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

Type: real
Default: 1.00000000E-005
Usage: EPS_ERROR 1.E-6

Description: Target value of the MAX norm of the error

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EPS_ERROR_EARLY

Type: real
Default: -1.00000000E+000
Usage: EPS_ERROR_EARLY 1.E-2

Description: 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.

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MAX_ITER

Type: integer
Default: 20
Usage: MAX_ITER 100

Description: Maximum number of iterations

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MAX_ITER_EARLY

Type: integer
Default: -1
Usage: MAX_ITER_EARLY 5

Description: Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.

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N_DIIS

Type: integer
Default: 6
Usage: N_DIIS 5

Description: Number of error vectors to be used in the DIIS optimization procedure

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