qrunch.chemistry.ground_state_problem.builders.problem_modifiers
Creator for building problem modifiers.
Classes
Sub-creator for adding problem modifiers to a parent creator. |
- class ProblemModifierSubCreator
Bases:
Generic[T]Sub-creator for adding problem modifiers to a parent creator.
- __init__(parent: T, field_name: str) None
Create the sub-creator for adding a problem modifier.
- Parameters:
parent (T) – The parent creator to add the problem modifier to.
field_name (str) – The name of the field in the parent creator that will hold the problem modifiers.
- Return type:
None
- active_space(number_of_active_spatial_orbitals: int, number_of_active_alpha_electrons: int) T
Add an active space ground state problem modifier.
This modifier calculates the inactive Fock matrices and return the active space integrals.
The inactive Fock matrices include contributions from the inactive orbitals and are used in the active space calculation to account for interactions between active and inactive orbitals.
- Parameters:
number_of_active_spatial_orbitals (int) – The number of active spatial orbitals in the active space configuration.
number_of_active_alpha_electrons (int) – The number of active alpha electrons in the active space configuration.
- Return type:
T
- to_dense_integrals() T
Add a modifier to transform electron repulsion integrals into dense four-center integral format.
- Return type:
T