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.

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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

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DEVIATION

Type: logical
Default: F
Lone keyword: T
Usage: DEVIATION {LOGICAL}

Description: Calculates the deviation of the position from the last configuration

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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.

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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

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PREFIX_ANA_FILES

Type: string
Usage: PREFIX_ANA_FILES {prefix}

Description: specifies a prefix for all analysis files.

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RESTART

Type: logical
Default: T
Lone keyword: T
Usage: RESTART {LOGICAL}

Description: Enables/disables the reading and writing of analysis restart files

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