PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-23 21:52:25 +02:00
Code Releases Activity

reminder to revisit save_mos for complex

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-28 17:26:22 -06:00
parent 60ea669d06
commit e805c52cab
1 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/mo_basis/utils.irp.f
View File

@ -2,7 +2,10 @@ subroutine save_mos
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j
!TODO: change this for periodic?
! save real/imag parts of mo_coef_complex
! otherwise need to make sure mo_coef and mo_coef_imag
! are updated whenever mo_coef_complex changes
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_num(mo_num)
call ezfio_set_mo_basis_mo_label(mo_label)