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Section BECKE_RESTRAINT_A

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%ET_COUPLING%BECKE_RESTRAINT_A.

Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

STRENGTH
STRENGTH {real}
force constant of the restraint
This optional keyword expects a real. Default value: 1.0000000000000001E-01
TYPE_OF_DENSITY
TYPE_OF_DENSITY (FULL|SPIN)
Specifies the type of density used for the fitting
This optional keyword expects a keyword. Default value: FULL
valid keywords:
  • FULL: Full density
  • SPIN: Spin density
TARGET
TARGET {real}
target value of the restraint
This optional keyword expects a real. Default value: 1.0000000000000000E+00
ATOMS
ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms that is summed in the restraint
This required keyword expects a list of integers
COEFF
COEFF 1.0 -1.0
Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only
This optional keyword expects a list of reals
FUNCTIONAL_FORM
FUNCTIONAL_FORM RESTRAINT
Specifies the functional form of the term added
This optional keyword expects a keyword. Default value: RESTRAINT
valid keywords:
  • RESTRAINT: Harmonic potential: s*(q-t)**2
  • CONSTRAINT: Constraint form: s*(q-t)


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