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Fixing tests
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Anthony Scemama 2023-10-18 00:13:10 +02:00
parent 16565bbda4
commit 50800f41c3
1 changed files with 13 additions and 13 deletions
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src/cisd/30.cisd.bats
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@ -10,7 +10,6 @@ function run() {
qp set determinants n_states 2 qp set determinants n_states 2
qp set davidson_keywords threshold_davidson 1.e-12 qp set davidson_keywords threshold_davidson 1.e-12
qp set davidson_keywords n_states_diag 24 qp set davidson_keywords n_states_diag 24
qp run cis
qp run cisd qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)" energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
@ -78,7 +77,7 @@ function run() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio qp set_file oh.ezfio
qp set_frozen_core qp set_frozen_core
run -75.6087472926588 -75.5370393736601 run -75.6088105201621 -75.5370802925698
} }
@test "CH4" { # 19.821s 1.38648m @test "CH4" { # 19.821s 1.38648m
@ -106,7 +105,8 @@ function run() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file dhno.ezfio qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]" qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.458814562403 -130.356308303681 run -130.4659881027444 -130.2692384198501
# run -130.458814562403 -130.356308303681
} }
@test "H3COH" { # 24.7248s 1.85043m @test "H3COH" { # 24.7248s 1.85043m
@ -120,7 +120,7 @@ function run() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98689579931 -1862.6883044626563 run -1862.98310702274 -1862.88506319755
} }
@ -142,7 +142,7 @@ function run() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio qp set_file clo.ezfio
qp set_frozen_core qp set_frozen_core
run -534.5404021326773 -534.3818725793897 run -534.540464615019 -534.381904487587
} }
@test "F2" { # 45.2078s @test "F2" { # 45.2078s