mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
26 lines
849 B
Fortran
26 lines
849 B
Fortran
program save_one_e_dm
|
|
implicit none
|
|
BEGIN_DOC
|
|
! programs that computes the one body density on the mo basis for alpha and beta electrons
|
|
|
|
! from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
|
!
|
|
! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
|
|
!
|
|
! This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
|
END_DOC
|
|
read_wf = .True.
|
|
touch read_wf
|
|
call routine_save_one_e_dm
|
|
|
|
end
|
|
|
|
subroutine routine_save_one_e_dm
|
|
implicit none
|
|
BEGIN_DOC
|
|
! routine called by :c:func:`save_one_e_dm`
|
|
END_DOC
|
|
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
|
|
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
|
|
end
|