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120 lines
3.0 KiB
ReStructuredText
120 lines
3.0 KiB
ReStructuredText
.. _density_for_dft:
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.. program:: density_for_dft
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.. default-role:: option
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===============
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density_for_dft
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===============
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This module defines the *provider* of the density used for the DFT related calculations.
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This definition is done through the keyword :option:`density_for_dft density_for_dft`.
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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``)
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* 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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----------------
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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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---------
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.. c:var:: one_body_dm_alpha_ao_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_body_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_body_dm_mo_alpha_for_dft
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.. c:var:: one_body_dm_average_mo_for_dft
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.. code:: text
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double precision, allocatable :: one_body_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_body_dm_beta_ao_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_body_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_body_dm_mo_alpha_for_dft
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.. c:var:: one_body_dm_mo_alpha_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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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_body_dm_mo_beta_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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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_body_dm_mo_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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