LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-03 09:55:59 +02:00
Code Issues Releases Wiki Activity

Merge branch 'LCPQ-master'

Browse Source
This commit is contained in:
Anthony Scemama 2017-07-12 23:59:40 +02:00
commit 51d42a2187
4 changed files with 3 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Full_CI_ZMQ/EZFIO.cfg
View File

@ -12,7 +12,7 @@ interface: ezfio
type: integer type: integer
doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave) doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
interface: ezfio,ocaml interface: ezfio,ocaml
default: 1 default: 3
[n_iter] [n_iter]
interface: ezfio interface: ezfio

2
plugins/Hartree_Fock/SCF.irp.f
View File

@ -34,8 +34,6 @@ subroutine create_guess
endif endif
end end
ao_to_mo
subroutine run subroutine run
BEGIN_DOC BEGIN_DOC

2
tests/bats/hf.bats
View File

@ -14,7 +14,7 @@ function run_HF() {
test_exe SCF || skip test_exe SCF || skip
qp_edit -c $1 qp_edit -c $1
ezfio set_file $1 ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-11 ezfio set hartree_fock thresh_scf 2.e-8
qp_run SCF $1 qp_run SCF $1
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh

2
tests/bats/pseudo.bats
View File

@ -14,7 +14,7 @@ function run_HF() {
test_exe SCF || skip test_exe SCF || skip
qp_edit -c $1 qp_edit -c $1
ezfio set_file $1 ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-8 ezfio set hartree_fock thresh_scf 2.e-8
qp_run SCF $1 qp_run SCF $1
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh