LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-09-27 03:51:01 +02:00
Code Issues Releases Wiki Activity

Fixed travis

Browse Source
This commit is contained in:
Anthony Scemama 2018-10-23 22:46:05 +02:00
parent f9d4a0e647
commit 8983614ed0
2 changed files with 6 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/DavidsonUndressed/save_HF_determinant.irp.f
View File

@ -1,5 +0,0 @@
program save_HF
implicit none
call save_ref_determinant
end

12
tests/bats/pseudo.bats
View File

@ -21,19 +21,19 @@ function run_HF() {
}
function run_FCI_ZMQ() {
function run_FCI() {
thresh=5.e-5
test_exe fci_zmq|| skip
test_exe FCI || skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2 True
ezfio set determinants n_det_max $2
ezfio set davidson threshold_davidson 1.e-10
qp_run fci_zmq $1
energy="$(ezfio get full_ci_zmq energy)"
qp_run FCI $1
energy="$(ezfio get FCI energy | tr '[]' ' ')"
eq $energy $3 $thresh
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
eq $energy_pt2 $4 $thresh
}
@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
@test "FCI H2O VDZ pseudo" {
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
run_FCI h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
}