kg_vertex_coloring_methods Module Reference

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) More...

Functions/Subroutines
subroutine, public	kg_vertex_coloring (kg_env, pairs, ncolors, color_of_node)
	... More...

Detailed Description

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)

History

2012.07 created [Martin Haeufel] 2013.11 Added pair switching and revised Dsatur [Samuel Andermatt]

Author

Martin Haeufel

Function/Subroutine Documentation

kg_vertex_coloring()

subroutine, public kg_vertex_coloring_methods::kg_vertex_coloring	(	type(kg_environment_type), pointer	kg_env,
		integer(kind=int_4), dimension(:, :), intent(in), allocatable	pairs,
		integer(kind=int_4), intent(out)	ncolors,
		integer(kind=int_4), dimension(:), intent(out), allocatable	color_of_node
	)

...

Parameters

kg_env	...
pairs	...
ncolors	...
color_of_node	...

Definition at line 627 of file kg_vertex_coloring_methods.F.

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