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


A Two index operator to which the Mulliken mask is applied
The localized orbital basis for which the Mulliken operator is to be constructed
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.