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qp2
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Fixing tests
continuous-integration/drone/push Build is passing Details

This commit is contained in:
Anthony Scemama 2022-08-29 15:32:36 +02:00
parent 058cf26ae4
commit c8109a1f51
3 changed files with 4 additions and 4 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
Subproject commit 242151e03d1d6bf042387226431d82d35845686a

2
src/cisd/30.cisd.bats
View File

@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
thresh=2.e-5
test_exe cisd || skip
qp edit --check
qp set determinants n_states 2

4
src/fci/40.fci.bats
View File

@ -71,7 +71,7 @@ function run_stoch() {
@test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio
run -100.213 1.e-3 100000
run -100.213 1.5e-3 100000
}
@test "H2O" { # 11.3727s
@ -167,7 +167,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.970184372047 1.5e-3 100000
run -187.970184372047 1.6e-3 100000
}