TMC_ANALYSIS

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

Subsections

Keywords

Keyword descriptions

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]

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_lenght)/2 [Edit on GitHub]

PREFIX_ANA_FILES: string

Usage: ANA_FILES_PREFIX {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]