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

Fixing tests
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This commit is contained in:
Anthony Scemama 2023-10-18 00:13:10 +02:00
parent 16565bbda4
commit 50800f41c3

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@ -10,8 +10,7 @@ function run() {
qp set determinants n_states 2
qp set davidson_keywords threshold_davidson 1.e-12
qp set davidson_keywords n_states_diag 24
qp run cis
qp run cisd
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