The CP2K project : input section LBFGS

Section LBFGS

Index of all sections. This section is located at __ROOT__%MOTION%SHELL_OPT%LBFGS.

Provides parameters to tune the limited memory BFGS (LBFGS) optimization. This section can not be repeated and can be optional.

This section cites following reference: [BYRD1995]

Subsections

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Section keywords

Keyword descriptions

MAX_H_RANK
MAX_H_RANK {integer}
Maximum rank (and consequently size) of the approximate hessian matrix used by the LBFGS optimizer
This optional keyword expects an integer. Default value: 5
MAX_F_PER_ITER
MAX_F_PER_ITER {integer}
Maximum number of force evaluations per iteration(used for the line search)
This optional keyword expects an integer. Default value: 3
WANTED_PROJ_GRADIENT
WANTED_PROJ_GRADIENT {real}
Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 9.9999999999999998E-17 internal_cp2k
WANTED_REL_F_ERROR
WANTED_REL_F_ERROR {real}
Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 9.9999999999999998E-17 internal_cp2k


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