librpa_options.h Source File

librpa_options.h Source File#

LibRPA: librpa_options.h Source File
LibRPA
include
#pragma once
 
#include "librpa_enums.h"
 
// C APIs
#ifdef __cplusplus
extern "C" {
#endif
#define LIBRPA_MAX_STRLEN 200
 
// NOTE: in case the data layout of LibrpaOptions is changed,
// its Fortran binding should be adapted accordingly.
typedef struct
{
    /* ============================================================================= */
    /* Common runtime control */
    char output_dir[LIBRPA_MAX_STRLEN];
    char restart_from_dir[LIBRPA_MAX_STRLEN];
    LibrpaParallelRouting parallel_routing;
    double vq_threshold;
    LibrpaSwitch use_kpara_scf_eigvec;
    LibrpaTimeFreqGrid tfgrids_type;
    int nfreq;
 
    /* ============================================================================= */
    /* Parameters for time and freqeuncy grids.
     * Different grid types will use none/part/all of the parameters. */
    double tfgrids_freq_min;
    double tfgrids_freq_interval;
    double tfgrids_freq_max;
    double tfgrids_time_min;
    double tfgrids_time_interval;
    double minimax_emin;
    double minimax_emax;
    double minimax_regulation;
 
    /* ============================================================================= */
    /* Coulomb matrices usage */
    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;
 
    /* ============================================================================= */
    /* Sum of states */
    int n_bands_chi0;
    int n_bands_sigc;
    int option_bvk_remap;
 
    /* ============================================================================= */
    /* RPA specific */
    double gf_threshold;
    int libri_chi0_collect_s0_chunk;
    long long libri_chi0_collect_max_bytes;
    LibrpaSwitch use_scalapack_ecrpa;
 
    /* ============================================================================= */
    /* ABF compression */
    LibrpaSwitch use_shrink_abfs;
    LibrpaSwitch use_shrink_chi;
 
    /* ============================================================================= */
    /* GW specific */
    int n_params_anacon;
    int n_params_anacon_resample;
    LibrpaTimeFreqGrid anacon_tfgrids_type;
    int anacon_nfreq;
    int option_qpe_solver;
    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;
    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;
 
    /* ============================================================================= */
    /* LibRI related */
    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;
 
    /* Output controls */
    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;
 
} LibrpaOptions;
void librpa_init_options(LibrpaOptions *opts);
void librpa_set_output_dir(LibrpaOptions *opts, const char *output_dir);
void librpa_set_restart_from_dir(LibrpaOptions *opts, const char *restart_from_dir);
 
#ifdef __cplusplus
}
#endif