# 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` | `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` `mo_coef` | `mo_num` `n_states` | `one_e_dm_mo_alpha_for_dft` `one_e_dm_mo_beta_for_dft`

  Needed by:

  `one_e_dm_alpha_at_r` | `one_e_dm_alpha_in_r` | `one_e_dm_and_grad_alpha_in_r`

`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` `n_states` | `one_e_dm_mo_for_dft` | `state_average_weight`

  Needed by:

  `short_range_hartree_operator` |  |

`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` `mo_coef` | `mo_num` `n_states` | `one_e_dm_mo_alpha_for_dft` `one_e_dm_mo_beta_for_dft`

  Needed by:

  `one_e_dm_alpha_at_r` | `one_e_dm_alpha_in_r` | `one_e_dm_and_grad_alpha_in_r`

`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` | `mo_coef` `mo_num` `n_states` | `one_body_dm_mo_alpha_one_det` `one_e_dm_mo_alpha`

  Needed by:

  `one_e_dm_alpha_ao_for_dft` `one_e_dm_mo_for_dft` | `psi_dft_energy_kinetic` | `trace_v_xc`

`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` | `mo_coef` `mo_num` `n_states` | `one_body_dm_mo_alpha_one_det` `one_e_dm_mo_alpha`

  Needed by:

  `one_e_dm_alpha_ao_for_dft` `one_e_dm_mo_for_dft` | `psi_dft_energy_kinetic` | `trace_v_xc`

`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`

  Needed by:

  `one_e_dm_average_mo_for_dft` | `short_range_hartree_operator` |