Public Types
enum	FillingsUpdate { ConstantFillings, FermiFillingsMix, FermiFillingsAux, MaximumOverlapMethod }

Public Member Functions
bool	isMine (int q) const
	check if state index is local

int	whose (int q) const
	find out which process this state index belongs to

int	qStartOther (int iProc) const
	find out qStart for another process

int	qStopOther (int iProc) const
	find out qStop for another process

bool	isNoncollinear () const

int	spinorLength () const

void	setup (const Everything &e, std::vector< diagMatrix > &F, Energies &ener)
	setup bands and initial fillings

void	printFillings (FILE *fp) const

void	printFermi (const char suffix, const double muOverride=0) const

void	mixFillings (std::vector< diagMatrix > &F, Energies &ener)
	Fermi fillings with mixing / mu control.

void	updateFillingsEnergies (const std::vector< diagMatrix > &F, Energies &) const
	Calculate fermi fillings Legendre multipliers (TS/muN)

double	muEff (double mu, double Bz, int q) const

double	fermi (double mu, double eps) const
	fermi function

double	fermiPrime (double mu, double eps) const
	derivative of fermi function

diagMatrix	fermi (double mu, const diagMatrix &eps) const
	elementwise fermi function

diagMatrix	fermiPrime (double mu, const diagMatrix &eps) const
	elementwise fermi function derivative

matrix	fermiGrad (double mu, const diagMatrix &eps, const matrix &gradF) const
	Propagate matrix gradient w.r.t F to gradient w.r.t. eps (in the basis where fillings are diagonal)

double	nElectronsFermi (double mu, const std::vector< diagMatrix > &eps, double &Bz) const

double	findMu (const std::vector< diagMatrix > &eps, double nElectrons, double &Bz) const

void	kpointsPrint (FILE *fp, bool printSpin=false) const
	Output k-points, weights and optionally spins.

void	kpointPrint (FILE *fp, int q, bool printSpin=false) const
	Output k-points, weights and optionally spins.

int	findHOMO (int q) const

void	read (std::vector< diagMatrix > &, const char *fname, int nRowsOverride=0) const
	Returns the band index of the Highest Occupied Kohn-Sham Orbital.

void	read (std::vector< matrix > &, const char *fname, int nRowsOverride=0, int nColsOverride=0) const

void	write (const std::vector< diagMatrix > &, const char *fname, int nRowsOverride=0) const

void	write (const std::vector< matrix > &, const char *fname, int nRowsOverride=0, int nColsOverride=0) const

void	appendWrite (const std::vector< diagMatrix > &, const char *fname, int nRowsOverride=0) const

Public Attributes
int	nBands

int	nStates
	Number of bands and total number of states.

int	nDensities

int	spinWeight

int	qWeightSum
	number of density components, spin weight factor (= max occupation per state) and sum of k-point weights

int	qStart

int	qStop
	Range of states handled by current process (= 0 and nStates for non-MPI jobs)

SpinType	spinType
	tells us what sort of spins we are using if any

double	nElectrons
	the number of electrons = Sum w Tr[F]

std::vector< QuantumNumber >	qnums
	k-points, spins and weights for each state

enum ElecInfo::FillingsUpdate	fillingsUpdate

double	kT
	Temperature for Fermi distribution of fillings.

double	mu
	If NaN, fix nElectrons, otherwise fix/target chemical potential to this.

int	mixInterval
	we recalc. fillings every so many iterations

bool	subspaceRotation
	whether subspace variables are required (either rotation or aux hamiltonian)

bool	hasU

std::vector< std::tuple< int, int, double > >	customFillings
	Flag to check whether the calculation has a DFT+U self-interaction correction.

string	initialFillingsFilename
	filename for initial fillings (zero-length if none)

Friends
struct	CommandElecInitialFillings

struct	CommandElecInitialCharge

struct	CommandElecInitialMagnetization

struct	CommandInitialState

class	ElecVars

struct	LCAOminimizer

struct	CommandElecFermiFillings

struct	CommandTargetMu

struct	CommandKpointFolding

class	Everything

class	Phonon

Member Enumeration Documentation

enum ElecInfo::FillingsUpdate

Enumerator
ConstantFillings	constant fillings (T=0)
FermiFillingsMix	mix fermi functions every mixInterval iterations
FermiFillingsAux	fillings are a fermi function of the (auxilliary) subspace hamiltonian (recommended)
MaximumOverlapMethod	used as an alternative way of calculating excited states

Member Function Documentation

double ElecInfo::findMu	(	const std::vector< diagMatrix > &	eps,
		double	nElectrons,
		double &	Bz
	)		const

Find the chemical potential for which the fermi distribution with specified eigenvalues adds up to nElectrons If magnetization is constrained, retrieve corresponding Lagrange multiplier Bz as well

double ElecInfo::nElectronsFermi	(	double	mu,
		const std::vector< diagMatrix > &	eps,
		double &	Bz
	)		const

Compute number of electrons for a fermi distribution with specified eigenvalues If magnetization is constrained, bisect on corresponding Lagrange multiplier Bz, and retrieve it too

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

electronic/ElecInfo.h

Public Types

Public Member Functions

Public Attributes

Friends

Member Enumeration Documentation

Member Function Documentation