JDFTx  1.7.0
LatticeUtils.h File Reference

Miscellaneous utilities relating to properties of Bravais Lattices. More...

#include <core/GridInfo.h>
#include <core/Util.h>

Classes

struct  Supercell
 Supercell corresponding to a given k-point mesh. More...
 
struct  Supercell::KmeshTransform
 
class  PeriodicLookup< T >
 

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 matrixgetCellMap (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())
 
void writeCellMap (const std::map< vector3< int >, class matrix > &iCellMap, const matrix3<> &R, string fname)
 Write cell map to file.
 
std::vector< vector3<> > readArrayVec3 (string fname)
 Read an array of vector3<> from a plain text file, useful for reading in cellMap files.
 
vector3 getCoord (const vector3<> &pos)
 

Variables

double symmThreshold
 Relative threshold for symmetry detection.
 
double symmThresholdSq
 

Detailed Description

Miscellaneous utilities relating to properties of Bravais Lattices.