.. _module_density_for_dft: .. program:: density_for_dft .. default-role:: option =============== density_for_dft =============== This module defines the *provider* of the density used for the DFT related calculations. This definition is done through the keyword :option:`density_for_dft density_for_dft`. The density can be: * WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``) * damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft` EZFIO parameters ---------------- .. option:: density_for_dft Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT. Default: WFT .. option:: damping_for_rs_dft damping factor for the density used in RSFT. Default: 0.5 Providers --------- .. c:var:: one_body_dm_mo_alpha_one_det File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states) double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states) One body density matrix on the |MO| basis for a single determinant Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`mo_num` * :c:data:`n_states` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` .. c:var:: one_body_dm_mo_beta_one_det File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states) double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states) One body density matrix on the |MO| basis for a single determinant Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`mo_num` * :c:data:`n_states` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` .. c:var:: one_e_dm_alpha_ao_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states) double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states) one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_alpha_at_r` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r` .. c:var:: one_e_dm_average_mo_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_for_dft` * :c:data:`state_average_weight` Needed by: .. hlist:: :columns: 3 * :c:data:`short_range_hartree_operator` .. c:var:: one_e_dm_beta_ao_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states) double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states) one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_alpha_at_r` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r` .. c:var:: one_e_dm_mo_alpha_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states) density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density Needs: .. hlist:: :columns: 3 * :c:data:`damping_for_rs_dft` * :c:data:`data_one_e_dm_alpha_mo` * :c:data:`density_for_dft` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_body_dm_mo_alpha_one_det` * :c:data:`one_e_dm_mo_alpha` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_mo_for_dft` * :c:data:`psi_dft_energy_kinetic` * :c:data:`trace_v_xc` .. c:var:: one_e_dm_mo_beta_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states) density matrix for beta electrons in the MO basis used for all DFT calculations based on the density Needs: .. hlist:: :columns: 3 * :c:data:`damping_for_rs_dft` * :c:data:`data_one_e_dm_beta_mo` * :c:data:`density_for_dft` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_body_dm_mo_alpha_one_det` * :c:data:`one_e_dm_mo_alpha` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_mo_for_dft` * :c:data:`psi_dft_energy_kinetic` * :c:data:`trace_v_xc` .. c:var:: one_e_dm_mo_for_dft File : :file:`density_for_dft/density_for_dft.irp.f` .. code:: fortran double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` Needed by: .. hlist:: :columns: 3 * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`short_range_hartree_operator`