quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 13:43:57 +01:00

History

Lorenzo Tenti 6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.		2016-02-12 12:27:13 +01:00
..
NEEDED_CHILDREN_MODULES	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
Orbital_Entanglement.irp.f	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
print_entanglement.irp.f	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
README.rst	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
tree_dependency	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
tree_dependency.png	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00

README.rst

====================
Orbital_Entanglement
====================

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>`_

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


`entropy_one_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L35>`_
  entropy_one_orb is the one-orbital von Neumann entropy S(1)_i
  entropy_two_orb is the two-orbital von Neumann entropy S(2)_ij.


`entropy_two_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L36>`_
  entropy_one_orb is the one-orbital von Neumann entropy S(1)_i
  entropy_two_orb is the two-orbital von Neumann entropy S(2)_ij.


`mo_inp_bit_list <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L15>`_
  mo_inp_list is the list of the orbitals involved in the entanglement calculation.
  It is taken equal to the list of active orbitals list_act.
  mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.


`mo_inp_list <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L13>`_
  mo_inp_list is the list of the orbitals involved in the entanglement calculation.
  It is taken equal to the list of active orbitals list_act.
  mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.


`mo_inp_list_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L14>`_
  mo_inp_list is the list of the orbitals involved in the entanglement calculation.
  It is taken equal to the list of active orbitals list_act.
  mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.


`mo_inp_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L3>`_
  This is the number of orbitals involved in the entanglement calculation.
  It is taken equal to the number of active orbitals n_act_orb.


`mutinf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L330>`_
  mutinf is the mutual information (entanglement), calculated as I_ij=0.5*[S(1)_i+S(1)_j-S(2)_ij]
  see the refence: 10.1016/j.chemphys.2005.10.018


`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/print_entanglement.irp.f#L1>`_
  Undocumented


`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/print_entanglement.irp.f#L9>`_
  Undocumented