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 / REACTION_PATH / COLVAR / XYZ_OUTERDIAG

• This section cannot be repeated.

• 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 keyword cannot be repeated and it expects precisely 2 integers.
  	Alias names for this keyword: POINTS

  COMPONENT_A
  	COMPONENT_A {Keyword}
  	Define the component of the position vector which will be used as a colvar for atom A.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X Without description, yet. XY Without description, yet. XYZ Without description, yet. XZ Without description, yet. Y Without description, yet. YZ Without description, yet. Z Without description, yet.

  COMPONENT_B
  	COMPONENT_B {Keyword}
  	Define the component of the position vector which will be used as a colvar for atom B.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X Without description, yet. XY Without description, yet. XYZ Without description, yet. XZ Without description, yet. Y Without description, yet. YZ Without description, yet. Z Without description, yet.

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