mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
487 lines
11 KiB
ReStructuredText
487 lines
11 KiB
ReStructuredText
.. _module_density_for_dft:
|
|
|
|
.. program:: density_for_dft
|
|
|
|
.. default-role:: option
|
|
|
|
===============
|
|
density_for_dft
|
|
===============
|
|
|
|
|
|
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:
|
|
|
|
* `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 :option:`density_for_dft damping_for_rs_dft`
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: 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
|
|
|
|
.. option:: damping_for_rs_dft
|
|
|
|
damping factor for the density used in RSFT.
|
|
|
|
Default: 0.5
|
|
|
|
.. option:: 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
|
|
|
|
.. option:: 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
|
|
---------
|
|
|
|
.. c:var:: one_body_dm_mo_alpha_one_det
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|
|
.. c:var:: one_body_dm_mo_beta_one_det
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|
|
.. c:var:: one_e_dm_alpha_ao_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`data_one_e_dm_alpha_ao`
|
|
* :c:data:`data_one_e_dm_beta_ao`
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_alpha_ao_for_dft_no_core
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_average_alpha_mo_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_average_alpha_mo_for_dft (mo_num,mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`state_average_weight`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_average_mo_for_dft`
|
|
|
|
|
|
.. c:var:: one_e_dm_average_beta_mo_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_average_beta_mo_for_dft (mo_num,mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
* :c:data:`state_average_weight`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_average_mo_for_dft`
|
|
|
|
|
|
.. c:var:: one_e_dm_average_mo_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`one_e_dm_average_alpha_mo_for_dft`
|
|
* :c:data:`one_e_dm_average_beta_mo_for_dft`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_beta_ao_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`data_one_e_dm_alpha_ao`
|
|
* :c:data:`data_one_e_dm_beta_ao`
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_beta_ao_for_dft_no_core
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_mo_alpha_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`damping_for_rs_dft`
|
|
* :c:data:`data_one_e_dm_alpha_mo`
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`list_core`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_states`
|
|
* :c:data:`no_core_density`
|
|
* :c:data:`normalize_dm`
|
|
* :c:data:`one_body_dm_mo_alpha_one_det`
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
* :c:data:`one_e_dm_mo_alpha_average`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
* :c:data:`one_e_dm_average_alpha_mo_for_dft`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
|
* :c:data:`one_e_dm_mo_for_dft`
|
|
|
|
|
|
.. c:var:: one_e_dm_mo_alpha_for_dft_no_core
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_core`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
|
|
|
|
|
.. c:var:: one_e_dm_mo_beta_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`damping_for_rs_dft`
|
|
* :c:data:`data_one_e_dm_beta_mo`
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`list_core`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_states`
|
|
* :c:data:`no_core_density`
|
|
* :c:data:`normalize_dm`
|
|
* :c:data:`one_body_dm_mo_alpha_one_det`
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
* :c:data:`one_e_dm_mo_alpha_average`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
* :c:data:`one_e_dm_average_beta_mo_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
|
* :c:data:`one_e_dm_mo_for_dft`
|
|
|
|
|
|
.. c:var:: one_e_dm_mo_beta_for_dft_no_core
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_core`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
|
|
|
|
|
.. c:var:: one_e_dm_mo_for_dft
|
|
|
|
|
|
File : :file:`density_for_dft/density_for_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|