lcc_lattice_mod Module Reference

Module to hold routines for handling the lattice and lattice base. More...

Functions/Subroutines
subroutine, public	lcc_make_lattice (bld, ltt, check, sy)
	Make a lattice depending on the input parameter. More...
subroutine	lcc_read_base (bld, ltt, check, verbose)
	Reading the basis from an input file. More...
subroutine	lcc_check_basis (base_format, r_base, lattice_vectors, verbose)
	Routine to check for atom repetitions in basis \bnrief It will do all possible translations searching for atoms that could be repeated. More...
subroutine	lcc_add_base_to_cluster (ltt, sy, verbose)
	Add a basis to the lattice. More...
subroutine	lcc_sc (Nx1, Nx2, Ny1, Ny2, Nz1, Nz2, h_lattice_a, supra_lattice_vectors, r_sy)
	Simple cubic (SC) lattice construction. More...
subroutine	lcc_fcc (Nx1, Nx2, Ny1, Ny2, Nz1, Nz2, h_lattice_a, supra_lattice_vectors, r_sy, verbose)
	Face center cubic (FCC) lattice construction. More...
subroutine	lcc_triclinic (Nx1, Nx2, Ny1, Ny2, Nz1, Nz2, lattice_vectors, supra_lattice_vectors, r_sy, verbose)
	Triclinic lattice construction. More...
subroutine, public	lcc_set_atom_type (a_type, atom_symbol, atom_name, nats)
	Sets the atom type. More...
subroutine	lcc_add_randomness (r_inout, lattice_vectors, seed, rcoeff)
	Will add randomness to the system. More...
subroutine	lcc_minimize_from (xVar, i, ai, nats, trs, verbose)
	To get the best translation that minimizes the distance to any previous fragment. More...
subroutine	lcc_get_besttranslations (nop, nats, r_inout, verbose)
	To get the best translation that minimizes the distance to any previous fragment. More...

Detailed Description

Module to hold routines for handling the lattice and lattice base.

Function/Subroutine Documentation

lcc_add_base_to_cluster()

subroutine lcc_lattice_mod::lcc_add_base_to_cluster	(	type(lattice_type)	ltt,
		type(system_type), intent(inout)	sy,
		integer, intent(in)	verbose
	)

Add a basis to the lattice.

This routine will add the basis to the system points previously cut from the lattice. This is the last step of the solid/shape/slab creation.

Parameters

ltt	lattice_type See lcc_structs_mod
sy	system_type See progress library

lcc_add_randomness()

subroutine lcc_lattice_mod::lcc_add_randomness	(	real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		real(dp), dimension(:,:), intent(in), allocatable	lattice_vectors,
		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_check_basis()

subroutine lcc_lattice_mod::lcc_check_basis	(	character(len=*), intent(in)	base_format,
		real(dp), dimension(:,:), intent(in), allocatable	r_base,
		real(dp), dimension(:,:), intent(in), allocatable	lattice_vectors,
		integer, intent(in)	verbose
	)

Routine to check for atom repetitions in basis \bnrief It will do all possible translations searching for atoms that could be repeated.

Parameters

base_format	Basis format, if xyz of abc
r_base	Coordinates of the basis. r_base(1,7) means coordinate x of atom 7
lattice_vectors	Lattice vectors. WARNING, in this case lattice_vector(1,3) means the coordinate 3=z of vector 1.

lcc_fcc()

subroutine lcc_lattice_mod::lcc_fcc	(	integer, intent(in)	Nx1,
		integer, intent(in)	Nx2,
		integer, intent(in)	Ny1,
		integer, intent(in)	Ny2,
		integer, intent(in)	Nz1,
		integer, intent(in)	Nz2,
		real(dp), intent(in)	h_lattice_a,
		real(dp), dimension(:,:), intent(inout), allocatable	supra_lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	r_sy,
		integer, intent(in)	verbose
	)

Face center cubic (FCC) lattice construction.

Constructs a "bulk" of Face center cubic lattice.

Parameters

Nx1	Initial x lattice point.
Nx2	Final x lattice point.
Ny1	Initial y lattice point.
Ny2	Final y lattice point.
Nz1	Initial z lattice point.
Nz2	Final z lattice point.
h_lattice_a	Lattice parameter.
supra_lattice_vectors	Lattice unit vectors of the resulting slab.
r_sy	Output system coordinates.

lcc_get_besttranslations()

subroutine lcc_lattice_mod::lcc_get_besttranslations	(	integer, intent(in)	nop,
		integer, intent(in)	nats,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	verbose
	)

To get the best translation that minimizes the distance to any previous fragment.

Parameters

nop	Number of symmetry operations
nats	Number of atoms in each fragment
r_inout	Coordinates for the fragment
verbose	Verbosity level

lcc_make_lattice()

subroutine, public lcc_lattice_mod::lcc_make_lattice	(	type(build_type), intent(inout)	bld,
		type(lattice_type), intent(inout)	ltt,
		logical, intent(in)	check,
		type(system_type), intent(inout)	sy
	)

Make a lattice depending on the input parameter.

This will make one of the following latices: SC: Simple cubic, FCC: Face center cubic, or Triclinic.

Parameters

bld	Building structure (see lcc_structures_mod)
ltt	Lattice structure (see lcc_scturctures_mod)
check	If we want to check the basis for atom repetition. Note that checks can be expensive.

lcc_minimize_from()

subroutine lcc_lattice_mod::lcc_minimize_from	(	real(dp), dimension(:,:), intent(in)	xVar,
		integer, intent(in)	i,
		integer, intent(in)	ai,
		integer, intent(in)	nats,
		real(dp), dimension(3), intent(inout)	trs,
		integer, intent(in)	verbose
	)

To get the best translation that minimizes the distance to any previous fragment.

Parameters

xVar	Coordinates of the full basis (including symmetry operations).
i	Fragmet being added at the "i" operation.
ai	Atom index to translate and get the optimal translation.
nats	Number of atoms in the fragment.
trs	Optimal translation.

lcc_read_base()

subroutine lcc_lattice_mod::lcc_read_base	(	type(build_type), intent(inout)	bld,
		type(lattice_type), intent(inout)	ltt,
		logical, intent(in)	check,
		integer, intent(in)	verbose
	)

Reading the basis from an input file.

This will read the coordinates for the basis from an input file If information about the lattice is contained, it will also be read.

Parameters

bld	Building structure (see lcc_structures_mod).
ltt	Lattice structure (see lcc_scturctures_mod).
check	If we want to check the basis for atom repetition.
verbose	Verbose level. Note that checks can be expensive.

lcc_sc()

subroutine lcc_lattice_mod::lcc_sc	(	integer, intent(in)	Nx1,
		integer, intent(in)	Nx2,
		integer, intent(in)	Ny1,
		integer, intent(in)	Ny2,
		integer, intent(in)	Nz1,
		integer, intent(in)	Nz2,
		real(dp), intent(in)	h_lattice_a,
		real(dp), dimension(:,:), intent(inout), allocatable	supra_lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	r_sy
	)

Simple cubic (SC) lattice construction.

Constructs a "bulk" of Simple Cubic lattice.

Parameters

Nx1	Initial x lattice point.
Nx2	Final x lattice point.
Ny1	Initial y lattice point.
Ny2	Final y lattice point.
Nz1	Initial z lattice point.
Nz2	Final z lattice point.
h_lattice_a	Lattice parameter.
supra_lattice_vectors	Lattice unit vectors of the resulting slab.
r_sy	Output system coordinates.

lcc_set_atom_type()

subroutine, public lcc_lattice_mod::lcc_set_atom_type	(	character(len=2), intent(in)	a_type,
		character(len=2), dimension(:), intent(inout), allocatable	atom_symbol,
		character(len=3), dimension(:), intent(inout), allocatable	atom_name,
		integer, intent(in)	nats
	)

Sets the atom type.

Sets the atom "symbol/type/name."

Parameters

a_type	Atom symbol character.
atom_symbol	Atom symbols.
atom_name	Atom name. Note: Atom name is a tag that can distinguish atoms with same symbol.

lcc_triclinic()

subroutine lcc_lattice_mod::lcc_triclinic	(	integer, intent(in)	Nx1,
		integer, intent(in)	Nx2,
		integer, intent(in)	Ny1,
		integer, intent(in)	Ny2,
		integer, intent(in)	Nz1,
		integer, intent(in)	Nz2,
		real(dp), dimension(:,:), intent(in), allocatable	lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	supra_lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	r_sy,
		integer, intent(in)	verbose
	)

Triclinic lattice construction.

Constructs a "bulk" of triclinic lattice.

Parameters

Nx1	Initial x lattice point.
Nx2	Final x lattice point.
Ny1	Initial y lattice point.
Ny2	Final y lattice point.
Nz1	Initial z lattice point.
Nz2	Final z lattice point.
lattice_vectors	Lattice vectors.
supra_lattice_vectors	Lattice unit vectors of the resulting slab.
r_sy	Output system coordinates. Note: Unit cell representation has to be transformed from edges and angles to vetors before calling this routine.

Todo:

A angles_to_vectors transformation will be available.