Section XYZ_OUTERDIAG

• Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / XYZ_OUTERDIAG

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOMS
  • COMPONENT_A
  • COMPONENT_B
  • PBC

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER}
  	Specifies the index of the atoms/points A and B.
  	This required keyword cannot be repeated and it expects precisely 2 integers.
  	Alias names for this keyword: POINTS

  COMPONENT_A
  	AXIS (XYZ | X | Y | Z | XY| XZ | YZ)
  	Define the component of the position vector which will be used as a colvar for atom A.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X XY XYZ XZ Y YZ Z

  COMPONENT_B
  	AXIS (XYZ | X | Y | Z | XY| XZ | YZ)
  	Define the component of the position vector which will be used as a colvar for atom B.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X XY XYZ XZ Y YZ Z

  PBC
  	PBC
  	Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.