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475 lines
11 KiB
ReStructuredText
475 lines
11 KiB
ReStructuredText
.. _module_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
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calculations. This definition is done through the keyword
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: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
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function (see variables `psi_det` and `psi_det`)# input_density: the density
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is set to a density previously stored in the |EZFIO| directory (see
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``aux_quantities``)
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* `damping_rs_dft`: the density is damped between the input_density and the WFT
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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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.. option:: no_core_density
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if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
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Default: full_density
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.. option:: normalize_dm
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if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
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Default: True
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Providers
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---------
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.. c:var:: one_body_dm_mo_alpha_one_det
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
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One body density matrix on the |MO| basis for a single determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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.. c:var:: one_body_dm_mo_beta_one_det
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
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One body density matrix on the |MO| basis for a single determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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.. c:var:: one_e_dm_alpha_ao_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`data_one_e_dm_alpha_ao`
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* :c:data:`data_one_e_dm_beta_ao`
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* :c:data:`density_for_dft`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_at_r`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_alpha_ao_for_dft_no_core
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
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one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
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* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_average_mo_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_for_dft`
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* :c:data:`state_average_weight`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`short_range_hartree_operator`
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.. c:var:: one_e_dm_beta_ao_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`data_one_e_dm_alpha_ao`
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* :c:data:`data_one_e_dm_beta_ao`
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* :c:data:`density_for_dft`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_at_r`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_beta_ao_for_dft_no_core
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
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one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
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* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_mo_alpha_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`damping_for_rs_dft`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`density_for_dft`
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* :c:data:`elec_alpha_num`
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* :c:data:`list_inact`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`no_core_density`
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* :c:data:`normalize_dm`
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* :c:data:`one_body_dm_mo_alpha_one_det`
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* :c:data:`one_e_dm_mo_alpha`
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* :c:data:`one_e_dm_mo_alpha_average`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft`
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* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
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* :c:data:`one_e_dm_mo_for_dft`
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* :c:data:`psi_dft_energy_kinetic`
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* :c:data:`trace_v_xc`
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* :c:data:`trace_v_xc_new`
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.. c:var:: one_e_dm_mo_alpha_for_dft_no_core
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_alpha_for_dft_no_core (mo_num,mo_num,N_states)
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density matrix for alpha electrons in the MO basis without the core orbitals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
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.. c:var:: one_e_dm_mo_beta_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`damping_for_rs_dft`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`density_for_dft`
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* :c:data:`elec_beta_num`
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* :c:data:`list_inact`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`no_core_density`
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* :c:data:`normalize_dm`
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* :c:data:`one_body_dm_mo_alpha_one_det`
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* :c:data:`one_e_dm_mo_alpha`
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* :c:data:`one_e_dm_mo_alpha_average`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
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* :c:data:`one_e_dm_mo_for_dft`
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* :c:data:`psi_dft_energy_kinetic`
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* :c:data:`trace_v_xc`
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* :c:data:`trace_v_xc_new`
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.. c:var:: one_e_dm_mo_beta_for_dft_no_core
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_beta_for_dft_no_core (mo_num,mo_num,N_states)
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density matrix for beta electrons in the MO basis without the core orbitals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
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.. c:var:: one_e_dm_mo_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_average_mo_for_dft`
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* :c:data:`short_range_hartree_operator`
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