OneBodyAOInt

class psi4.core.OneBodyAOInt

Bases: pybind11_object

Basis class for all one-electron integrals

Attributes Summary

basis	The basis set on center one
basis1	The basis set on center one
basis2	The basis set on center two
origin	The origin about which the one body ints are being computed.

Methods Summary

compute(self, arg0)	Compute all integrals over both basis sets, and store them in the provided matrix
compute_shell(self, arg0, arg1)	Compute integrals between basis functions in the given shell pair

Attributes Documentation

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

origin

The origin about which the one body ints are being computed.

Methods Documentation

compute(self: psi4.core.OneBodyAOInt, arg0: List[psi4.core.Matrix]) → None

Compute all integrals over both basis sets, and store them in the provided matrix

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair