mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
21 lines
718 B
ReStructuredText
21 lines
718 B
ReStructuredText
|
=======================
|
||
|
|
OVB
|
||
|
|
=======================
|
||
|
|
The present module proposes an orthogonal Valence Bond analysis
|
||
|
|
of the wave function, that are the printing of the various Hamiltonian
|
||
|
|
matrix elements on the basis of the level of ionicity of the components
|
||
|
|
of the wave function.
|
||
|
|
|
||
|
|
Assumptions : it supposes that you have some orthogonal local orbitals within
|
||
|
|
the active space and that you performed a CI within the active orbitals.
|
||
|
|
Such CI might be complete or not, no matter.
|
||
|
|
|
||
|
|
Needed Modules
|
||
|
|
==============
|
||
|
|
.. Do not edit this section It was auto-generated
|
||
|
|
.. by the `update_README.py` script.
|
||
|
|
Documentation
|
||
|
|
=============
|
||
|
|
.. Do not edit this section It was auto-generated
|
||
|
|
.. by the `update_README.py` script.
|