JDFTx  1.7.0
BGWparams Struct Reference

Parameters for BGW output. More...

#include <DumpBGW_internal.h>

Public Attributes

int nBandsDense
 if non-zero, use a dense ScaLAPACK solver to calculate more bands
int blockSize
 block size for ScaLAPACK diagonalization
int clusterSize
 maximum eigenvalue cluster size to allocate extra ScaLAPACK workspace for
int nBandsV
 if non-zero, number of bands for Vxc and Vxx output
bool saveVxc
 whether to write exchange-correlation matrix elements
bool saveVxx
 whether to write exact-exchange matrix elements
bool rpaExx
 whether to compute RPA-consistent exact-exchange energy
bool offDiagV
 whether to write off-diagonal matrix elements of Vxc and/or Vxx (default: false)
double EcutChiFluid
 KE cutoff for fluid polarizability output (enabled if non-zero)
bool elecOnly
 whether to only output electronic polarizability of fluid (default: true)
vector3 q0
 zero wavevector replacement used for polarizability output
double freqReMax_eV
 maximum real frequency in eV
double freqReStep_eV
 real frequency grid spacing in eV
double freqBroaden_eV
 broadening (imaginary part) of real frequency grid in eV
int freqNimag
 number of imaginary frequencies
double freqPlasma
 plasma frequency in Hartrees used in GW imaginary frequency grid, set to zero for RPA frequency grid
double Ecut_rALDA
 KE cutoff (in Eh) for rALDA output (enabled if non-zero)
double kFcut_rALDA
 kF cutoff (in 1/a0) for rALDA regularization (enabled if non-zero)
bool kernelSym_rALDA
 whether to use kernel symmetrization for rALDA (wavevector symmetrization if false, the default)

Detailed Description

Parameters for BGW output.

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