JDFTx  1.4.2
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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  RadialSchrodinger.h
 
file  Phonon.h
 
file  Wannier.h
 
file  WannierMinimizer.h
 

Namespaces

 Moments
 Helper functions for moment calculations.
 

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  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  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, DumpEigStats,
  DumpFillings, DumpRhoAtom, DumpBandUnfold, DumpEcomponents,
  DumpExcCompare, DumpBoundCharge, DumpSolvationRadii, DumpQMC,
  DumpOcean, DumpBGW, DumpRealSpaceWfns, DumpFluidDebug,
  DumpSlabEpsilon, DumpBulkEpsilon, DumpChargedDefect, DumpDOS,
  DumpPolarizability, DumpElectronScattering, DumpSIC, DumpDipole,
  DumpStress, DumpExcitations, DumpSpin, DumpMomenta,
  DumpSymmetries, DumpKpoints, DumpGvectors, DumpOrbitalDep,
  DumpXCanalysis, DumpEresolvedDensity, DumpFermiDensity, 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.
 
WannierGradient clone (const WannierGradient &grad)
 
double dot (const WannierGradient &x, const WannierGradient &y)
 
WannierGradientoperator*= (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

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

void saveDX ( const ScalarField ,
const char *  filenamePrefix 
)
Save data to a raw binary along with a DataExplorer header
Parameters
filenamePrefixBinary data is saved to filenamePrefix.bin with DataExplorer header filenamePrefix.dx
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
dataRThe data to sphericalize and save
nColumnsNumber of ScalarField's in dataR[]
filenameOutput 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]
drFacis 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)
centerThe origin for spherical coordinates [default = center of box (if null pointer is passed)]
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
dataGThe data to sphericalize (about G=0) and save
nColumnsNumber of ScalarFieldTilde's in dataG[]
filenameOutput 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]
dGFacis 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)
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
dataRThe data to sphericalize and save
nColumnsNumber of ScalarField's in dataR[]
drFacis 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)
centerThe 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