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qttools.obc.sancho_rubio#

source module qttools.obc.sancho_rubio

Classes

  • SanchoRubio — Calculates the surface Green's function iteratively.1.

source class SanchoRubio(max_iterations: int = 100, convergence_tol: float = 1e-06)

Bases : OBCSolver

Calculates the surface Green's function iteratively.1.

Initializes the Sancho-Rubio OBC.

Parameters

  • max_iterations : int, optional — The maximum number of iterations to perform.

  • convergence_tol : float, optional — The convergence tolerance for the iterative scheme. The criterion for convergence is that the average Frobenius norm of the update matrices alpha and beta is less than this value.

  1. M P Lopez Sancho et al., "Highly convergent schemes for the calculation of bulk and surface Green functions", 1985 J. Phys. F: Met. Phys. 15 851 ↩↩