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

Updated tests

Browse Source
This commit is contained in:
Anthony Scemama 2016-11-14 18:55:20 +01:00
parent 5e99f335ba
commit 4bd6cdee23
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
tests/bats/cassd.bats
View File

@ -8,10 +8,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 2000
ezfio set determinants n_det_max 1000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2221842108163 1.E-5
eq $energy -76.2220702263996 1.E-5
}

2
tests/bats/mrcepa0.bats
View File

@ -65,6 +65,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.23199784430074 1.e-4
eq $energy -76.2318658231035 1.e-4
}