qs_scf_lanczos Module Reference

module that contains the algorithms to perform an itrative diagonalization by the block-Lanczos approach More...

Functions/Subroutines
subroutine, public	krylov_space_allocate (krylov_space, scf_control, mos)
	allocates matrices and vectros used in the construction of the krylov space and for the lanczos refinement More...
subroutine, public	lanczos_refinement (krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
	lanczos refinement by blocks of not-converged MOs More...
subroutine, public	lanczos_refinement_2v (krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
	... More...

Detailed Description

module that contains the algorithms to perform an itrative diagonalization by the block-Lanczos approach

History

05.2009 created [MI]

Author

fawzi

Function/Subroutine Documentation

krylov_space_allocate()

subroutine, public qs_scf_lanczos::krylov_space_allocate	(	type(krylov_space_type), intent(inout)	krylov_space,
		type(scf_control_type), pointer	scf_control,
		type(mo_set_type), dimension(:), intent(in)	mos
	)

allocates matrices and vectros used in the construction of the krylov space and for the lanczos refinement

Parameters

krylov_space	...
scf_control	...
mos	...

Definition at line 65 of file qs_scf_lanczos.F.

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lanczos_refinement()

subroutine, public qs_scf_lanczos::lanczos_refinement	(	type(krylov_space_type), pointer	krylov_space,
		type(cp_fm_type), intent(in)	ks,
		type(cp_fm_type), intent(in)	c0,
		type(cp_fm_type), intent(in)	c1,
		real(dp), dimension(:), pointer	eval,
		integer, intent(in)	nao,
		real(dp), intent(in)	eps_iter,
		integer, intent(in)	ispin,
		logical, intent(in), optional	check_moconv_only
	)

lanczos refinement by blocks of not-converged MOs

Parameters

krylov_space	...
ks	...
c0	...
c1	...
eval	...
nao	...
eps_iter	...
ispin	...
check_moconv_only	...

Definition at line 182 of file qs_scf_lanczos.F.

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lanczos_refinement_2v()

subroutine, public qs_scf_lanczos::lanczos_refinement_2v	(	type(krylov_space_type), pointer	krylov_space,
		type(cp_fm_type), intent(in)	ks,
		type(cp_fm_type), intent(in)	c0,
		type(cp_fm_type), intent(in)	c1,
		real(dp), dimension(:), pointer	eval,
		integer, intent(in)	nao,
		real(dp), intent(in)	eps_iter,
		integer, intent(in)	ispin,
		logical, intent(in), optional	check_moconv_only
	)

...

Parameters

krylov_space	...
ks	...
c0	...
c1	...
eval	...
nao	...
eps_iter	...
ispin	...
check_moconv_only	...

Definition at line 517 of file qs_scf_lanczos.F.

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