The CP2K project : input section CG

Section CG

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT%CG.

Provides parameters to tune the conjugate gradient optimization. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

MAX_STEEP_STEPS
MAX_STEEP_STEPS {integer}
Maximum number of steepest descent steps before starting the conjugate gradients optimization.
This optional keyword expects an integer. Default value: 0
RESTART_LIMIT
RESTART_LIMIT {real}
Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.
This optional keyword expects a real. Default value: 9.0000000000000002E-01
FLETCHER_REEVES
FLETCHER-REEVES
Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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