Section KRYLOV

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCF / DIAGONALIZATION / KRYLOV

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • CHECK_MOS_CONV
  • EPS_KRYLOV
  • EPS_STD_DIAG
  • NBLOCK
  • NKRYLOV

• Keyword descriptions

  CHECK_MOS_CONV
  	CHECK_MOS_CONV T
  	This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EPS_KRYLOV
  	EPS_KRYLOV 0.00001
  	Convergence criterion for the MOs
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-07

  EPS_STD_DIAG
  	EPS_STD_DIAG 0.001
  	Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used. If negative Lanczos is started at the first iteration
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00

  NBLOCK
  	NBLOCK 1
  	Size of the block of vectors refined simultaneously by the Lanczos procedure
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 32

  NKRYLOV
  	NKRYLOV 20
  	Dimension of the Krylov space used for the Lanczos refinement
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4