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
- 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.
- 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
- DEVIATION
Type: logical
Default: F
Lone keyword: T
Usage: DEVIATION {LOGICAL}Description: Calculates the deviation of the position from the last configuration
- 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.
- DIPOLE_FILE
Type: string
Usage: DIPOLE_FILE {filename}Description: file name for analysing the dipole file
- DIRECTORIES
Type: string[ ]
Default: ./
Usage: DIRECTORIES {DIR1/} {DIR2/} …Description: Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming
- END_ELEM
Type: integer
Default: -1
Usage: END_ELEM {INTEGER}Description: end analysis at element with number #
- 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
- 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
- NR_TEMPERATURE
Type: integer
Default: 1
Usage: NR_TEMPERATURE {INTEGER}Description: the number of different temperature for parallel tempering
- POSITION_FILE
Type: string
Usage: POSITION_FILE {filename}Description: file name for analysing the position file
- PREFIX_ANA_FILES
Type: string
Usage: PREFIX_ANA_FILES {prefix}Description: specifies a prefix for all analysis files.
- RESTART
Type: logical
Default: T
Lone keyword: T
Usage: RESTART {LOGICAL}Description: Enables/disables the reading and writing of analysis restart files
- START_ELEM
Type: integer
Default: -1
Usage: START_ELEM {INTEGER}Description: start analysis at element with number #
- 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