The CP2K project : input section RESTRAINT

Section RESTRAINT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%RESP%RESTRAINT.

specifies a restraint on the fitted charges.This can be used to restrain values to zero.s*(sum over atom_list c_i * q_i - t)**2. This section can be repeated and can not be optional.

Subsections

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Section keywords

Keyword descriptions

TARGET
TARGET 0.0
the target value for the restraint
This optional keyword expects a real. Default value: 0.0000000000000000E+00
STRENGTH
STRENGTH 0.001
the target value for the constraint
This optional keyword expects a real. Default value: 1.0000000000000000E-03
ATOM_LIST
ATOM_LIST 3 4
Defines the list of atoms involved in this restraint
This optional keyword expects a list of integers
ATOM_COEF
ATOM_COEF 1.0 -1.0
Defines the the coefficient of the atom in this this linear restraint
This optional keyword expects a list of reals


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