mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
66 lines
2.7 KiB
ReStructuredText
66 lines
2.7 KiB
ReStructuredText
====================
|
|
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
|
|
|