Options Class Reference

Options Class Reference#

LibRPA: librpa::Options Class Reference

LibRPA

C++ wrapper for runtime options. More...

#include <librpa.hpp>

Inheritance diagram for librpa::Options:

[legend]

Collaboration diagram for librpa::Options:

[legend]

Public Member Functions
	Options ()
	Construct with default options.

void	set_output_dir (const char *output_dir)
	Set output directory.

void	set_restart_from_dir (const char *restart_from_dir)
	Set directory to read restart checkpoint files from.

Additional Inherited Members
Public Attributes inherited from LibrpaOptions
char	output_dir [LIBRPA_MAX_STRLEN]

char	restart_from_dir [LIBRPA_MAX_STRLEN]

LibrpaParallelRouting	parallel_routing
	Scheme of parallelization.

double	vq_threshold

LibrpaSwitch	use_kpara_scf_eigvec

LibrpaTimeFreqGrid	tfgrids_type
	Type of time/frequency grids.

int	nfreq

double	tfgrids_freq_min

double	tfgrids_freq_interval

double	tfgrids_freq_max

double	tfgrids_time_min

double	tfgrids_time_interval

double	minimax_emin
	Minimal transition energy when generating minimax grids.

double	minimax_emax
	Maximal transition energy when generating minimax grids.

double	minimax_regulation

LibrpaSwitch	use_fullcoul_exx

LibrpaSwitch	use_fullcoul_eps

LibrpaSwitch	use_fullcoul_wc

LibrpaSwitch	use_symmetry_exx

LibrpaSwitch	use_symmetry_gw

LibrpaSwitch	use_symmetry_rpa

LibrpaSwitch	output_abacus_gw_gf

int	n_bands_chi0

int	n_bands_sigc

int	option_bvk_remap
	BvK remapping convention for band interpolation.

double	gf_threshold

int	libri_chi0_collect_s0_chunk

long long	libri_chi0_collect_max_bytes

LibrpaSwitch	use_scalapack_ecrpa

LibrpaSwitch	use_shrink_abfs

LibrpaSwitch	use_shrink_chi

int	n_params_anacon

int	n_params_anacon_resample

LibrpaTimeFreqGrid	anacon_tfgrids_type
	Type of optional frequency grid used for GW analytic continuation.

int	anacon_nfreq
	Number of points in the optional GW analytic-continuation frequency grid.

int	option_qpe_solver
	Quasi-particle equation solver option.

double	qpe_solver_thres

int	qpe_solver_n_iter_max

double	qpe_solver_damp_factor

LibrpaSwitch	use_qpe_adaptive_damp

LibrpaSwitch	use_qpe_legacy_update

LibrpaSwitch	override_qpe_solver_nan

LibrpaSwitch	use_hedin_shift

int	istate_ref_hedin_shift

double	sf_gf_omega_shift

double	sf_sigc_omega_shift

LibrpaSwitch	use_scalapack_gw_wc

LibrpaSwitch	use_cholesky_gw_wc

LibrpaSwitch	use_gpu_replace_scalapack

LibrpaSwitch	use_elpa_sqrt_coulomb

LibrpaSwitch	replace_w_head

int	option_dielect_func
	Option of computing dielectric function on imaginary axis.

LibrpaSwitch	use_2d_dielectric

int	rpa_headwing_body_start

LibrpaSwitch	read_sigc_mat_rf

char	rpa_headwing_mode [LIBRPA_MAX_STRLEN]

double	sqrt_coulomb_threshold

double	libri_chi0_threshold_C

double	libri_chi0_threshold_G

double	libri_exx_threshold_C

double	libri_exx_threshold_D

double	libri_exx_threshold_V

double	libri_g0w0_threshold_C

double	libri_g0w0_threshold_G

double	libri_g0w0_threshold_Wc

LibrpaSwitch	output_gw_sigc_ks_kf

LibrpaSwitch	output_gw_sigc_ks_mat_kf

LibrpaSwitch	output_exx_ks_mat_k

LibrpaSwitch	output_exx_mat_k

int	istate_output_mat_start

int	istate_output_mat_end

LibrpaSwitch	output_gw_sigc_mat_kf

LibrpaSwitch	output_gw_sigc_mat_rt

LibrpaSwitch	output_gw_sigc_mat_rf

LibrpaSwitch	output_wc_rf

LibrpaSwitch	output_wc_rf_atom_pair

int	ifreq_output_wc_start

int	ifreq_output_wc_end

Detailed Description

C++ wrapper for runtime options.

Provides a convenient C++ interface to LibrpaOptions with constructor initialization and setter methods.

Note: Straightforward inheritance. DO NOT add extra member variables here, which will break the inherited data layout. New control options should be put under the LibrpaOptions C structure.

Member Function Documentation

◆ set_output_dir()

void librpa::Options::set_output_dir ( const char * output_dir )

inline

Set output directory.

Parameters

[in] output_dir Path for output data files.

Here is the call graph for this function:

◆ set_restart_from_dir()

void librpa::Options::set_restart_from_dir ( const char * restart_from_dir )

inline

Set directory to read restart checkpoint files from.

Parameters

[in] restart_from_dir Path containing restart checkpoint files.