Evaluate DOS using the tetrahedron method. More...

#include <TetrahedralDOS.h>

Public Types
typedef std::pair< double, std::vector< double > >	LsplineElem
	Single rnergy and DOS values with all weights at that energy.

typedef std::vector< LsplineElem >	Lspline
	Set of all energy and DOS values as a linear spline.

Public Member Functions
	TetrahedralDOS (std::vector< vector3<>> kmesh, std::vector< int > iReduced, const matrix3<> &R, const matrix3< int > &super, int nSpins, int nBands, int nWeights, double weightSum=1.)

double &	e (int iState, int iBand)
	access eigenvalue

const double &	e (int iState, int iBand) const
	access eigenvalue (const version)

double &	w (int iWeight, int iState, int iBand)
	access weight

const double &	w (int iWeight, int iState, int iBand) const
	access weight (const version)

void	setEigs (const std::vector< diagMatrix > &E)
	set all eigenvalues together (instead of using e())

void	setWeights (int iWeight, const std::vector< diagMatrix > &weights)
	set all weights for given iWeight together (instead of using e()); all weights are initially 1

void	weldEigenvalues (double Etol)
	Replace clusters of eigenvalues that differ by less than Etol by a single value equal to their mean.

Lspline	getDOS (int iSpin, double Etol) const

Lspline	gaussSmooth (const Lspline &in, double Esigma) const
	Apply gaussian smoothing of width Esigma.

void	printDOS (const Lspline &dos, string filename, string header=string())
	Write the given DOS Lspline to a file (optionally with a header)

Public Attributes
const int	nSpins
	number of separate spin channels

const int	nBands
	number of bands

const int	nWeights
	number of weighted-DOS's beig calculated (also counting total DOS i.e. weight = 1)

const int	nReduced
	number of reduced k-points

const int	nStates
	nReduced * nSpins

Detailed Description

Evaluate DOS using the tetrahedron method.

Constructor & Destructor Documentation

TetrahedralDOS::TetrahedralDOS	(	std::vector< vector3<>>	kmesh,
		std::vector< int >	iReduced,
		const matrix3<> &	R,
		const matrix3< int > &	super,
		int	nSpins,
		int	nBands,
		int	nWeights,
		double	weightSum = `1.`
	)

Initialize calculator for a given uniform k-point mesh kmesh and indices iReduced to reduced mesh. If iReduced is empty, then nReduced = kmesh.size() and eigenvalues / weights must be provided on the full mesh R is the unit cell lattice vectors, while super are its linear combinations in the k-point sampled supercell. nSpins, nBands and nWeights initialize corresponding members of class. weightSum sets the net contribution from the BZ integral (can include spin-degeneracy factors here, if any).

Member Function Documentation

Lspline TetrahedralDOS::getDOS	(	int	iSpin,
		double	Etol
	)		const

Generate the density of states for a given spin channel Etol sets the width of the delta-function DOS of bands that are completely flat (potentially welded within Etol)

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

electronic/TetrahedralDOS.h

Public Types

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation