JDFTx  1.4.2
Lattice geometry

## Files

file  LatticeUtils.h
Miscellaneous utilities relating to properties of Bravais Lattices.

## Classes

class  GridInfo
Simulation grid descriptor. More...

struct  Supercell
Supercell corresponding to a given k-point mesh. More...

class  PeriodicLookup< T >

class  WignerSeitz
Wigner-Seitz construction for a 3D lattice (and 2D lattice with orthogonal 3rd direction) More...

## Functions

matrix3 reduceLatticeVectors (const matrix3<> &R, matrix3< int > *transmission=0, matrix3< int > *invTransmission=0)

std::vector< matrix3< int > > getSymmetries (const matrix3<> &R, vector3< bool > isTruncated=vector3< bool >(false, false, false), matrix3<> *Rreduced=0, matrix3< int > *transmission=0, matrix3< int > *invTransmission=0)

std::map< vector3< int >
, class matrix
getCellMap (const matrix3<> &R, const matrix3<> &Rsup, const vector3< bool > &isTruncated, const std::vector< vector3<>> &x1, const std::vector< vector3<>> &x2, double rSmooth, string fname=string())

vector3 getCoord (const vector3<> &pos)

## Variables

double symmThreshold
Relative threshold for symmetry detection.

double symmThresholdSq

## Function Documentation

 std::map, class matrix> getCellMap ( const matrix3<> & R, const matrix3<> & Rsup, const vector3< bool > & isTruncated, const std::vector< vector3<>> & x1, const std::vector< vector3<>> & x2, double rSmooth, string fname = string() )

Get a list of unit cells in a supercell, with padding at the boundaries to maintain a Wigner-Seitz supercell range (smoothed by rSmooth) for all pairs of lattice coordinates between arrays x1 and x2. Returns a list of cell positions in lattice coordinates, along with the weights for matrix elements connecting each pair from x1 and x2 (which will add to 1 over each set of equivalent cells) Optionally write the cell map to a file, if fname is non-null

 std::vector > getSymmetries ( const matrix3<> & R, vector3< bool > isTruncated = vector3< bool >(false, false, false), matrix3<> * Rreduced = 0, matrix3< int > * transmission = 0, matrix3< int > * invTransmission = 0 )

Find the symmetries of a Bravais lattice, where some of the lattice directions may optionally be truncated. Optionally retrieve the reduced lattice vectors and transmission matrices which are computed as an intermediate step in determining symmetries.

 matrix3 reduceLatticeVectors ( const matrix3<> & R, matrix3< int > * transmission = 0, matrix3< int > * invTransmission = 0 )

Given a set of lattice vectors in the columns of R, return the minimal lattice vectors (shortest linear combinations) and optionally retrieve the integer transmission matrix (Rreduced = R * transmission) and its inverse.