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.. _density_for_dft:
.. program :: density_for_dft
.. default-role :: option
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===============
density_for_dft
===============
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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:
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* 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`
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EZFIO parameters
----------------
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.. option :: density_for_dft
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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.
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Default: WFT
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.. option :: damping_for_rs_dft
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damping factor for the density used in RSFT.
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Default: 0.5
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Providers
---------
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.. c:var :: one_body_dm_mo_alpha_one_det
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.. code :: text
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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)
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File: :file: `density_for_dft.irp.f`
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One body density matrix on the |MO| basis for a single determinant
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.. c:var :: one_body_dm_mo_beta_one_det
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.. code :: text
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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)
File: :file: `density_for_dft.irp.f`
One body density matrix on the |MO| basis for a single determinant
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.. c:var :: one_e_dm_alpha_ao_for_dft
.. code :: text
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)
File: :file: `density_for_dft.irp.f`
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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.. c:var :: one_e_dm_average_mo_for_dft
.. code :: text
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
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File: :file: `density_for_dft.irp.f`
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.. c:var :: one_e_dm_beta_ao_for_dft
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.. code :: text
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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)
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File: :file: `density_for_dft.irp.f`
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one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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.. c:var :: one_e_dm_mo_alpha_for_dft
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.. code :: text
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double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
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File: :file: `density_for_dft.irp.f`
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
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.. c:var :: one_e_dm_mo_beta_for_dft
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.. code :: text
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double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
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File: :file: `density_for_dft.irp.f`
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
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.. c:var :: one_e_dm_mo_for_dft
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.. code :: text
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double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
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File: :file: `density_for_dft.irp.f`