LibrpaOptions Struct Reference

LibrpaOptions Struct Reference#

LibRPA: LibrpaOptions Struct Reference

LibRPA

Runtime options structure for LibRPA calculations. More...

#include <librpa_options.h>

Inheritance diagram for LibrpaOptions:

Public Attributes
char	output_dir [LIBRPA_MAX_STRLEN]
	Output directory.

LibrpaParallelRouting	parallel_routing
	Scheme of parallelization.

LibrpaVerbose	output_level
	Verbose level for output.

double	vq_threshold
	Threshold for real-space Coulomb matrices.

LibrpaSwitch	use_kpara_scf_eigvec
	Flag to specify parallel distribution of eigenvectors of SCF starting point.

LibrpaTimeFreqGrid	tfgrids_type
	Type of time/frequency grids.

int	nfreq
	Number of time/frequency points.

double	tfgrids_freq_min
	Minimum frequency for grid generation, in Hartree.

double	tfgrids_freq_interval
	Frequency interval for even-spaced grids, in Hartree.

double	tfgrids_freq_max
	Maximum frequency for grid generation, in Hartree.

double	tfgrids_time_min
	Minimum time for grid generation, in Hartree^-1.

double	tfgrids_time_interval
	Time interval for even-spaced grids, in Hartree^-1.

double	minimax_emin
	Minimal transition energy when generating minimax grids.

double	minimax_emax
	Maximal transition energy when generating minimax grids.

double	minimax_regulation
	Regulation for minimax grids generation.

LibrpaSwitch	use_fullcoul_exx
	Switch of using full Coulomb interaction in exact-exchange operator.

LibrpaSwitch	use_fullcoul_eps
	Switch of using full Coulomb interaction in \(\varepsilon = 1 - v \chi^0\).

LibrpaSwitch	use_fullcoul_wc
	Switch of using full Coulomb interaction in \(W^c = (\varepsilon^{-1} - 1) v\).

int	n_bands_chi0
	Maximal number of bands for computing response function.

int	n_bands_sigc
	Maximal number of bands for computing correlation self-energy.

double	gf_threshold
	Threshold for real-space Green's function in response function calculation.

LibrpaSwitch	use_scalapack_ecrpa
	Flag to control whether to use ScaLAPACK to compute RPA correlation energy.

LibrpaSwitch	use_shrink_abfs
	Flag to use a compressed auxiliary basis.

LibrpaSwitch	use_shrink_chi
	Flag to compress response function using shrinked basis.

int	n_params_anacon
	Number of parameters for analytic continuation.

LibrpaSwitch	use_scalapack_gw_wc
	Flag of using ScaLAPACK for computing Wc from chi0.

LibrpaSwitch	use_cholesky_gw_wc
	Flag of using cholesky factorization for computing Wc from chi0.

LibrpaSwitch	replace_w_head
	Flag of replacing head of screened interaction by macroscopic dielectric function.

int	option_dielect_func
	Option of computing dielectric function on imaginary axis.

LibrpaSwitch	use_2d_dielectric
	Switch of using 2D dielectric function.

LibrpaSwitch	load_sigc_from_file
	Flag of loading correlation self-energy matrix (real-space, imaginary frequency) from file.

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_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_g0w0_threshold_C
	Threshold of real-space LRI triple coefficients to compute GW correlation self-energy using LibRI.

double	libri_g0w0_threshold_G
	Threshold of real-space Green's function to compute GW correlation self-energy using LibRI.

double	libri_g0w0_threshold_Wc
	Threshold of correlation screened Coulomb matrix to compute GW correlation self-energy using LibRI.

LibrpaSwitch	output_gw_sigc_mat
	Output correlation self-energy matrix (reciprocal space, imaginary frequency domain)

LibrpaSwitch	output_gw_sigc_mat_rt
	Output correlation self-energy matrix in NAO (real space, imaginary time domain)

LibrpaSwitch	output_gw_sigc_mat_rf
	Output correlation self-energy matrix in NAO (real space, imaginary frequency domain)

int	option_output_Wc_Rf_mat
	Switch of outputting Wc matrix in Abs (real space, imaginary frequency domain)

Detailed Description

Runtime options structure for LibRPA calculations.

This structure contains all configurable parameters for controlling RPA, exact exchange (EXX), and G0W0 calculations. Initialize with librpa_init_options() and modify as needed before passing to computation functions.

Note: The data layout must match the Fortran binding.

Member Data Documentation

◆ minimax_emax

double LibrpaOptions::minimax_emax

Maximal transition energy when generating minimax grids.

This option is introduced for test of supercell to fix the minimax frequency points

◆ minimax_emin

double LibrpaOptions::minimax_emin

Minimal transition energy when generating minimax grids.

When set negative (the default), the minimal energy is decided by the mean-field input and set to the energy gap. For now, it is suggested to manually set this option for gapless systems.

◆ option_dielect_func

int LibrpaOptions::option_dielect_func

Option of computing dielectric function on imaginary axis.

Available values:

0: use data directly read from input
1: dielectric model fitting from input data
2: cubic-spline interpolation from input data

◆ option_output_Wc_Rf_mat

int LibrpaOptions::option_output_Wc_Rf_mat

Switch of outputting Wc matrix in Abs (real space, imaginary frequency domain)