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:

Public Attributes