# ALMO_OPTIMIZER_DIIS

Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs. [Edit on GitHub]

## Keywords

- EPS_ERROR

- EPS_ERROR_EARLY

- MAX_ITER

- MAX_ITER_EARLY

- N_DIIS

## Keyword descriptions

EPS_ERROR: real = 1.00000000E-005

  Usage: EPS_ERROR 1.E-6

  Target value of the MAX norm of the error [Edit on GitHub]

EPS_ERROR_EARLY: real = -1.00000000E+000

  Usage: EPS_ERROR_EARLY 1.E-2

  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. [Edit on GitHub]

MAX_ITER: integer = 20

  Usage: MAX_ITER 100

  Maximum number of iterations [Edit on GitHub]

MAX_ITER_EARLY: integer = -1

  Usage: MAX_ITER_EARLY 5

  Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used. [Edit on GitHub]

N_DIIS: integer = 6

  Usage: N_DIIS 5

  Number of error vectors to be used in the DIIS optimization procedure [Edit on GitHub]