TMC_ANALYSIS

Analysing the Markov Chain elements with the specified methods [Edit on GitHub]

Subsections

• CHARGE

Keywords

• CLASSICAL_DIPOLE_MOMENTS

• DENSITY

• DEVIATION

• DIPOLE_ANALYSIS

• G_R

• PREFIX_ANA_FILES

• RESTART

Keyword descriptions

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]

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]

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]