alma::Crystal_structure Class Reference

Hold information about a crystal structure. More...

#include <structures.hpp>

Collaboration diagram for alma::Crystal_structure:

Public Member Functions
	Crystal_structure (Eigen::Matrix3d _lattvec, Eigen::Matrix< double, 3, Eigen::Dynamic > _positions, std::vector< std::string > _elements, std::vector< int > _numbers)
	Basic constructor.
	Crystal_structure (Eigen::Matrix3d _lattvec, Eigen::Matrix< double, 3, Eigen::Dynamic > _positions, std::vector< std::string > _elements, std::vector< int > _numbers, std::vector< double > _masses)
	Specialized constructor allowing for custom masses.
std::vector< std::string >::size_type	get_nelements () const
	Return the number of elements in the structure.
int	get_natoms () const
	Return the number of atoms in the motif.
std::string	get_element (int i) const
	Return the chemical symbol for an atom. More...
double	get_mass (int i) const
	Return the mass of the i-th atom. More...
double	get_gfactor (int i) const
	Return the g factor of the i-th atom. More...
bool	is_alloy () const
	Check if any atom belongs to a virtual element. More...
Eigen::MatrixXd	map_to_firstbz (const Eigen::Ref< const Eigen::Vector3d > &q) const
	Find all images of a q point in the first Brillouin zone. More...

Public Attributes
const Eigen::Matrix3d	lattvec
	Lattice vectors in nm.
const Eigen::Matrix< double, 3, Eigen::Dynamic >	positions
	Atomic positions in lattice coordinates.
const std::vector< std::string >	elements
	Elements present in the structure.
const double	V
	Volume of the unit cell.
const Eigen::MatrixXd	rlattvec
	Lattice vectors of the reciprocal lattice.
const std::vector< int >	numbers
	Number of atoms of each element. More...

Detailed Description

Hold information about a crystal structure.

Member Function Documentation

get_element()

std::string alma::Crystal_structure::get_element ( int  i ) const

inline

Return the chemical symbol for an atom.

Parameters

[in]

i

- atom number

Returns

the chemical symbol

get_gfactor()

double alma::Crystal_structure::get_gfactor ( int  i ) const

inline

Return the g factor of the i-th atom.

Parameters

[in]

i

- atom number

Returns

the Pearson deviation coefficient of the i-th atom's mass

get_mass()

double alma::Crystal_structure::get_mass ( int  i ) const

inline

Return the mass of the i-th atom.

Parameters

[in]

i

- atom number

Returns

the mass in a.m.u

is_alloy()

bool alma::Crystal_structure::is_alloy ( ) const

inline

Check if any atom belongs to a virtual element.

Returns

true is the structure describes an alloy, or false otherwise.

map_to_firstbz()

Eigen::MatrixXd alma::Crystal_structure::map_to_firstbz ( const Eigen::Ref< const Eigen::Vector3d > &  q ) const

inline

Find all images of a q point in the first Brillouin zone.

A point on the surface of the first BZ will have more than one possible image.

Parameters

[in]

-

original q point in Cartesian coordinates

Returns

the Cartesian coordinates of all images of the point in the first Brillouin zone, as columns of a matrix.

Member Data Documentation

numbers

const std::vector<int> alma::Crystal_structure::numbers

Number of atoms of each element.

The first numbers[0] atoms belong to elements[0], the next numbers[1] atoms belong to elements[1], etc.

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The documentation for this class was generated from the following file:

• structures.hpp