qrunch.chemistry.molecular_orbital_calculators.mean_field.creators

Module that contains the creators for the mean-field calculators.

Classes

MeanFieldCalculatorSubCreator

Mean-field calculator sub-creator.
class MeanFieldCalculatorSubCreator

Bases: Generic[T]

Mean-field calculator sub-creator.

__init__(parent: T, field_name: str) → None

Initialize the mean-field calculator sub-creator.

Parameters:

  • parent (T) – Parent object to which the mean-field calculator will be assigned.

  • field_name (str) – Name of the field in the parent object where the mean-field calculator will be assigned.

Return type:

None

dft(options: DftCalculatorOptions | None = None) → T

Set the mean-field calculator to a Kohn-Shahm DFT calculator, which is based on the PySCF implementation.

Parameters:

options (DftCalculatorOptions | None) – DFT calculator options.

Return type:

T

hartree_fock(options: HartreeFockCalculatorOptions | None = None) → T

Set the mean-field calculator to a Hartree-Fock calculator, which is based on the PySCF implementation.

Parameters:

options (HartreeFockCalculatorOptions | None) – Hartree-Fock calculator options.

Return type:

T