The CP2K project : input section S2_RESTRAINT

Section S2_RESTRAINT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%S2_RESTRAINT.

Use S2 in a re/constraint (OT only). This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

STRENGTH
STRENGTH {real}
force constant of the restraint
This optional keyword expects a real. Default value: 1.0000000000000001E-01
TARGET
TARGET {real}
target value of the restraint
This optional keyword expects a real. Default value: 1.0000000000000000E+00
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)


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