Section ALMO_OPTIMIZER_DIIS

• Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ALMO_SCF / ALMO_OPTIMIZER_DIIS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • EPS_ERROR
  • EPS_ERROR_EARLY
  • MAX_ITER
  • MAX_ITER_EARLY
  • N_DIIS

• Keyword descriptions

  EPS_ERROR
  	EPS_ERROR {Real}
  	Target value of the MAX norm of the error
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  EPS_ERROR_EARLY
  	EPS_ERROR_EARLY {Real}
  	Target value of the MAX norm of the error for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  MAX_ITER_EARLY
  	MAX_ITER_EARLY {Integer}
  	Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  N_DIIS
  	N_DIIS {Integer}
  	Number of error vectors to be used in the DIIS optimization procedure
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6