Module for auxiliary operations routines. More...

Functions/Subroutines
subroutine, public	lcc_vectors_to_parameters (lattice_vector, abc_angles, verbose)
	Transforms the lattice vectors into lattice parameters. More...

subroutine, public	lcc_parameters_to_vectors (abc_angles, lattice_vector, verbose)
	Transforms the lattice parameters into lattice vectors. More...

subroutine, public	lcc_get_coordination (r_at, r_env, thresh, cnum)
	Get the coordination of an atom. More...

subroutine, public	lcc_canonical_basis (lattice_vectors, r_inout, verbose)
	To "canonical base" transformation. More...

subroutine, public	lcc_center_at_box (lattice_vectors, r_inout, verbose)
	Cetering the system inside the lattice box. More...

subroutine, public	lcc_center_at_origin (r_inout, verbose)
	Cetering the system at the origin. More...

real(dp) function, dimension(:,:), allocatable	inv (A)
	Computes the inverse of a matrix using an LU decomposition. More...

subroutine, public	lcc_get_reticular_density (lattice_vectors, hkl_in, density)
	Get the reticular density of a particular hkl face: This soubroutine computes: More...

real(dp) function, dimension(:), allocatable	crossprod (r1, r2)

subroutine, public	lcc_get_geometriccenter (r_inout, geomCent)

Detailed Description

Module for auxiliary operations routines.

Function/Subroutine Documentation

◆ inv()

real(dp) function, dimension(:,:), allocatable lcc_aux_mod::inv ( real(dp), dimension(:,:), intent(in) A )

Computes the inverse of a matrix using an LU decomposition.

Parameters

A	nxn Matrix to be inverted.
Ainv	Inverse of matrix A

◆ lcc_canonical_basis()

subroutine, public lcc_aux_mod::lcc_canonical_basis	(	real(dp), dimension(:,:), intent(inout), allocatable	lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	verbose
	)

To "canonical base" transformation.

This will reorient the shape/slab so that the first translation vector is alligned with x.

Parameters

lattice_vectors	Translation vectors for the shape/slab.
r_inout	Coordinates to be transformed.
verbose	Verbosity level.

◆ lcc_center_at_box()

subroutine, public lcc_aux_mod::lcc_center_at_box	(	real(dp), dimension(:,:), intent(in), allocatable	lattice_vectors,
		real(dp), dimension(:,:), intent(inout), allocatable	r_inout,
		integer, intent(in)	verbose
	)

Cetering the system inside the lattice box.

This will move the coordinates so that the geometric center of the system is at the center of the box.

Parameters

lattice_vectors	Translation vectors for the shape/slab.
r_inout	Coordinates to be transform.
verbose	Verbosity level.

◆ lcc_center_at_origin()

subroutine, public lcc_aux_mod::lcc_center_at_origin	(	real(dp), dimension(:,:), allocatable	r_inout,
		integer, intent(in)	verbose
	)

Cetering the system at the origin.

This will move the coordinates so that the geometric center of the system is at (0,0,0).

Parameters

r_inout	Coordinates to be transform.
verbose	Verbosity level.

◆ lcc_get_coordination()

subroutine, public lcc_aux_mod::lcc_get_coordination	(	real(dp), dimension(3), intent(in)	r_at,
		real(dp), dimension(:,:), intent(in), allocatable	r_env,
		real(dp), intent(in)	thresh,
		integer, intent(inout)	cnum
	)

Get the coordination of an atom.

Will count how many atoms are around a particular atom (coordination number) given a set radius.

Parameters

r_at	Coodinates of the atom for which we need the coordination.
r_env	Coordinated of the environment sorounding atom at r_at.
thres	Threshod distance to find coordinations.
cnum	Coordination number (output).

◆ lcc_get_reticular_density()

subroutine, public lcc_aux_mod::lcc_get_reticular_density	(	real(dp), dimension(:,:), intent(in)	lattice_vectors,
		real(dp), dimension(:), intent(in)	hkl_in,
		real(dp), intent(out)	density
	)

Get the reticular density of a particular hkl face: This soubroutine computes:

Parameters

lattice_vectors	Lattice vectors for the system.
hkl_in	Vector containing h, k, and l.
density	Reticular density.

◆ lcc_parameters_to_vectors()

subroutine, public lcc_aux_mod::lcc_parameters_to_vectors	(	real(dp), dimension(2,3), intent(in)	abc_angles,
		real(dp), dimension(3,3), intent(out)	lattice_vector,
		integer, intent(in)	verbose
	)

Transforms the lattice parameters into lattice vectors.

Parameters

abc_angles	2x3 array containing the lattice parameters. abc_angles(1,1) = a, abc_angles(1,2) = b, and abc_angles(1,3) = c abc_angles(2,1) = $\alpha$ , abc_angles(2,2) = $\beta$ and abc_angles(2,3) = $\gamma$
lattice_vector	3x3 array containing the lattice vectors. lattice_vector(1,:) = $\overrightarrow{a}$
verbose	Verbosity level.

◆ lcc_vectors_to_parameters()

subroutine, public lcc_aux_mod::lcc_vectors_to_parameters	(	real(dp), dimension(3,3), intent(in)	lattice_vector,
		real(dp), dimension(2,3), intent(out)	abc_angles,
		integer, intent(in)	verbose
	)

Transforms the lattice vectors into lattice parameters.

Parameters

lattice_vector	3x3 array containing the lattice vectors. lattice_vector(1,:) = $\overrightarrow{a}$
abc_angles	2x3 array containing the lattice parameters. abc_angles(1,1) = a, abc_angles(1,2) = b and abc_angles(1,3) = c abc_angles(2,1) = $\alpha$ , abc_angles(2,2) = $\beta$ , and abc_angles(2,3) = $\gamma$ .
verbose	Verbosity level.

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ inv()

◆ lcc_canonical_basis()

◆ lcc_center_at_box()

◆ lcc_center_at_origin()

◆ lcc_get_coordination()

◆ lcc_get_reticular_density()

◆ lcc_parameters_to_vectors()

◆ lcc_vectors_to_parameters()