mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 21:03:49 +01:00
111 lines
1.7 KiB
ReStructuredText
111 lines
1.7 KiB
ReStructuredText
.. _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:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`psi_det_hii`
|
|
|
|
|
|
.. 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:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`psi_det_hii`
|
|
|