Documentation for module kg_vertex_coloring_methods

Routines for a Kim-Gordon-like partitioning into molecular subunits unsing a vertex coloring algorithm (DSATUR) to find non-interating subsets, such that two molecules within the same subset have small/zero overlap (in other words: this molecular pair is not present in the neighborlist sab_orb for the current value of EPS_DEFAULT)

source: kg_vertex_coloring_methods.F
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public Subroutines/Functions:

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SUBROUTINEkg_vertex_coloring(kg_env, pairs, ncolors, color_of_node)

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Arguments:
POINTER
:: kg_env ...
INTEGER(int_4),
INTENT(in),
ALLOCATABLE
:: pairs(:,:) ...
INTEGER(int_4),
INTENT(out)
:: ncolors ...
INTEGER(int_4),
INTENT(out),
ALLOCATABLE
:: color_of_node(:) ...