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quantum_package/plugins/eginer/OVB
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Anthony Scemama ff37982d15 A lot of cleaning
2018-10-19 17:08:38 +02:00
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NEED A lot of cleaning 2018-10-19 17:08:38 +02:00
ovb_components.irp.f Cleaning plugins 2018-10-19 11:32:58 +02:00
print_ovb.irp.f Cleaning plugins 2018-10-19 11:32:58 +02:00
README.rst Cleaning plugins 2018-10-19 11:32:58 +02:00

README.rst 

=======================
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.