JDFTx  1.7.0
Dump Class Reference

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

#include <Dump.h>

Inheritance diagram for Dump:

Public Member Functions

void setup (const Everything &)
void operator() (DumpFrequency freq, int iter)
string getFilename (string varName) const
 Get the dump filename corresponding to a particular variable name.
bool checkInterval (DumpFrequency freq, int iter) const
 Check whether to dump at given frequency and iteration:

Public Attributes

std::shared_ptr< class DOSdos
 density-of-states calculator
std::shared_ptr< struct Polarizabilitypolarizability
 electronic polarizability calculator
std::shared_ptr< struct ElectronScatteringelectronScattering
 electron-electron scattering calculator
std::vector< std::pair< double, double > > densityErange
 energy ranges for energy-resolved density output
std::vector< double > fermiDensityLevels
 energies at which to evaluate fermi-dirac derivative
std::shared_ptr< struct SlabEpsilonslabEpsilon
 slab dielectric function calculator
std::shared_ptr< struct BulkEpsilonbulkEpsilon
 bulk dielectric constant calculator
std::shared_ptr< struct ChargedDefectchargedDefect
 charged defect correction calculator
std::shared_ptr< struct BGWparamsbgwParams
 parameters for BGW calculation, if any
std::shared_ptr< struct DumpCprimedumpCprime
 dC/dk calculator, if needed
bool potentialSubtraction
 whether to subtract neutral-atom potentials in Dvac and Dtot output
matrix3< int > Munfold
 transformation matrix for band structure unfolding


class Phonon
class DefectSupercell
struct CommandDump
struct CommandDumpName
struct CommandDumpInterval

Detailed Description

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

Member Function Documentation

◆ operator()()

void Dump::operator() ( DumpFrequency  freq,
int  iter 

Dump all variables that should be dumped at the given DumpFrequency type (End/Gummel/Ionic) at the iter'th iteration at that frequency

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