JDFTx  1.7.0
Supercell Struct Reference

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

#include <LatticeUtils.h>


struct  KmeshTransform

Public Member Functions

 Supercell (const GridInfo &gInfo, const std::vector< vector3<>> &kmeshReduced, const std::vector< SpaceGroupOp > &sym, const std::vector< int > &invertList)

Public Attributes

const GridInfogInfo
 unit cell and corresponding grids
std::vector< vector3<> > kmesh
 closure of kmeshReduced under symmetry group sym
matrix3 Rsuper
 super-cell lattice vectors
matrix3< int > super
 linear combinations to get Rsuper (Rsuper = R * super)
std::vector< KmeshTransformkmeshTransform

Detailed Description

Supercell corresponding to a given k-point mesh.

Constructor & Destructor Documentation

◆ Supercell()

Supercell::Supercell ( const GridInfo gInfo,
const std::vector< vector3<>> &  kmeshReduced,
const std::vector< SpaceGroupOp > &  sym,
const std::vector< int > &  invertList 

Construct supercell given the unit cell and grid definition, symmetry-reduced k-point mesh and list of symmetries

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