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115 lines
1.8 KiB
ReStructuredText
115 lines
1.8 KiB
ReStructuredText
.. _module_electrons:
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.. program:: electrons
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.. default-role:: option
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=========
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electrons
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=========
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Describes the electrons. For the moment, only the number of alpha
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and beta electrons are provided by this module.
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Assumptions
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===========
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* `elec_num` >= 0
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* `elec_alpha_num` >= 0
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* `elec_beta_num` >= 0
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* `elec_alpha_num` >= `elec_beta_num`
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EZFIO parameters
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----------------
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.. option:: elec_alpha_num
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Numbers of electrons alpha ("up")
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.. option:: elec_beta_num
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Numbers of electrons beta ("down")
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.. option:: elec_num
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Numbers total of electrons (alpha + beta)
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Default: = electrons.elec_alpha_num + electrons.elec_beta_num
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Providers
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---------
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.. c:var:: elec_num
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File : :file:`electrons/electrons.irp.f`
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.. code:: fortran
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integer :: elec_num
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integer, allocatable :: elec_num_tab (2)
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Numbers of alpha ("up") , beta ("down") and total electrons
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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:`ezfio_filename`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`psi_det_hii`
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* :c:data:`psi_selectors_diag_h_mat`
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* :c:data:`pt2_f`
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.. c:var:: elec_num_tab
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File : :file:`electrons/electrons.irp.f`
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.. code:: fortran
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integer :: elec_num
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integer, allocatable :: elec_num_tab (2)
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Numbers of alpha ("up") , beta ("down") and total electrons
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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:`ezfio_filename`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`psi_det_hii`
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* :c:data:`psi_selectors_diag_h_mat`
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* :c:data:`pt2_f`
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