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NEEDED_CHILDREN_MODULES | ||
ovb_components.irp.f | ||
print_ovb.irp.f | ||
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.