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Merge pull request #262 from Ydrnan/dev-stable-add

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fix test cisd
This commit is contained in:
Anthony Scemama 2023-03-13 11:07:22 +01:00 committed by GitHub
commit 1b056736ff
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 12 additions and 1 deletions
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src/cisd/30.cisd.bats
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@ -11,7 +11,6 @@ function run() {
qp set davidson threshold_davidson 1.e-12 qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24 qp set davidson n_states_diag 24
qp run cis qp run cis
qp set_frozen_core
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)"
@ -22,26 +21,31 @@ function run() {
@test "B-B" { # @test "B-B" { #
qp set_file b2_stretched.ezfio qp set_file b2_stretched.ezfio
qp set_frozen_core
run -49.120607088648597 -49.055152453388231 run -49.120607088648597 -49.055152453388231
} }
@test "SiH2_3B1" { # 1.53842s 3.53856s @test "SiH2_3B1" { # 1.53842s 3.53856s
qp set_file sih2_3b1.ezfio qp set_file sih2_3b1.ezfio
qp set_frozen_core
run -290.015949171697 -289.805036176618 run -290.015949171697 -289.805036176618
} }
@test "HBO" { # 4.42968s 19.6099s @test "HBO" { # 4.42968s 19.6099s
qp set_file hbo.ezfio 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 @test "HCO" { # 6.6077s 28.6801s
qp set_file hco.ezfio qp set_file hco.ezfio
qp set_frozen_core
run -113.39088802205114 -113.22204293108558 run -113.39088802205114 -113.22204293108558
} }
@test "H2O" { # 7.0651s 30.6642s @test "H2O" { # 7.0651s 30.6642s
qp set_file h2o.ezfio qp set_file h2o.ezfio
qp set_frozen_core
run -76.22975602077072 -75.80609108747208 run -76.22975602077072 -75.80609108747208
} }
@ -52,6 +56,7 @@ function run() {
@test "H2S" { # 7.42152s 32.5461s @test "H2S" { # 7.42152s 32.5461s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio qp set_file h2s.ezfio
qp set_frozen_core
run -398.853701416768 -398.519020035337 run -398.853701416768 -398.519020035337
} }
@ -72,6 +77,7 @@ function run() {
@test "OH" { # 18.2159s 1.28453m @test "OH" { # 18.2159s 1.28453m
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio qp set_file oh.ezfio
qp set_frozen_core
run -75.6087472926588 -75.5370393736601 run -75.6087472926588 -75.5370393736601
} }
@ -85,6 +91,7 @@ function run() {
@test "SiH3" { # 20.2202s 1.38648m @test "SiH3" { # 20.2202s 1.38648m
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio qp set_file sih3.ezfio
qp set_frozen_core
run -5.57096611856522 -5.30950347928823 run -5.57096611856522 -5.30950347928823
} }
@ -105,6 +112,7 @@ function run() {
@test "H3COH" { # 24.7248s 1.85043m @test "H3COH" { # 24.7248s 1.85043m
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio qp set_file h3coh.ezfio
qp set_frozen_core
run -115.204958752377 -114.755913828245 run -115.204958752377 -114.755913828245
} }
@ -119,6 +127,7 @@ function run() {
@test "ClF" { # 30.3225s @test "ClF" { # 30.3225s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio qp set_file clf.ezfio
qp set_frozen_core
run -559.162476603880 -558.792395927088 run -559.162476603880 -558.792395927088
} }
@ -132,6 +141,7 @@ function run() {
@test "ClO" { # 37.6949s @test "ClO" { # 37.6949s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio qp set_file clo.ezfio
qp set_frozen_core
run -534.5404021326773 -534.3818725793897 run -534.5404021326773 -534.3818725793897
} }
@ -152,6 +162,7 @@ function run() {
@test "SO" { # 51.2476s @test "SO" { # 51.2476s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio qp set_file so.ezfio
qp set_frozen_core
run -26.0131812819785 -25.7053111980226 run -26.0131812819785 -25.7053111980226
} }