lcc_build_mod Module Reference

Module for generating the shapes after lattice is constructed. More...

Functions/Subroutines
subroutine, public	lcc_bravais_growth (nCycles, dTol, dTo, tCoordination, seed_file, r_inout)
	For "growing" a crystal shape using Bravias type of growth teory. More...
subroutine, public	lcc_plane_cut (planes, ploads, interPlanarDistances, lattice_vectors, cluster_lattice_vectors, resindex, r_inout, verbose)
	Cutting a shape based on Miller planes. More...
subroutine	lcc_build_slab (slab, sloads, lattice_vectors, cluster_lattice_vectors, resindex, r_inout, verbose)
	Cutting a shape based on PBC vectors. More...
subroutine, public	lcc_add_randomness_to_coordinates (r_inout, seed, rcoeff)
	Will add randomness to the system. More...

Detailed Description

Module for generating the shapes after lattice is constructed.

Function/Subroutine Documentation

lcc_add_randomness_to_coordinates()

subroutine, public lcc_build_mod::lcc_add_randomness_to_coordinates	(	real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	seed,
		real(dp), intent(in)	rcoeff
	)

Will add randomness to the system.

Parameters

r_inout	System coordinates.
lattice_vectors	Lattice vectors.
seed	Random seed. rcoeff Coefficient for randomness.

lcc_bravais_growth()

subroutine, public lcc_build_mod::lcc_bravais_growth	(	integer, intent(in)	nCycles,
		real(dp), intent(in)	dTol,
		real(dp), intent(in)	dTo,
		integer, intent(in)	tCoordination,
		character(len=*), intent(in)	seed_file,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout
	)

For "growing" a crystal shape using Bravias type of growth teory.

Parameters

nCycles	Number of shells to add.
dTol	Tolerance for distinguising the coordinates from the seed to the coodinates from the bulk.
dTo	Parameter to determine the coordination the incoming atom.
tCoordination	Target coordination. If coodination is larger than the target, the atom will be picked.
seed_file	Name of the file containing the seed.
r_inout	Input: Bulk lattice, Output: Crystal shape.

Todo:

Optimize the routine.

lcc_build_slab()

subroutine lcc_build_mod::lcc_build_slab	(	real(dp), dimension(:,:), intent(in), allocatable	slab,
		real(dp), dimension(:), intent(in), allocatable	sloads,
		real(dp), dimension(:,:), intent(inout), allocatable	lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	cluster_lattice_vectors,
		integer, dimension(:), allocatable	resindex,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	verbose
	)

Cutting a shape based on PBC vectors.

A set of PBC vectors and distances is provided.

Parameters

planes	List of planes to cut the shape with.
ploads	Distance from the origin to locate the plane.
interPlanarDistance	Use "interplanar distances" as measure for the cut.
lattice_vectors	Lattice vectors.
cluster_lattice_vectors	Lattice vectors of the shape. Note: this only makes sense if the planes make a parellelepiped.
r_inout	Coordinates in and out.
verbose	Verbosity level.

lcc_plane_cut()

subroutine, public lcc_build_mod::lcc_plane_cut	(	real(dp), dimension(:,:), intent(in), allocatable	planes,
		real(dp), dimension(:), intent(in), allocatable	ploads,
		logical, intent(in)	interPlanarDistances,
		real(dp), dimension(:,:), intent(inout), allocatable	lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	cluster_lattice_vectors,
		integer, dimension(:), allocatable	resindex,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	verbose
	)

Cutting a shape based on Miller planes.

A set of panes and distances is provided.

Parameters

planes	List of planes to cut the shape with.
ploads	Distance from the origin to locate the plane.
interPlanarDistance	Use "interplanar distances" as measure for the cut.
lattice_vectors	Lattice vectors.
cluster_lattice_vectors	Lattice vectors of the shape. Note: this only makes sense if the planes make a parellelepiped.
r_inout	Coordinates in and out.
verbose	Verbosity level.