This structure provides the relevant information pertaining to hubbard correction such as U value, orbital Ids and so on for each hubbard species. More...

#include <hubbardClass.h>

Public Attributes
dftfe::uInt	atomicNumber
double	hubbardValue
dftfe::uInt	numProj
dftfe::uInt	numberSphericalFunc
dftfe::uInt	numberSphericalFuncSq
double	initialOccupation
std::vector< dftfe::uInt >	nQuantumNum
std::vector< dftfe::uInt >	lQuantumNum

Detailed Description

This structure provides the relevant information pertaining to hubbard correction such as U value, orbital Ids and so on for each hubbard species.

Member Data Documentation

◆ atomicNumber

dftfe::uInt dftfe::hubbardSpecies::atomicNumber

◆ hubbardValue

double dftfe::hubbardSpecies::hubbardValue

◆ initialOccupation

double dftfe::hubbardSpecies::initialOccupation

◆ lQuantumNum

std::vector<dftfe::uInt> dftfe::hubbardSpecies::lQuantumNum

◆ nQuantumNum

std::vector<dftfe::uInt> dftfe::hubbardSpecies::nQuantumNum

◆ numberSphericalFunc

dftfe::uInt dftfe::hubbardSpecies::numberSphericalFunc

◆ numberSphericalFuncSq

dftfe::uInt dftfe::hubbardSpecies::numberSphericalFuncSq

◆ numProj

dftfe::uInt dftfe::hubbardSpecies::numProj

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

workspace/include/hubbardClass.h

Public Attributes