Section TMC_ANALYSIS_FILES

• Analysing the Markov Chain elements with the specified methods, reading form default or specified files

• Section path: CP2K_INPUT / MOTION / TMC / TMC_ANALYSIS_FILES

• This section cannot be repeated.

• Subsections

  • CHARGE

• Keywords

  • CELL_FILE
  • CLASSICAL_DIPOLE_MOMENTS
  • DENSITY
  • DEVIATION
  • DIPOLE_ANALYSIS
  • DIPOLE_FILE
  • DIRECTORIES
  • END_ELEM
  • FORCE_ENV_FILE
  • G_R
  • NR_TEMPERATURE
  • POSITION_FILE
  • PREFIX_ANA_FILES
  • RESTART
  • START_ELEM
  • TEMPERATURE

• Keyword descriptions

  CELL_FILE
  	CELL_FILE {Word}
  	file name for analysing the cell file
  	This keyword cannot be repeated and it expects precisely one word.

  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.

  DIPOLE_FILE
  	DIPOLE_FILE {Word}
  	file name for analysing the dipole file
  	This keyword cannot be repeated and it expects precisely one word.

  DIRECTORIES
  	DIRECTORIES {Word} ...
  	Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming
  	This keyword cannot be repeated and it expects a list of words.
  	Default value: ./

  END_ELEM
  	END_ELEM {Integer}
  	end analysis at element with number #
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  FORCE_ENV_FILE
  	FORCE_ENV_FILE {Word}
  	input file name for force env, to get initial configuration with dimensions and cell
  	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

  NR_TEMPERATURE
  	NR_TEMPERATURE {Integer}
  	the number of different temperature for parallel tempering
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  POSITION_FILE
  	POSITION_FILE {Word}
  	file name for analysing the position file
  	This keyword cannot be repeated and it expects precisely one word.

  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.

  START_ELEM
  	START_ELEM {Integer}
  	start analysis at element with number #
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  TEMPERATURE
  	TEMPERATURE {Real} ...
  	one temperature OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 3.30000000E+002