quemb.molbe.scanner.Energy.as_scanner

Energy.as_scanner()

Return a PySCF-compatible energy scanner.

The returned scanner is callable as scanner(mol) and evaluates energy_func for each supplied geometry. This mirrors the behavor of PySCF scanner objects used in geometry optimization and finite difference calculations.

Returns:

Callable scanner object returning total energies in Hartree.

Return type:

object