Files
file	H5io.h
	HDF5 helper routines.

file	ScalarFieldIO.h
	I/O utilities for the data arrays.

file	Dump.h

file	Dump_internal.h

file	DumpBGW_internal.h

file	RadialSchrodinger.h

file	Phonon.h

file	Wannier.h

file	WannierMinimizer.h

Classes
class	DOS
	(Weighted-) density of states calculator More...

class	Dump
	Stores list of what to output and when, and implements functions to do so. More...

class	DumpSelfInteractionCorrection
	Output self-interaction correction for the KS eigenvalues. More...

struct	SlabEpsilon
	Slab dielectric function calculator. More...

struct	BulkEpsilon
	Bulk dielectric function calculator. More...

struct	ChargedDefect
	Charged defect correction calculator. More...

struct	DumpCprime

struct	BGWparams
	Parameters for BGW output. More...

struct	ElectronScattering
	Electron-electron scattering (ImSigma_ee) calculator. More...

struct	Polarizability
	Calculate the polarizability in a convenient eigenbasis. More...

class	RadialSchrodinger
	Radial schrodinger equation solver (non-interacting eigen-problem for an atom) More...

class	InvertKS
	Invert Kohn-Sham equations to get effective potential for a given electron density. More...

class	Vibrations
	Vibrational modes and free energy calculator. More...

class	BlockRotationMatrix
	Block rotation matrix: used for symmetrization of electronic states. More...

struct	PhononEverything
	Add reference to class Phonon to Everything (for use with the parser) More...

class	Phonon
	Calculate phonon dispersion, free energies and electron-phonon matrix elements. More...

class	Wannier
	Compute Maximally-Localized Wannier Functions. More...

struct	WannierEverything
	Version of Everything with Wannier added. More...

struct	WannierGradient
	State / vector space entry for wannier minimization. More...

class	WannierMinimizer
	Base class for different wannier minimizers: More...

class	LongRangeSum
	Long range sum over G-vectors used for polar corrections. More...

class	LongRangeSum2D
	Long range sum over G-vectors used for polar corrections. More...

class	WannierMinimizerFD
	Wannier minimization with k-point finite difference localization measure. More...

class	WannierMinimizerRS
	Wannier minimization with real-space localization measure. More...

Macros
#define	Tptr std::shared_ptr<T>

Enumerations
enum	DumpFrequency { DumpFreq_End , DumpFreq_Init , DumpFreq_Electronic , DumpFreq_Fluid , DumpFreq_Ionic , DumpFreq_Gummel , DumpFreq_Delim }
	Dump frequency options: More...

enum	DumpVariable { DumpNone , DumpState , DumpIonicPositions , DumpForces , DumpLattice , DumpIonicDensity , DumpElecDensity , DumpElecDensityAccum , DumpCoreDensity , DumpKEdensity , DumpFluidDensity , DumpDvac , DumpDfluid , DumpDtot , DumpVcavity , DumpVfluidTot , DumpVlocps , DumpVscloc , DumpBandEigs , DumpBandProjections , DumpEigStats , DumpFillings , DumpRhoAtom , DumpBandUnfold , DumpEcomponents , DumpExcCompare , DumpBoundCharge , DumpSolvationRadii , DumpQMC , DumpOcean , DumpBGW , DumpRealSpaceWfns , DumpFluidDebug , DumpSlabEpsilon , DumpBulkEpsilon , DumpChargedDefect , DumpDOS , DumpPolarizability , DumpElectronScattering , DumpSIC , DumpDipole , DumpStress , DumpExcitations , DumpFCI , DumpSpin , DumpMomenta , DumpVelocities , DumpFermiVelocity , DumpR , DumpL , DumpQ , DumpBerry , DumpSymmetries , DumpKpoints , DumpGvectors , DumpOrbitalDep , DumpXCanalysis , DumpEresolvedDensity , DumpFermiDensity , DumpDWfns , DumpDn , DumpDVext , DumpDVscloc , DumpDelim }
	Dump variable selection options:

Functions
template<typename T >
void	saveRawBinary (const Tptr &X, FILE *fp)
	Save the data in raw binary format to stream.

template<typename T >
void	saveRawBinary (const Tptr &X, const char *filename)
	Save the data in raw binary format to file.

template<typename T >
void	loadRawBinary (Tptr &X, FILE *fp)
	Load the data in raw binary format from stream.

template<typename T >
void	loadRawBinary (Tptr &X, const char *filename)
	Load the data in raw binary format from file.

void	saveDX (const ScalarField &, const char *filenamePrefix)

std::vector< std::vector< double > >	sphericalize (const ScalarField dataR, int nColumns, double drFac=1.0, vector3<> center=0)

void	saveSphericalized (const ScalarField dataR, int nColumns, const char filename, double drFac=1.0, vector3<> *center=0)

void	saveSphericalized (const ScalarFieldTilde dataG, int nColumns, const char filename, double dGFac=1.0)

void	dumpExcitations (const Everything &e, const char *filename)
	Dump information about excitation energies and matrix elements.

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

void	dumpMoment (const Everything &e, const char *filename)
	Dump dipole moments.

void	dumpProjections (const Everything &e, const char *filename, bool ortho, bool norm)
	Dump band projections to atomic orbitals or ortho-orbitals depending on ortho, and complex or real based on norm.

WannierGradient	clone (const WannierGradient &grad)

double	dot (const WannierGradient &x, const WannierGradient &y)

WannierGradient &	*operator=** (WannierGradient &x, double alpha)

void	axpy (double alpha, const WannierGradient &x, WannierGradient &y)

matrix	randomMatrix (int nRows, int nCols)

void	randomize (WannierGradient &x)

Detailed Description

Enumeration Type Documentation

◆ DumpFrequency

enum DumpFrequency

Dump frequency options:

Enumerator
DumpFreq_End	At the end of calculation.
DumpFreq_Init	After completing initialization (included in dry run)
DumpFreq_Electronic	Every (few) electronic step(s)
DumpFreq_Fluid	Every (few) fluid step(s)
DumpFreq_Ionic	Every (few) ionic (or lattice) optimization step(s)
DumpFreq_Gummel	Every (few) gummel step(s)

Function Documentation

◆ saveDX()

void saveDX	(	const ScalarField &	,
		const char *	filenamePrefix
	)

Save data to a raw binary along with a DataExplorer header

Parameters

filenamePrefix Binary data is saved to filenamePrefix.bin with DataExplorer header filenamePrefix.dx

◆ saveSphericalized() [1/2]

void saveSphericalized	(	const ScalarField *	dataR,
		int	nColumns,
		const char *	filename,
		double	drFac = `1.0`,
		vector3<> *	center = `0`
	)

Saves an array of real space data pointers to a multicolumn 1D 'sphericalized' file (for gnuplot)

Parameters

dataR	The data to sphericalize and save
nColumns	Number of ScalarField's in dataR[]
filename	Output file in which column 1 will be the radius, column 2 to nColumns+1 would be the sphericalized versions of dataR[0 to nColumns-1]
drFac	is the spacing in radius as a fraction of the diameter of the sample box (R ./ S) (drFac << 1 is likely to give noisy results, particularly close to r=0)
center	The origin for spherical coordinates [default = center of box (if null pointer is passed)]

◆ saveSphericalized() [2/2]

void saveSphericalized	(	const ScalarFieldTilde *	dataG,
		int	nColumns,
		const char *	filename,
		double	dGFac = `1.0`
	)

Saves an array of reciprocal space data pointers to a multicolumn 1D 'sphericalized' file (for gnuplot)

Parameters

dataG	The data to sphericalize (about G=0) and save
nColumns	Number of ScalarFieldTilde's in dataG[]
filename	Output file in which column 1 will be the radius, column 2 to nColumns+1 would be the sphericalized versions of dataG[0 to nColumns-1]
dGFac	is the spacing in radius as a fraction of the diameter of the Brillouin zone (dGFac << 1 is likely to give noisy results, particularly close to G=0)

◆ sphericalize()

std::vector< std::vector<double> > sphericalize	(	const ScalarField *	dataR,
		int	nColumns,
		double	drFac = `1.0`,
		vector3<> *	center = `0`
	)

Spherically average scalar fields about an arbitrary center (with Wigner-Seitz wrapping)

Parameters

dataR	The data to sphericalize and save
nColumns	Number of ScalarField's in dataR[]
drFac	is the spacing in radius as a fraction of the diameter of the sample box (R ./ S) (drFac << 1 is likely to give noisy results, particularly close to r=0)
center	The origin for spherical coordinates [default = center of box (if null pointer is passed)]

Returns: The first array contains the radial grid, and the subsequent ones the spherically-averaged results, one for each dataR, and the last column contains the weight of the radial grid point

Files

Classes

Macros

Enumerations

Functions

Detailed Description

Enumeration Type Documentation

◆ DumpFrequency

Function Documentation

◆ saveDX()

◆ saveSphericalized() [1/2]

◆ saveSphericalized() [2/2]

◆ sphericalize()