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qp2/docs/source/modules/electrons.rst
2024-12-04 15:58:59 +01:00

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.. _module_electrons:
.. program:: electrons
.. default-role:: option
=========
electrons
=========
Describes the electrons. For the moment, only the number of alpha
and beta electrons are provided by this module.
Assumptions
===========
* `elec_num` >= 0
* `elec_alpha_num` >= 0
* `elec_beta_num` >= 0
* `elec_alpha_num` >= `elec_beta_num`
EZFIO parameters
----------------
.. option:: elec_alpha_num
Numbers of electrons alpha ("up")
.. option:: elec_beta_num
Numbers of electrons beta ("down")
.. option:: elec_num
Numbers total of electrons (alpha + beta)
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
Providers
---------
.. c:var:: elec_num
File : :file:`electrons/electrons.irp.f`
.. code:: fortran
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
Numbers of alpha ("up") , beta ("down") and total electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
Needed by:
.. hlist::
:columns: 3
* :c:data:`cfg_seniority_index`
* :c:data:`cholesky_ao_num`
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`nsomomax`
* :c:data:`ormas_max_e`
* :c:data:`psi_det_hii`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: elec_num_tab
File : :file:`electrons/electrons.irp.f`
.. code:: fortran
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
Numbers of alpha ("up") , beta ("down") and total electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
Needed by:
.. hlist::
:columns: 3
* :c:data:`cfg_seniority_index`
* :c:data:`cholesky_ao_num`
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`nsomomax`
* :c:data:`ormas_max_e`
* :c:data:`psi_det_hii`
* :c:data:`psi_selectors_diag_h_mat`