LibRPAParams Struct Reference

C struct to handle input parameters for LibRPA calculation. More...

#include <librpa.h>

Public Attributes
char	output_file [100]
	File path for LibRPA output redirection.
char	output_dir [100]
	Directory path for LibRPA debug output.
char	parallel_routing [20]
	Scheme of parallelization.
char	tfgrids_type [20]
	Type of time/frequency grids.
char	DFT_software [20]
	Choice of hosting DFT software.
int	nfreq
	Number of frequency points.
int	debug
	Flag for debug mode.
int	use_scalapack_ecrpa
	Flag to control whether to use ScaLAPACK to compute RPA correlation energy.
double	gf_R_threshold
	Threshold for real-space Green's function.
double	cs_threshold
	Threshold for real-space LRI triple coefficients.
double	vq_threshold
	Threshold for real-space Coulomb matrices.
double	sqrt_coulomb_threshold
	Threshold of eigenvalues to perform square root of Coulomb matrices.
double	libri_chi0_threshold_C
	Threshold of real-space LRI triple coefficients to compute response function using LibRI.
double	libri_chi0_threshold_G
	Threshold of real-space Green's function to compute response function using LibRI.
double	libri_exx_threshold_CSM
	Threshold of Cauchy-Schwarz filtering to compute exact exchange using LibRI.
double	libri_exx_threshold_C
	Threshold of real-space LRI triple coefficients to compute exact exchange using LibRI.
double	libri_exx_threshold_D
	Threshold of real-space density matrices to compute exact exchange using LibRI.
double	libri_exx_threshold_V
	Threshold of real-space Coulomb matrices to compute exact exchange using LibRI.
double	libri_gw_threshold_C
	Threshold of real-space LRI triple coefficients to compute GW correlation self-energy using LibRI.
double	libri_gw_threshold_G
	Threshold of real-space Green's function to compute GW correlation self-energy using LibRI.
double	libri_gw_threshold_W
	Threshold of correlation screened Coulomb matrix to compute GW correlation self-energy using LibRI.

Detailed Description

C struct to handle input parameters for LibRPA calculation.

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

• librpa.h