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
unsigned int	atomicNumber

double	hubbardValue

unsigned int	numProj

unsigned int	numberSphericalFunc

unsigned int	numberSphericalFuncSq

double	initialOccupation

std::vector< unsigned int >	nQuantumNum

std::vector< unsigned int >	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

unsigned int dftfe::hubbardSpecies::atomicNumber

◆ hubbardValue

double dftfe::hubbardSpecies::hubbardValue

◆ initialOccupation

double dftfe::hubbardSpecies::initialOccupation

◆ lQuantumNum

std::vector<unsigned int> dftfe::hubbardSpecies::lQuantumNum

◆ nQuantumNum

std::vector<unsigned int> dftfe::hubbardSpecies::nQuantumNum

◆ numberSphericalFunc

unsigned int dftfe::hubbardSpecies::numberSphericalFunc

◆ numberSphericalFuncSq

unsigned int dftfe::hubbardSpecies::numberSphericalFuncSq

◆ numProj

unsigned int dftfe::hubbardSpecies::numProj

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

workspace/include/hubbardClass.h

Public Attributes