Section TMC_ANALYSIS

• Analysing the Markov Chain elments with the specified methods

• Section path: CP2K_INPUT / MOTION / TMC / TMC_ANALYSIS

• This section cannot be repeated.

• Subsections

  • CHARGE

• Keywords

  • CLASSICAL_DIPOLE_MOMENTS
  • DENSITY
  • DEVIATION
  • DIPOLE_ANALYSIS
  • G_R
  • PREFIX_ANA_FILES
  • RESTART

• Keyword descriptions

  CLASSICAL_DIPOLE_MOMENTS
  	CLASSICAL_DIPOLE_MOMENTS {Logical}
  	calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DENSITY
  	DENSITY {Integer} ...
  	Mass density in the simulation cell, or if specified in sub cubes
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 1

  DEVIATION
  	DEVIATION {Logical}
  	Calculates the deviation of the position from the last configuration
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DIPOLE_ANALYSIS
  	DIPOLE_ANALYSIS {Word}
  	Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this configurations have all the same energy.
  	This keyword cannot be repeated and it expects precisely one word.

  G_R
  	G_R {Integer}
  	Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2
  	This keyword cannot be repeated and it expects precisely one integer.
  	The lone keyword defaults to -1
  	Default value: -1

  PREFIX_ANA_FILES
  	PREFIX_ANA_FILES {Word}
  	specifies a prefix for all analysis files.
  	This keyword cannot be repeated and it expects precisely one word.

  RESTART
  	RESTART {Logical}
  	Enables/disables the reading and writing of analysis restart files
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.