Section QPARM

• Section to define the Q parameter (crystalline order parameter) as a collective variable.

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

• This section cannot be repeated.

• Subsections

  • POINT

• Keywords

  • ATOMS_FROM
  • ATOMS_TO
  • INCLUDE_IMAGES
  • L
  • RCUT
  • RSTART

• Keyword descriptions

  ATOMS_FROM
  	ATOMS_FROM {Integer} ...
  	Specify indexes of atoms/points building the coordination variable.
  	This keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_FROM

  ATOMS_TO
  	ATOMS_TO {Integer} ...
  	Specify indexes of atoms/points building the coordination variable.
  	This keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_TO

  INCLUDE_IMAGES
  	INCLUDE_IMAGES {Logical}
  	Whether to include periodic images of ATOMS_TO into the neighbor list.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  L
  	L {Integer}
  	Specifies the L spherical harmonics from Ylm.
  	This keyword cannot be repeated and it expects precisely one integer.

  RCUT
  	RCUT {Real}
  	Specifies the distance cutoff for neighbors. Cutoff function is exactly zero for all neighbors beyond RCUT.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  RSTART
  	RSTART {Real}
  	Specifies the distance cutoff for neighbors. Cutoff function is exactly 1 for all neighbors closer than RSTART.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]