Compute Maximally-Localized Wannier Functions. More...

#include <Wannier.h>

Classes
struct	AtomicOrbital

struct	TrialOrbital

Public Types
enum	LocalizationMeasure { LM_FiniteDifference , LM_RealSpace }

enum	SpinMode { SpinUp , SpinDn , SpinAll }

enum	FilenameType { FilenameInit , FilenameDump }

Public Member Functions
void	setup (const Everything &everything)

void	saveMLWF ()
	Output the Maximally-Localized Wannier Functions from current wavefunctions.

string	getFilename (FilenameType fnType, string varName, int *spin=0) const

Public Attributes
std::vector< TrialOrbital >	trialOrbitals
	group of centers

bool	needAtomicOrbitals

enum Wannier::LocalizationMeasure	localizationMeasure

bool	precond

int	bStart

double	eOuterMin

double	eOuterMax
	outer energy window (outside which bands do not contribute)

double	eInnerMin

double	eInnerMax
	inner energy window (within which all bands used)

bool	outerWindow

bool	innerWindow
	denotes which windows are available

int	nFrozen

string	frozenUfilename
	number of frozen centers, and the filename to read their rotations from

int	nCenters
	total number of centers, those being optimized and frozen

bool	saveWfns
	whether to write wavefunctions

bool	saveWfnsRealSpace
	whether to output Wannier functions band-by-band in real-space

bool	saveMomenta
	whether to output momentum matrix elements

bool	saveSpin
	whether to output spin matrix elements (non-collinear only)

string	zVfilename
	filename for reading Vscloc with an applied electric field for z matrix element output

double	zFieldMag
	magnitude of electric field difference (Eh/a0) between current calculation and the specified Vscloc

double	z0

double	zH

double	zSigma
	center (lattice coords), half-width (lattice coords) and smoothness (bohrs) for slab-weight function

bool	loadRotations
	whether to load initial rotations from previous dump

string	initFilename

string	dumpFilename
	filename patterns for input and output

string	eigsFilename
	optional override for eigenvals file

string	numericalOrbitalsFilename
	filename for reading numerical orbitals

vector3	numericalOrbitalsOffset
	lattice coordinates of the origin in the input

vector3< int >	phononSup
	phonon supercell (process e-ph matrix elements on this supercell if non-zero)

double	rSmooth
	supercell boundary width over which matrix elements are smoothed

enum Wannier::SpinMode	spinMode
	which spin(s) to generate Wannier functions for

std::vector< int >	iSpinArr
	set of spin indices corresponding to spinMode

bool	polar
	whether to subtract long-range contributions in e-ph matrix elements

std::vector< DefectSupercell >	defects
	List of defect supercells to compute Wannierized matrix elements for.

Friends
class	WannierMinimizer

class	DefectSupercell

struct	CommandWannierMinimize

Detailed Description

Compute Maximally-Localized Wannier Functions.

Member Function Documentation

◆ getFilename()

string Wannier::getFilename	(	FilenameType	fnType,
		string	varName,
		int *	spin = `0`
	)		const

Get filename for varName, based on initFilename, dumpFilename or numericalOrbitalsFilename depending on fnType Optionally include Up/Dn suffix if spin is non-null and calculation is polarized

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

wannier/Wannier.h

Classes

Public Types

Public Member Functions

Public Attributes

Friends

Detailed Description

Member Function Documentation

◆ getFilename()