LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 03:53:56 +01:00
Code Issues Releases Wiki Activity
v0.7
quantum_package/plugins/OVB
History
Emmanuel Giner 27a121bc1b added print_hcc and OVB plugin
2016-02-17 10:52:57 +01:00
..
NEEDED_CHILDREN_MODULES added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
ovb_components.irp.f added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
print_ovb.irp.f added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
README.rst added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00

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.