module that contains the algorithms to perform an iterative diagonalization by the block-Davidson approach P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460 Iterative diagonalization in augmented plane wave based methods in electronic structure calculations More...

Functions/Subroutines
subroutine, public	generate_extended_space (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...

subroutine, public	generate_extended_space_sparse (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...

Detailed Description

module that contains the algorithms to perform an iterative diagonalization by the block-Davidson approach P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460 Iterative diagonalization in augmented plane wave based methods in electronic structure calculations

History: 05.2011 created [MI]

Author: MI

Function/Subroutine Documentation

◆ generate_extended_space()

subroutine, public qs_scf_block_davidson::generate_extended_space	(	type(davidson_type)	bdav_env,
		type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), pointer	matrix_s,
		integer, intent(in)	output_unit,
		type(preconditioner_type), optional, pointer	preconditioner
	)

...

Parameters

bdav_env	...
mo_set	...
matrix_h	...
matrix_s	...
output_unit	...
preconditioner	...

Definition at line 81 of file qs_scf_block_davidson.F.

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◆ generate_extended_space_sparse()

subroutine, public qs_scf_block_davidson::generate_extended_space_sparse	(	type(davidson_type)	bdav_env,
		type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), pointer	matrix_s,
		integer, intent(in)	output_unit,
		type(preconditioner_type), optional, pointer	preconditioner
	)

...