LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-08 20:33:26 +01:00
Code Issues Releases Wiki Activity

Chance qp.bats for new basis set usage

Browse Source
This commit is contained in:
TApplencourt 2016-01-15 10:56:34 +01:00
parent 6f0fb8dad0
commit 9147569122
1 changed files with 3 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
tests/bats/qp.bats
View File

@ -129,24 +129,19 @@ function run_FCI() {
@test "init H2O VDZ pseudo" {
run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio
run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.94878419417625
run_HF h2o_pseudo.ezfio -16.83640423847896
}
@test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506
run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369
}
@test "gamess convert HBO.out" {
cp ${QP_ROOT}/tests/input/HBO.out .
qp_convert_output_to_ezfio.py HBO.out