threshold_davidson 1.e-10
qp set davidson_keywords n_states_diag 8
qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh

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@ -9,8 +9,8 @@ function run_stoch() {
test_exe casscf || skip
qp set perturbation do_pt2 True
qp set determinants n_det_max $3
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 4
qp set davidson_keywords threshold_davidson 1.e-10
qp set davidson_keywords n_states_diag 4
qp run casscf | tee casscf.out
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh

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@ -9,7 +9,7 @@ function run() {
qp set_file $1
qp edit --check
qp set determinants n_states 3
qp set davidson threshold_davidson 1.e-12
qp set davidson_keywords threshold_davidson 1.e-12
qp set mo_two_e_ints io_mo_two_e_integrals Write
qp set_frozen_core
qp run cis
@ -59,7 +59,7 @@ function run() {
@test "ClO" { # 1.65582s 2.06465s
[[ -n $TRAVIS ]] && skip
run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
}
@test "SO" { # 1.9667s 2.91234s
@ -69,7 +69,7 @@ function run() {
@test "OH" { # 2.201s 2.65573s
[[ -n $TRAVIS ]] && skip
run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
}
@test "H2O2" { # 2.27079s 3.07875s
@ -109,7 +109,7 @@ function run() {
@test "DHNO" { # 6.42976s 12.9899s
[[ -n $TRAVIS ]] && skip
run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
}
@test "CH4" { # 6.4969s 10.9157s
@ -129,7 +129,7 @@ function run() {
@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
[[ -n ${TRAVIS} ]] && skip
run cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
run cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
}

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@ -8,10 +8,9 @@ function run() {
test_exe cisd || skip
qp edit --check
qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24
qp run cis
qp run cisd
qp set davidson_keywords threshold_davidson 1.e-12
qp set davidson_keywords n_states_diag 24
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $1 $thresh
@ -19,7 +18,7 @@ function run() {
}
@test "B-B" { #
@test "B-B" { #
qp set_file b2_stretched.ezfio
qp set_frozen_core
run -49.120607088648597 -49.055152453388231
@ -34,7 +33,7 @@ function run() {
@test "HBO" { # 4.42968s 19.6099s
qp set_file hbo.ezfio
qp set_frozen_core
run -100.2019254455993 -99.79484127741013
run -100.2019254455993 -99.79484127741013
}
@test "HCO" { # 6.6077s 28.6801s
@ -46,7 +45,7 @@ function run() {
@test "H2O" { # 7.0651s 30.6642s
qp set_file h2o.ezfio
qp set_frozen_core
run -76.22975602077072 -75.80609108747208
run -76.22975602077072 -75.80609108747208
}
@ -78,7 +77,7 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
qp set_frozen_core
run -75.6087472926588 -75.5370393736601
run -75.6088105201621 -75.5370802925698
}
@test "CH4" { # 19.821s 1.38648m
@ -105,8 +104,9 @@ function run() {
@test "DHNO" { # 24.7077s 1.46487m
[[ -n $TRAVIS ]] && skip
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.458814562403 -130.356308303681
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.4659881027444 -130.2692384198501
# run -130.458814562403 -130.356308303681
}
@test "H3COH" { # 24.7248s 1.85043m
@ -120,7 +120,7 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98689579931 -1862.6883044626563
run -1862.98310702274 -1862.88506319755
}
@ -135,14 +135,14 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3566731164213 -11.9495394759914
run -12.3566731164213 -11.9495394759914
}
@test "ClO" { # 37.6949s
[[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio
qp set_frozen_core
run -534.5404021326773 -534.3818725793897
run -534.540464615019 -534.381904487587
}
@test "F2" { # 45.2078s
@ -155,7 +155,7 @@ function run() {
@test "SO2" { # 47.6922s
[[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738710350 -41.3800467740750
}
@ -177,7 +177,7 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.275693633982 -108.757794570948
run -109.275693633982 -108.757794570948
}
@test "HCN" { # 133.8696s

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@ -13,7 +13,7 @@ function run() {
qp set scf_utils thresh_scf 1.e-10
qp set dft_keywords exchange_functional $functional
qp set dft_keywords correlation_functional $functional
qp set ao_two_e_erf_ints mu_erf 0.5
qp set hamiltonian mu_erf 0.5
qp set becke_numerical_grid grid_type_sgn 1
qp_reset --mos $1
qp run rs_ks_scf

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@ -8,15 +8,15 @@ function run_Ne() {
rm -rf Ne_tc_scf
echo Ne > Ne.xyz
qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
qp run scf
qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87
qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-128.552134
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
@ -24,22 +24,22 @@ function run_Ne() {
@test "Ne" {
run_Ne
run_Ne
}
function run_C() {
rm -rf C_tc_scf
echo C > C.xyz
qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
qp run scf
qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87
qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-37.691254356408791
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
@ -47,7 +47,7 @@ function run_C() {
@test "C" {
run_C
run_C
}
@ -55,15 +55,15 @@ function run_O() {
rm -rf O_tc_scf
echo O > O.xyz
qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
qp run scf
qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87
qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-74.814687229354590
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
@ -71,7 +71,7 @@ function run_O() {
@test "O" {
run_O
run_O
}
@ -79,16 +79,16 @@ function run_O() {
function run_ch2() {
rm -rf ch2_tc_scf
cp ${QP_ROOT}/tests/input/ch2.xyz .
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
qp run scf
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87
qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen '[1.5,10000,10000]'
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-38.903247818077737
energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6
@ -96,6 +96,6 @@ function run_ch2() {
@test "ch2" {
run_ch2
run_ch2
}