3.9.7. horton.part.mulliken – Mulliken partitioning

horton.part.mulliken.partition_mulliken(operator, obasis, index)

Fill in the mulliken operator in the first argument

Arguments:

operator

A Two index operator to which the Mulliken mask is applied

obasis

The localized orbital basis for which the Mulliken operator is to be constructed

index

The index of the atom (center) for which the Mulliken operator needs to be constructed

This routine implies that the first natom centers in the obasis corresponds to the atoms in the system.

horton.part.mulliken.get_mulliken_operators(obasis, lf)

Return a list of Mulliken operators for the given obasis.