JDFTx  1.7.0
Wannier Class Reference

Compute Maximally-Localized Wannier Functions. More...

#include <Wannier.h>


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< 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 saveSpin
 whether to output spin matrix elements (non-collinear only)
bool saveRP
 whether to output R*P matrix elements for Wannierized angular momentum / electric quadrupole evaluation
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< DefectSupercelldefects
 List of defect supercells to compute Wannierized matrix elements for.


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: