mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
reminder to revisit save_mos for complex
This commit is contained in:
parent
60ea669d06
commit
e805c52cab
@ -2,7 +2,10 @@ subroutine save_mos
|
|||||||
implicit none
|
implicit none
|
||||||
double precision, allocatable :: buffer(:,:)
|
double precision, allocatable :: buffer(:,:)
|
||||||
integer :: i,j
|
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('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
|
call system('$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_num(mo_num)
|
||||||
call ezfio_set_mo_basis_mo_label(mo_label)
|
call ezfio_set_mo_basis_mo_label(mo_label)
|
||||||
|
Loading…
Reference in New Issue
Block a user