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quantum_package/plugins/Selectors_full
History
Thomas Applencourt 1b5166cecc Merge pull request #176 from scemama/master 
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
..
.gitignore Modify gitignore 2015-06-25 16:52:08 +02:00
e_corr_selectors.irp.f New perturbation theory is working 2016-08-26 18:00:49 +02:00
NEEDED_CHILDREN_MODULES Move into plugins 2015-06-17 18:23:56 +02:00
README.rst Update documetation... 2016-11-01 17:07:55 -05:00
selectors.irp.f Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
tree_dependency.png --amend 2016-09-22 12:15:20 +02:00
zmq.irp.f Fixed IRP bug 2016-10-11 23:00:31 +02:00

README.rst 

=====================
Selectors_full Module
=====================

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

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

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


`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/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/plugins/Selectors_full/selectors.irp.f#L8>`_
  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/plugins/Selectors_full/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/plugins/Selectors_full/selectors.irp.f#L32>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
  Transposed psi_selectors


`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
  Diagonal elements of the H matrix for each selectors


`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
  Undocumented


`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
  Get the wave function from the qp_run scheduler


`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
  Put the wave function on the qp_run scheduler