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]