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 directory (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

no_core_density

if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero

Default: full_density

normalize_dm

if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb

Default: True

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

mo_num

n_states

Needed by:

one_e_dm_mo_alpha_for_dft

one_e_dm_mo_beta_for_dft

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

mo_num

n_states

Needed by:

one_e_dm_mo_alpha_for_dft

one_e_dm_mo_beta_for_dft

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:

ao_num data_one_e_dm_alpha_ao data_one_e_dm_beta_ao

density_for_dft mo_coef mo_num

n_states one_e_dm_mo_alpha_for_dft one_e_dm_mo_beta_for_dft

one_e_dm_alpha_ao_for_dft_no_core

File : density_for_dft/density_for_dft.irp.f

double precision, allocatable   :: one_e_dm_alpha_ao_for_dft_no_core    (ao_num,ao_num,N_states)
double precision, allocatable   :: one_e_dm_beta_ao_for_dft_no_core     (ao_num,ao_num,N_states)

one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core

Needs:

ao_num mo_coef

mo_num n_states

one_e_dm_mo_alpha_for_dft_no_core one_e_dm_mo_beta_for_dft_no_core

one_e_dm_average_alpha_mo_for_dft

File : density_for_dft/density_for_dft.irp.f

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

Needs:

mo_num n_states

one_e_dm_mo_alpha_for_dft

state_average_weight

Needed by:

one_e_dm_average_mo_for_dft

one_e_dm_average_beta_mo_for_dft

File : density_for_dft/density_for_dft.irp.f

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

Needs:

mo_num n_states

one_e_dm_mo_beta_for_dft

state_average_weight

Needed by:

one_e_dm_average_mo_for_dft

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:

mo_num

one_e_dm_average_alpha_mo_for_dft

one_e_dm_average_beta_mo_for_dft

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:

ao_num data_one_e_dm_alpha_ao data_one_e_dm_beta_ao

density_for_dft mo_coef mo_num

n_states one_e_dm_mo_alpha_for_dft one_e_dm_mo_beta_for_dft

one_e_dm_beta_ao_for_dft_no_core

File : density_for_dft/density_for_dft.irp.f

double precision, allocatable   :: one_e_dm_alpha_ao_for_dft_no_core    (ao_num,ao_num,N_states)
double precision, allocatable   :: one_e_dm_beta_ao_for_dft_no_core     (ao_num,ao_num,N_states)

one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core

Needs:

ao_num mo_coef

mo_num n_states

one_e_dm_mo_alpha_for_dft_no_core one_e_dm_mo_beta_for_dft_no_core

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:

ao_num damping_for_rs_dft data_one_e_dm_alpha_mo density_for_dft elec_alpha_num

list_core mo_coef mo_num n_core_orb n_states

no_core_density normalize_dm one_body_dm_mo_alpha_one_det one_e_dm_mo_alpha one_e_dm_mo_alpha_average

Needed by:

one_e_dm_alpha_ao_for_dft one_e_dm_average_alpha_mo_for_dft

one_e_dm_mo_alpha_for_dft_no_core

one_e_dm_mo_for_dft

one_e_dm_mo_alpha_for_dft_no_core

File : density_for_dft/density_for_dft.irp.f

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

density matrix for alpha electrons in the MO basis without the core orbitals

Needs:

list_core mo_num

n_core_orb n_states

one_e_dm_mo_alpha_for_dft

Needed by:

one_e_dm_alpha_ao_for_dft_no_core

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:

ao_num damping_for_rs_dft data_one_e_dm_beta_mo density_for_dft elec_beta_num

list_core mo_coef mo_num n_core_orb n_states

no_core_density normalize_dm one_body_dm_mo_alpha_one_det one_e_dm_mo_alpha one_e_dm_mo_alpha_average

Needed by:

one_e_dm_alpha_ao_for_dft one_e_dm_average_beta_mo_for_dft

one_e_dm_mo_beta_for_dft_no_core

one_e_dm_mo_for_dft

one_e_dm_mo_beta_for_dft_no_core

File : density_for_dft/density_for_dft.irp.f

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

density matrix for beta electrons in the MO basis without the core orbitals

Needs:

list_core mo_num

n_core_orb n_states

one_e_dm_mo_beta_for_dft

Needed by:

one_e_dm_alpha_ao_for_dft_no_core

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:

mo_num n_states

one_e_dm_mo_alpha_for_dft

one_e_dm_mo_beta_for_dft