qrunch.chemistry.molecular_orbital_calculators.mean_field.mean_field_utils

Utility methods for mean-field calculators.

Functions

restricted_density_operator_from_result(result)	Initialize an restricted density operator from molecular orbital calculator result.
unrestricted_density_operator_from_result(result)	Initialize an unrestricted density operator from molecular orbital calculator result.
validate_result_is_consistent_with_configuration(...)	Validate that the result is consistent with the molecular configuration.

restricted_density_operator_from_result(result: RestrictedMolecularOrbitalCalculatorResult) → RestrictedDensityOperator

Initialize an restricted density operator from molecular orbital calculator result.

Parameters:

result (RestrictedMolecularOrbitalCalculatorResult) – The restricted molecular orbital calculator result

Return type:

RestrictedDensityOperator

unrestricted_density_operator_from_result(result: UnrestrictedMolecularOrbitalCalculatorResult) → UnrestrictedDensityOperator

Initialize an unrestricted density operator from molecular orbital calculator result.

Parameters:

result (UnrestrictedMolecularOrbitalCalculatorResult) – The unrestricted molecular orbital calculator result

Return type:

UnrestrictedDensityOperator

validate_result_is_consistent_with_configuration(result: RestrictedMolecularOrbitalCalculatorResult | UnrestrictedMolecularOrbitalCalculatorResult, molecular_configuration: MolecularConfiguration, name: str) → list[str]

Validate that the result is consistent with the molecular configuration.

Parameters:

• result (RestrictedMolecularOrbitalCalculatorResult | UnrestrictedMolecularOrbitalCalculatorResult) – The molecular orbital calculator result

• molecular_configuration (MolecularConfiguration) – Input molecule configuration.

• name (str) – The name of the result.

Returns:

List of errors. An empty list means no errors detected.

Return type:

list[str]