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Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
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NEEDED_CHILDREN_MODULES Removed aligns 2017-11-27 10:58:32 +01:00
README.rst Fixed EZFIO 2019-02-05 21:59:26 +01:00
selectors.irp.f Fixed travis 2018-01-05 18:15:34 +01:00
tree_dependency.png Update documetation... 2016-11-01 17:07:55 -05:00

README.rst 

==========================
Selectors_no_sorted Module
==========================

Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
  degree of excitation respect to Hartree Fock for the wave function
  .br
  for the all the selectors determinants
  .br
  double_index_selectors = list of the index of the double excitations
  .br
  n_double_selectors = number of double excitations in the selectors determinants


`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
  degree of excitation respect to Hartree Fock for the wave function
  .br
  for the all the selectors determinants
  .br
  double_index_selectors = list of the index of the double excitations
  .br
  n_double_selectors = number of double excitations in the selectors determinants


`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_
  energy of correlation per determinant respect to the Hartree Fock determinant
  .br
  for the all the double excitations in the selectors determinants
  .br
  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
  .br
  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
  .br
  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants


`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L10>`_
  For Single reference wave functions, the number of selectors is 1 : the
  Hartree-Fock determinant


`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
  degree of excitation respect to Hartree Fock for the wave function
  .br
  for the all the selectors determinants
  .br
  double_index_selectors = list of the index of the double excitations
  .br
  n_double_selectors = number of double excitations in the selectors determinants


`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L26>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L60>`_
  Determinants on which we apply <i|H|j>.
  They are sorted by the 3 highest electrons in the alpha part,
  then by the 3 highest electrons in the beta part to accelerate
  the research of connected determinants.


`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L27>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L61>`_
  Determinants on which we apply <i|H|j>.
  They are sorted by the 3 highest electrons in the alpha part,
  then by the 3 highest electrons in the beta part to accelerate
  the research of connected determinants.


`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L47>`_
  Diagonal elements of the H matrix for each selectors


`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L62>`_
  Determinants on which we apply <i|H|j>.
  They are sorted by the 3 highest electrons in the alpha part,
  then by the 3 highest electrons in the beta part to accelerate
  the research of connected determinants.


`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L5>`_
  Undocumented

Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

.. image:: tree_dependency.png

* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


.. image:: tree_dependency.png

* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L3>`_
  For Single reference wave functions, the number of selectors is 1 : the
  Hartree-Fock determinant


`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L19>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L20>`_
  Determinants on which we apply <i|H|psi> for perturbation.