LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Repaired tests

Browse Source
This commit is contained in:
Anthony Scemama 2016-03-31 11:05:39 +02:00
parent 2cd7922b81
commit 650c67911f
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
tests/bats/qp.bats
View File

@ -56,7 +56,7 @@ function run_HF() {
thresh=1.e-7
test_exe SCF || skip
ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-10
ezfio set hartree_fock thresh_scf 1.e-11
qp_run SCF $1
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
@ -155,7 +155,7 @@ function run_all_1h_1p() {
ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2288641014933E+02 1.e-4
eq $energy -76.2288641014933 1.e-4
}
@ -166,7 +166,7 @@ function run_all_1h_1p() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483705
run_HF h2o_pseudo.ezfio -16.9483708496728
}
@test "FCI H2O VDZ pseudo" {