JDFTx  1.7.0
SO3quad Class Reference

Quadrature for SO(3) More...

#include <SO3quad.h>

Public Member Functions

 SO3quad (const S2quad &, const Molecule &molecule)
 Initialize SO3 quadrature from an S2 quadrature decsription, reduced by symmetries of the given molecule.
 
 SO3quad (S2quadType type, const Molecule &molecule, unsigned nBeta=0, unsigned nAlpha=0, unsigned nGamma=0)
 
void print ()
 Summarize euler angles and weights for the quadrature.
 
int nOrientations () const
 get cardinality of sampling set
 
vector3 euler (int iOrientation) const
 get euler angles for the iOrientation'th node
 
double weight (int iOrientation) const
 get weight for the iOrientation'th node
 

Detailed Description

Quadrature for SO(3)

Constructor & Destructor Documentation

◆ SO3quad()

SO3quad::SO3quad ( S2quadType  type,
const Molecule molecule,
unsigned  nBeta = 0,
unsigned  nAlpha = 0,
unsigned  nGamma = 0 
)

Initialize SO3 quadrature from an S2 quadrature name, reduced by symmetries of the given molecule (nBeta, nAlpha and nGamma are used only for Euler quadrature)


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