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Wannier Class Reference

Compute Maximally-Localized Wannier Functions. More...

#include <Wannier.h>

Classes

struct  AtomicOrbital
 
struct  TrialOrbital
 

Public Types

enum  LocalizationMeasure { LM_FiniteDifference, LM_RealSpace }
 
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< TrialOrbitaltrialOrbitals
 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 loadRotations
 whether to load initial rotations from previous dump
 
string initFilename
 
string dumpFilename
 filename patterns for input and output
 
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)
 

Friends

class WannierMinimizer
 
struct CommandWannierMinimize
 

Detailed Description

Compute Maximally-Localized Wannier Functions.

Member Function Documentation

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: