qs_scf_lanczos.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_lanczos
	module that contains the algorithms to perform an iterative diagonalization by the block-Lanczos approach

Functions/Subroutines
subroutine, public	qs_scf_lanczos::krylov_space_allocate (krylov_space, scf_control, mos)
	allocates matrices and vectors used in the construction of the krylov space and for the lanczos refinement
subroutine, public	qs_scf_lanczos::lanczos_refinement (krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
	lanczos refinement by blocks of non-converged MOs
subroutine, public	qs_scf_lanczos::lanczos_refinement_2v (krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
	...