Electronic system auxiliary information, fillings and related functions. More...

#include <ElecInfo.h>

Classes
struct	ColumnBundleReadConversion
	< Utility to convert columnbundle basis / bands More...

Public Types
enum	FillingsUpdate { FillingsConst , FillingsHsub }
	Fillings update mode. More...

enum	SmearingType { SmearingFermi , SmearingGauss , SmearingMP1 , SmearingCold }
	Smearing options. More...

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

int	nSpins () const

vector3< int >	kFoldingCount () const

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

void	printFillings (FILE *fp) const

void	smearReport (const double *muOverride=0) const

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

double	muEff (double mu, double Bz, int q) const
	effective mu for each spin

double	smear (double mu, double eps) const
	smearing function

double	smearPrime (double mu, double eps) const
	derivative of smearing function

double	smearEntropy (double mu, double eps) const
	entropy associated with smearing function

diagMatrix	smear (double mu, const diagMatrix &eps) const
	elementwise smearing function

diagMatrix	smearPrime (double mu, const diagMatrix &eps) const
	elementwise smearing function derivative

diagMatrix	smearEntropy (double mu, const diagMatrix &eps) const
	element-wise smearing function entropy

matrix	smearGrad (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	nElectronsCalc (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
	Returns the band index of the Highest Occupied Kohn-Sham Orbital.

void	read (std::vector< diagMatrix > &, const char *fname, int nRowsOverride=0) const
	parallel read array of diagonal matrices

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

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

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

void	read (std::vector< class ColumnBundle > &, const char fname, const ColumnBundleReadConversion conversion=0) const
	Read array of columnbundles, optionally with conversion.

void	write (const std::vector< class ColumnBundle > &, const char *fname) const
	write an array of columnbundles to file

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
	type of spin treatment

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
	fillings update mode

bool	scalarFillings
	whether fillings are scalar (equal for all bands) at all quantum numbers

enum ElecInfo::SmearingType	smearingType
	smearing option

double	smearingWidth
	Smearing width (temperature in the Fermi case)

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

double	Bz
	If NaN, fix magnetization, otherwise fix/target magnetic field to this value.

bool	muLoop
	Whether to optimize mu in an outer loop over fixed charge calculations.

bool	hasU

string	initialFillingsFilename
	Flag to check whether the calculation has a DFT+U self-interaction correction. More...

Friends
struct	CommandElecInitialFillings

struct	CommandElecInitialCharge

struct	CommandElecInitialMagnetization

struct	CommandInitialState

class	ElecVars

struct	LCAOminimizer

struct	CommandKpointFolding

class	Everything

class	Phonon

class	DefectSupercell

void	dumpFCI (const Everything &e, const char *filename)
	Dump coulomb matrix elements in FCIDUMP format.

Detailed Description

Electronic system auxiliary information, fillings and related functions.

Member Enumeration Documentation

◆ FillingsUpdate

enum ElecInfo::FillingsUpdate

Fillings update mode.

Enumerator
FillingsConst	constant fillings (T=0)
FillingsHsub	fillings are a function of subspace Hamiltonian

◆ SmearingType

enum ElecInfo::SmearingType

Smearing options.

Enumerator
SmearingFermi	Fermi-Dirac smearing.
SmearingGauss	Gaussian smearing.
SmearingMP1	Methfessel-Paxton order 1.
SmearingCold	Cold smearing.

Member Function Documentation

◆ findMu()

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

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

◆ nElectronsCalc()

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

Compute number of electrons for the smearing function with specified eigenvalues If magnetization is constrained, bisect on corresponding Lagrange multiplier Bz, and retrieve it too

Member Data Documentation

◆ initialFillingsFilename

string ElecInfo::initialFillingsFilename

Flag to check whether the calculation has a DFT+U self-interaction correction.

filename for initial fillings (zero-length if none)

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

electronic/ElecInfo.h

Classes

Public Types

Public Member Functions

Public Attributes

Friends