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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00

Fixing tests

This commit is contained in:
Anthony Scemama 2023-10-17 23:28:08 +02:00
parent d4d42f2851
commit 16565bbda4
4 changed files with 11 additions and 11 deletions

View File

@ -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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@ -8,8 +8,8 @@ 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 set davidson_keywords threshold_davidson 1.e-12
qp set davidson_keywords n_states_diag 24
qp run cis
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"