LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Try to fix travis NaN

Browse Source
This commit is contained in:
Anthony Scemama 2020-08-28 23:57:11 +02:00
parent cf2d78fced
commit 3ec31857f9
1 changed files with 1 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/hartree_fock/10.hf.bats
View File

@ -11,6 +11,7 @@ function run() {
qp edit --check
qp reset --mos
qp set scf_utils n_it_scf_max 50
qp set ao_one_e_ints lin_dep_cutoff 1.e-50
qp run scf
# qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"