The CP2K project : input section CONSTRAINT

Section CONSTRAINT

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

specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

TARGET
TARGET 0.0
the target value for the constraint
This optional keyword expects a real. Default value: 0.0000000000000000E+00
ATOM_LIST
ATOM_LIST 3 4
Defines the list of atoms involved in this constraint
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 constraint
This optional keyword expects a list of reals


Back to the CP2K homepage or the latest version of this manual