TMC_ANALYSIS_FILES
Analysing the Markov Chain elements with the specified methods, reading form default or specified files [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
CELL_FILE
Type: string
Usage: CELL_FILE {filename}
Description: file name for analysing the cell file [Edit on GitHub]
CLASSICAL_DIPOLE_MOMENTS
Type: logical
Default: T
Lone keyword: T
Usage: CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}
Description: 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
Type: integer[ ]
Default: 1
Usage: DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}
Description: Mass density in the simulation cell, or if specified in sub cubes [Edit on GitHub]
DEVIATION
Type: logical
Default: F
Lone keyword: T
Usage: DEVIATION {LOGICAL}
Description: Calculates the deviation of the position from the last configuration [Edit on GitHub]
DIPOLE_ANALYSIS
Type: string
Lone keyword: xxx_unspecified_xxx
Usage: DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}
Description: 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
Type: string
Usage: DIPOLE_FILE {filename}
Description: file name for analysing the dipole file [Edit on GitHub]
DIRECTORIES
Type: string[ ]
Default: ./
Usage: DIRECTORIES {DIR1/} {DIR2/} …
Description: Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming [Edit on GitHub]
END_ELEM
Type: integer
Default: -1
Usage: END_ELEM {INTEGER}
Description: end analysis at element with number # [Edit on GitHub]
FORCE_ENV_FILE
Type: string
Usage: FORCE_ENV_FILE {filename}
Description: input file name for force env, to get initial configuration with dimensions and cell [Edit on GitHub]
G_R
Type: integer
Default: -1
Lone keyword: -1
Usage: G_R or G_R {INTEGER}
Description: Radial Distribution Function for each pair of atoms using the amount of specified bins within MAX(cell_length)/2 [Edit on GitHub]
NR_TEMPERATURE
Type: integer
Default: 1
Usage: NR_TEMPERATURE {INTEGER}
Description: the number of different temperature for parallel tempering [Edit on GitHub]
POSITION_FILE
Type: string
Usage: POSITION_FILE {filename}
Description: file name for analysing the position file [Edit on GitHub]
PREFIX_ANA_FILES
Type: string
Usage: PREFIX_ANA_FILES {prefix}
Description: specifies a prefix for all analysis files. [Edit on GitHub]
RESTART
Type: logical
Default: T
Lone keyword: T
Usage: RESTART {LOGICAL}
Description: Enables/disables the reading and writing of analysis restart files [Edit on GitHub]
START_ELEM
Type: integer
Default: -1
Usage: START_ELEM {INTEGER}
Description: start analysis at element with number # [Edit on GitHub]
TEMPERATURE
Type: real[ ]
Default: 3.30000000E+002
Usage: TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} …
Description: 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]