Section RHO

• Spatial distribution settings

• Section path: CP2K_INPUT / MOTION / PINT / HELIUM / RHO

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • ATOM_NUMBER
  • MIN_CYCLE_LENGTHS_ALL
  • MIN_CYCLE_LENGTHS_NON
  • MIN_CYCLE_LENGTHS_WDG
  • MOMENT_OF_INERTIA
  • NBIN
  • PROJECTED_AREA_2
  • WINDING_CYCLE_2
  • WINDING_NUMBER_2

• Keyword descriptions

  SECTION_PARAMETERS
  	&RHO {Logical}
  	Whether or not to actually calculate densities (requires significant amount of memory, depending on the value of NBIN)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ATOM_NUMBER
  	ATOM_NUMBER {Logical}
  	Atom number density
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  MIN_CYCLE_LENGTHS_ALL
  	MIN_CYCLE_LENGTHS_ALL {Integer} ...
  	Density of all paths not shorter than the given length
  	This keyword cannot be repeated and it expects a list of integers.

  MIN_CYCLE_LENGTHS_NON
  	MIN_CYCLE_LENGTHS_NON {Integer} ...
  	Density of non-winding paths not shorter than the given length
  	This keyword cannot be repeated and it expects a list of integers.

  MIN_CYCLE_LENGTHS_WDG
  	MIN_CYCLE_LENGTHS_WDG {Integer} ...
  	Density of winding paths not shorter than the given length
  	This keyword cannot be repeated and it expects a list of integers.

  MOMENT_OF_INERTIA
  	MOMENT_OF_INERTIA {Logical}
  	Moment of inertia density
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NBIN
  	NBIN {Integer}
  	Number of grid points in each direction for density binning
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  PROJECTED_AREA_2
  	PROJECTED_AREA_2 {Logical}
  	Projected area squared density, A*A(r)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  WINDING_CYCLE_2
  	WINDING_CYCLE_2 {Logical}
  	Winding number squared density, W^2(r)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  WINDING_NUMBER_2
  	WINDING_NUMBER_2 {Logical}
  	Winding number squared density, W*W(r)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.