librpa.h

Go to the documentation of this file.

 
#pragma once
#include <mpi.h>
 
#ifdef __cplusplus
extern "C" {
#endif
 
/*
 * The struct should have essentially the same members as the Params C++ struct in params.h.
 * However, not all members are implemented here, because some parameters are used to control
 * how to read the file, i.e. for the driver. They are not relevant in API calls.
 *
 * A better solution is to move these parameters to other place.
 */
struct LibRPAParams
{
    // *** char array types ***
    char output_file[100];
 
    char output_dir[100];
 
    char parallel_routing[20];
 
    char tfgrids_type[20];
 
    char DFT_software[20];
 
    // *** integer types ***
    int nfreq;
 
    // *** integer types, but correspondent to bool in Params ***
    int debug;
 
    int use_scalapack_ecrpa;
 
    // *** double types ***
    double gf_R_threshold;
 
    double cs_threshold;
 
    double vq_threshold;
 
    double sqrt_coulomb_threshold;
 
    double libri_chi0_threshold_C;
 
    double libri_chi0_threshold_G;
 
    double libri_exx_threshold_CSM;
 
    double libri_exx_threshold_C;
 
    double libri_exx_threshold_D;
 
    double libri_exx_threshold_V;
 
    double libri_gw_threshold_C;
 
    double libri_gw_threshold_G;
 
    double libri_gw_threshold_W;
};
 
void initialize_librpa_environment(
        MPI_Comm comm_global_in, int is_fortran_comm,
        int redirect_stdout, const char *output_filename);
 
void finalize_librpa_environment();
 
void set_dimension(int nspins, int nkpts, int nstates, int nbasis, int natoms);
 
void set_wg_ekb_efermi(int nspins, int nkpts, int nstates, double* wg, double* ekb, double efermi);
 
void set_ao_basis_wfc(int ispin, int ik, double* wfc_real, double* wfc_imag);
 
void set_latvec_and_G(double lat_mat[9], double G_mat[9]);
 
void set_kgrids_kvec_tot(int nk1, int nk2, int nk3, double* kvecs);
 
void set_ibz2bz_index_and_weight(const int nk_irk, const int* ibz2bz_index, const double* wk_irk);
 
void set_ao_basis_aux(int I, int J, int nbasis_i, int nbasis_j, int naux_mu, int* R, double* Cs_in, int insert_index_only);
 
void set_aux_bare_coulomb_k_atom_pair(int ik, int I, int J, int naux_mu, int naux_nu, double* Vq_real_in, double* Vq_imag_in);
 
void set_aux_cut_coulomb_k_atom_pair(int ik, int I, int J, int naux_mu, int naux_nu, double* Vq_real_in, double* Vq_imag_in);
 
void set_aux_bare_coulomb_k_2D_block(int ik, int max_naux, int mu_begin, int mu_end, int nu_begin, int nu_end, double* Vq_real_in, double* Vq_imag_in);
 
void set_aux_cut_coulomb_k_2D_block(int ik, int max_naux, int mu_begin, int mu_end, int nu_begin, int nu_end, double* Vq_real_in, double* Vq_imag_in);
 
void set_librpa_params(LibRPAParams *params);
 
void get_default_librpa_params(LibRPAParams *params);
 
void get_frequency_grids(int ngrid, double *freqeuncy_grids);
 
void run_librpa_main();
 
void get_rpa_correlation_energy(double *rpa_corr, double *rpa_corr_irk_contrib);
 
void compute_exx_orbital_energy(int i_state_low, int i_state_high,
                                int n_kpoints_task, const int *i_kpoints_task,
                                double *exx);
 
// /*
//  * @brief compute the screened Coulomb matrix in auxiliary basis representation
//  */
// void compute_screened_coulomb_abf(double _Complex *screened_coul);
 
// void compute_gw_quasiparticle_energy_kgrid(int n_qp_state_low, int n_qp_state_high, const double *vxc, double _Complex *screened_coul);
 
#ifdef __cplusplus
}
#endif