# TMC_ANALYSIS_FILES

Analysing the Markov Chain elements with the specified methods, reading form default or specified files [Edit on GitHub]

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: string

  Usage: CELL_FILE {filename}

  file name for analysing the cell file [Edit on GitHub]

CLASSICAL_DIPOLE_MOMENTS: logical = T

  Lone keyword: `T`

  Usage: CLASSICAL_DIPOLE_MOMENTS or 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. [Edit on GitHub]

DENSITY: integer[ ] = 1

  Usage: DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}

  Mass density in the simulation cell, or if specified in sub cubes [Edit on GitHub]

DEVIATION: logical = F

  Lone keyword: `T`

  Usage: DEVIATION {LOGICAL}

  Calculates the deviation of the position from the last configuration [Edit on GitHub]

DIPOLE_ANALYSIS: string

  Lone keyword: `xxx_unspecified_xxx`

  Usage: DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}

  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. [Edit on GitHub]

DIPOLE_FILE: string

  Usage: DIPOLE_FILE {filename}

  file name for analysing the dipole file [Edit on GitHub]

DIRECTORIES: string[ ] = ./

  Usage: DIRECTORIES {DIR1/} {DIR2/} …

  Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming [Edit on GitHub]

END_ELEM: integer = -1

  Usage: END_ELEM {INTEGER}

  end analysis at element with number # [Edit on GitHub]

FORCE_ENV_FILE: string

  Usage: FORCE_ENV_FILE {filename}

  input file name for force env, to get initial configuration with dimensions and cell [Edit on GitHub]

G_R: integer = -1

  Lone keyword: `-1`

  Usage: G_R or G_R {INTEGER}

  Radial Distribution Function for each pair of atoms using the amount of specified bins within MAX(cell_length)/2 [Edit on GitHub]

NR_TEMPERATURE: integer = 1

  Usage: NR_TEMPERATURE {INTEGER}

  the number of different temperature for parallel tempering [Edit on GitHub]

POSITION_FILE: string

  Usage: POSITION_FILE {filename}

  file name for analysing the position file [Edit on GitHub]

PREFIX_ANA_FILES: string

  Usage: PREFIX_ANA_FILES {prefix}

  specifies a prefix for all analysis files. [Edit on GitHub]

RESTART: logical = T

  Lone keyword: `T`

  Usage: RESTART {LOGICAL}

  Enables/disables the reading and writing of analysis restart files [Edit on GitHub]

START_ELEM: integer = -1

  Usage: START_ELEM {INTEGER}

  start analysis at element with number # [Edit on GitHub]

TEMPERATURE: real[ ] = 3.30000000E+002

  Usage: TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {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 [Edit on GitHub]