mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 09:23:39 +01:00
31 lines
1.1 KiB
Fortran
31 lines
1.1 KiB
Fortran
program save_one_e_dm
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Program that computes the one body density on the |MO| and |AO| basis
|
|
! for $\alpha$ and $\beta$ electrons from the wave function
|
|
! stored in the |EZFIO| directory, and then saves it into the
|
|
! :ref:`module_aux_quantities`.
|
|
!
|
|
! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
|
|
! and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
|
|
! will automatically ! read this density in the next calculation.
|
|
! This can be used to perform damping on the density in |RSDFT| calculations (see
|
|
! :ref:`module_density_for_dft`).
|
|
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)
|
|
call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
|
|
call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
|
|
end
|