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qttools.wave_function_solver.mumps#

source module qttools.wave_function_solver.mumps

Classes

  • MUMPS — Wave function solver using MUMPS for sparse matrix solving.

source class MUMPS(reuse_analysis: bool = True, ordering: str = 'metis', verbose: bool = False)

Bases : WFSolver

Wave function solver using MUMPS for sparse matrix solving.

This solver uses MUMPS to solve sparse linear systems on the CPU. It can reuse the analysis phase if configured to do so, which can speed up repeated solves with the same matrix structure.

Initializes the MUMPS wave function solver.

Parameters

  • reuse_analysis : bool, optional — If True, reuse the analysis phase for subsequent solves with the same matrix structure. Default is True.

  • ordering : str, optional — The ordering method to use for the matrix factorization. Valid options are 'amd', 'amf', 'scotch', 'pord', 'metis', 'qamd', and 'auto'. Default is 'auto'. The 'metis' and 'scotch' orderings are apparently usually pretty good. The 'auto' option will let MUMPS choose the "best" ordering. Default is 'metis'.

  • verbose : bool, optional — If True, enable verbose output from MUMPS. Default is False.

Methods

  • solve — Solves the sparse linear system a @ x = b using MUMPS.

source method MUMPS.solve(a: sparse.spmatrix, b: NDArray) → NDArray

Solves the sparse linear system a @ x = b using MUMPS.

Parameters

  • a : sparse.spmatrix — The sparse system matrix.

  • b : NDArray — The right-hand side vector.

Returns

  • x : NDArray — The solution vector.