iterate_matrix::purify_mcweeny Interface Reference

Public Member Functions
subroutine	purify_mcweeny_orth (matrix_p, threshold, max_steps)
	McWeeny purification of a matrix in the orthonormal basis.
subroutine	purify_mcweeny_nonorth (matrix_p, matrix_s, threshold, max_steps)
	McWeeny purification of a matrix in the non-orthonormal basis.

Detailed Description

Definition at line 58 of file iterate_matrix.F.

Member Function/Subroutine Documentation

purify_mcweeny_orth()

subroutine iterate_matrix::purify_mcweeny::purify_mcweeny_orth	(	type(dbcsr_type), dimension(:)	matrix_p,
		real(kind=dp)	threshold,
		integer	max_steps
	)

McWeeny purification of a matrix in the orthonormal basis.

Parameters

matrix_p	Matrix to purify (needs to be almost idempotent already)
threshold	Threshold used as filter_eps and convergence criteria
max_steps	Max number of iterations

History

2013.01 created [Florian Schiffmann] 2014.07 slightly refactored [Ole Schuett]

Author

Florian Schiffmann

Definition at line 2220 of file iterate_matrix.F.

purify_mcweeny_nonorth()

subroutine iterate_matrix::purify_mcweeny::purify_mcweeny_nonorth	(	type(dbcsr_type), dimension(:)	matrix_p,
		type(dbcsr_type)	matrix_s,
		real(kind=dp)	threshold,
		integer	max_steps
	)

McWeeny purification of a matrix in the non-orthonormal basis.

Parameters

matrix_p	Matrix to purify (needs to be almost idempotent already)
matrix_s	Overlap-Matrix
threshold	Threshold used as filter_eps and convergence criteria
max_steps	Max number of iterations

History

2013.01 created [Florian Schiffmann] 2014.07 slightly refactored [Ole Schuett]

Author

Florian Schiffmann

Definition at line 2283 of file iterate_matrix.F.

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The documentation for this interface was generated from the following file:

• iterate_matrix.F