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