qrunch.chemistry.ground_state_problem.builders.tools

Contains tools the builders use.

Classes

ProjectorBuilderCreator

Orbital assigner creator.

class ProjectorBuilderCreator

Bases: Generic[T]

Orbital assigner creator.

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

Initialize an orbital assigner creator.

Parameters:

• parent (T) – Parent object to which the molecular orbital calculator will be assigned.

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

Return type:

None

manby(level_shift_parameter: float = 100000.0) → T

Set the projector_builder to a ManbysLevelShiftProjectorBuilder.

The projector is defined as \(P = \mu S D_{env} S\), where \(\mu\) is the level shift parameter, \(S\) is the overlap matrix, and \(D_{env}\) is the density matrix for the environment.

References

• Manby, F. R., Stella, M., Goodpaster, J. D., Miller III, T. F.

  “A simple, exact density-functional-theory embedding scheme.” Journal of Chemical Theory and Computation, 2012.

Parameters:

level_shift_parameter (float)

Return type:

T

Modules

localization	The localization module provides means to localize molecular orbitals.
projectors	Module projectors for projective embedding.