get_overlap_ab_from_qcschema#
- get_overlap_ab_from_qcschema(qcschema)[fuente]#
Builds the alpha-beta spin orbital overlap matrix from a
QCSchema
instance.- Parámetros:
qcschema (QCSchema) – the
QCSchema
object from which to build the problem.- Muestra:
AttributeError – when the overlap or MO coefficients are missing.
- Devuelve:
The overlap matrix as a 2-dimensional numpy array or None if the overlap is equal to the identity matrix.
- Tipo del valor devuelto:
ndarray | None