density_for_dft

This module defines the provider of the density used for the DFT related calculations. This definition is done through the keyword 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 density_for_dft damping_for_rs_dft

EZFIO parameters

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

damping_for_rs_dft

damping factor for the density used in RSFT.

Default: 0.5

Providers

one_body_dm_mo_alpha_one_det

File : density_for_dft/density_for_dft.irp.f

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:

  • elec_alpha_num
  • elec_beta_num
  • n_states

Needed by:

one_body_dm_mo_beta_one_det

File : density_for_dft/density_for_dft.irp.f

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:

  • elec_alpha_num
  • elec_beta_num
  • n_states

Needed by:

one_e_dm_alpha_ao_for_dft

File : density_for_dft/density_for_dft.irp.f

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:

Needed by:

one_e_dm_average_mo_for_dft

File : density_for_dft/density_for_dft.irp.f

double precision, allocatable   :: one_e_dm_average_mo_for_dft  (mo_num,mo_num)

Needs:

Needed by:

one_e_dm_beta_ao_for_dft

File : density_for_dft/density_for_dft.irp.f

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:

Needed by:

one_e_dm_mo_alpha_for_dft

File : density_for_dft/density_for_dft.irp.f

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:

  • damping_for_rs_dft
  • data_one_e_dm_alpha_mo
  • density_for_dft

Needed by:

one_e_dm_mo_beta_for_dft

File : density_for_dft/density_for_dft.irp.f

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:

  • damping_for_rs_dft
  • data_one_e_dm_beta_mo
  • density_for_dft

Needed by:

one_e_dm_mo_for_dft

File : density_for_dft/density_for_dft.irp.f

double precision, allocatable   :: one_e_dm_mo_for_dft  (mo_num,mo_num,N_states)

Needs:

Needed by: