BFGS

Provides parameters to tune the BFGS optimization [Edit on GitHub]

Subsections

RESTART

Keywords

RESTART_FILE_NAME
RESTART_HESSIAN
TRUST_RADIUS
USE_MODEL_HESSIAN
USE_RAT_FUN_OPT

Keyword descriptions

RESTART_FILE_NAME

Type: string
Usage: RESTART_FILE_NAME {filename}

Description: Specifies the name of the file used to read the initial Hessian.

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RESTART_HESSIAN

Type: logical
Default: F
Lone keyword: T
Usage: RESTART_HESSIAN

Description: Controls the reading of the initial Hessian from file.

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TRUST_RADIUS

Type: real
Default: 2.50000000E-001 [angstrom]
Usage: TRUST_RADIUS {real}

Description: Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities

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USE_MODEL_HESSIAN

Type: logical
Default: F
Lone keyword: T
Usage: USE_MODEL_HESSIAN

Description: Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases

References: Lindh1995

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USE_RAT_FUN_OPT

Type: logical
Default: F
Lone keyword: T
Usage: USE_RAT_FUN_OPT

Description: Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases

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