qs_scf_block_davidson.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_scf_block_davidson
	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

Functions/Subroutines
subroutine, public	qs_scf_block_davidson::generate_extended_space (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...
subroutine, public	qs_scf_block_davidson::generate_extended_space_c (bdav_env, mos, matrix_h, matrix_s, output_unit, eps_iter, eps_iter_empty, preconditioner)
	iterative diagonalization by the block-Davidson approach for one complex K point; complex counterpart of generate_extended_space
subroutine, public	qs_scf_block_davidson::generate_extended_space_sparse (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...