qrunch.chemistry.ground_state_problem.builders.tools.projectors

Module projectors for projective embedding.

Classes

ManbysLevelShiftProjectorBuilder

Manby level shift projector.
class ManbysLevelShiftProjectorBuilder

Bases: object

Manby level shift projector.

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, 8 (8), 2564-2568, 2012.

__init__(level_shift_parameter: float = 100000.0) → None

Initialize the Manbys level shift projector.

Parameters:

level_shift_parameter (float) – Level shift parameter used to create the projector. Defaults to 1e5.

Return type:

None

build_matrix(environment_density_matrix: ndarray[Any, dtype[float64]], overlap_matrix: ndarray[Any, dtype[float64]]) → ndarray[Any, dtype[float64]]

Get the matrix for the projector.

Parameters:

  • environment_density_matrix (ndarray[Any, dtype[float64]]) – Density matrix of the environment.

  • overlap_matrix (ndarray[Any, dtype[float64]]) – Overlap matrix.

Return type:

ndarray[Any, dtype[float64]]