file_reader.hpp Source File

file_reader.hpp Source File#

LibRPA: file_reader.hpp Source File
LibRPA
include
#pragma once
 
// Public API headers
#include "librpa.hpp"
 
// Internal data types exposed by this C++ interface
#include "../src/api/dataset.h"
#include "../src/core/coulmat.h"
#include "../src/math/lapack_connector.h"
#include "../src/math/scalapack_connector.h"
 
// Standard headers
#include <memory>
#include <string>
 
namespace librpa
{
struct FileReaderOptions
{
    std::string input_dir;               
    double cs_threshold = 1.0e-12;       
    double coulomb_threshold = 1.0e-12;  
    bool read_ri = true;                 
    bool read_band_data = true;          
 
    // Defaults preserve the original LibBSE input filenames.
    std::string fn_stru = "stru_out";
    std::string fn_bz_sampling = "bz_sampling_out";
    std::string fn_basis = "basis_out";
    std::string fn_basis_wfc = "basis_wfc_out";
    std::string fn_basis_aux = "basis_aux_out";
    std::string fn_eigocc_scf = "band_out";
    std::string fn_velocity = "velocity_matrix";
    std::string fn_band_kpath_info = "band_kpath_info";
    std::string prefix_eigvecs_scf = "KS_eigenvector";
    std::string prefix_lri_coeff = "Cs_data";
    std::string prefix_lri_coeff_shrink = "Cs_shrinked_data";
    std::string prefix_coul_cut = "coulomb_unshrinked_cut";
};
std::shared_ptr<librpa_int::Dataset> read_dataset_from_files(
    MPI_Comm comm, const FileReaderOptions &opts);
 
} // namespace librpa