horton.part.mulliken – Mulliken partitioning¶
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
natomcenters in the obasis corresponds to the atoms in the system.
Return a list of Mulliken operators for the given obasis.