Documentation for module qs_scf_lanczos

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

source: qs_scf_lanczos.F
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public Subroutines/Functions:

allocates matrices and vectros used in the construction of the krylov space and for the lanczos refinement
lanczos refinement by blocks of not-converged MOs
...

SUBROUTINEkrylov_space_allocate(krylov_space, scf_control, mos)

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

Arguments:
POINTER
:: krylov_space ...
POINTER
:: scf_control ...
POINTER
:: mos(:) ...

SUBROUTINElanczos_refinement(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)

lanczos refinement by blocks of not-converged MOs

Arguments:
POINTER
:: krylov_space ...
TYPE(cp_fm_type),
POINTER
:: ks ...
TYPE(cp_fm_type),
POINTER
:: c0 ...
TYPE(cp_fm_type),
POINTER
:: c1 ...
REAL(dp),
POINTER
:: eval(:) ...
INTEGER,
INTENT(in)
:: nao ...
REAL(dp),
INTENT(in)
:: eps_iter ...
INTEGER,
INTENT(in)
:: ispin ...
LOGICAL,
INTENT(in),
OPTIONAL
:: check_moconv_only ...

SUBROUTINElanczos_refinement_2v(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)

...

Arguments:
POINTER
:: krylov_space ...
TYPE(cp_fm_type),
POINTER
:: ks ...
TYPE(cp_fm_type),
POINTER
:: c0 ...
TYPE(cp_fm_type),
POINTER
:: c1 ...
REAL(dp),
POINTER
:: eval(:) ...
INTEGER,
INTENT(in)
:: nao ...
REAL(dp),
INTENT(in)
:: eps_iter ...
INTEGER,
INTENT(in)
:: ispin ...
LOGICAL,
INTENT(in),
OPTIONAL
:: check_moconv_only ...