// This files is almost the same as test_h5.cpp, with the difference that it // dumps Verificarlo probes for vfc_ci integration, and that it reads a list of // cycles in a CSV file, instead of accepting a start and an end cycle (which // makes it easier to select the exact cycles we are interested in with vfc_ci). #include #include #include #include #include #include "Helpers.hpp" #include "SM_Maponi.hpp" #include "SM_Standard.hpp" #include "vfc_probe.h" using namespace H5; // #define DEBUG const H5std_string FILE_NAME("datasets/ci_dataset.hdf5"); void read_int(H5File file, std::string key, unsigned int *data) { DataSet ds = file.openDataSet(key); ds.read(data, PredType::STD_U32LE); ds.close(); } void read_double(H5File file, std::string key, double *data) { DataSet ds = file.openDataSet(key); ds.read(data, PredType::IEEE_F64LE); ds.close(); } /* Return a vector containing all cycles to execute by reading a data file */ std::vector get_cycles_list(std::string path) { std::ifstream file_stream(path); std::stringstream string_stream; string_stream << file_stream.rdbuf(); std::string cycle_str; std::vector cycles_list = {}; while (string_stream >> cycle_str) { cycles_list.push_back(std::stoi(cycle_str)); } return cycles_list; } int test_cycle(H5File file, int cycle, std::string version, vfc_probes *probes) { /* Read the data */ std::string group = "cycle_" + std::to_string(cycle); // This will result in the same string as group but with the cycle number // being zero-padded. This is used when calling vfc_put_probe later on. std::string zero_padded_group = std::to_string(cycle); zero_padded_group = "cycle_" + std::string(5 - zero_padded_group.length(), '0') + zero_padded_group; try { file.openGroup(group); } catch (H5::Exception &e) { std::cerr << "group " << group << "not found" << std::endl; return 0; } unsigned int dim, nupdates, col, i, j; read_int(file, group + "/slater_matrix_dim", &dim); read_int(file, group + "/nupdates", &nupdates); double *slater_matrix = new double[dim * dim]; read_double(file, group + "/slater_matrix", slater_matrix); double *slater_inverse = new double[dim * dim]; read_double(file, group + "/slater_inverse", slater_inverse); // slater_inverse = transpose(slater_inverse, dim); unsigned int *col_update_index = new unsigned int[nupdates]; read_int(file, group + "/col_update_index", col_update_index); double *updates = new double[nupdates * dim]; read_double(file, group + "/updates", updates); double *u = new double[nupdates * dim]; /* Test */ #ifdef DEBUG showMatrix(slater_matrix, dim, "OLD Slater"); #endif #ifdef DEBUG showMatrix(slater_inverse, dim, "OLD Inverse"); #endif for (j = 0; j < nupdates; j++) { for (i = 0; i < dim; i++) { col = col_update_index[j]; u[i + j * dim] = updates[i + j * dim] - slater_matrix[i * dim + (col - 1)]; slater_matrix[i * dim + (col - 1)] = updates[i + j * dim]; } } if (version == "maponia3") { MaponiA3(slater_inverse, dim, nupdates, u, col_update_index); } else if (version == "sm1") { SM1(slater_inverse, dim, nupdates, u, col_update_index); } else if (version == "sm2") { SM2(slater_inverse, dim, nupdates, u, col_update_index); } else if (version == "sm3") { SM3(slater_inverse, dim, nupdates, u, col_update_index); } else if (version == "sm4") { SM4(slater_inverse, dim, nupdates, u, col_update_index); } else { std::cerr << "Unknown version " << version << std::endl; exit(1); } #ifdef DEBUG showMatrix(slater_matrix, dim, "NEW Slater"); #endif #ifdef DEBUG showMatrix(slater_inverse, dim, "NEW Inverse"); #endif double *res = new double[dim * dim]{0}; matMul(slater_matrix, slater_inverse, res, dim); bool ok = is_identity(res, dim, 1e-3); double res2 = residual2(res, dim); double frob2 = norm_frobenius2(res, dim); #ifdef DEBUG showMatrix(res, dim, "Result"); #endif vfc_put_probe(probes, &(zero_padded_group)[0], &("frob2_" + version)[0], frob2); vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2); delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse; return ok; } int main(int argc, char **argv) { if (argc != 2) { std::cerr << "Execute from within '/'" << std::endl; std::cerr << "usage: vfc_test_h5 " << std::endl; return 1; } std::vector cycles_list = get_cycles_list(argv[1]); H5File file(FILE_NAME, H5F_ACC_RDONLY); vfc_probes probes = vfc_init_probes(); probes = vfc_init_probes(); std::vector versions = {"maponia3", "sm1", "sm2", "sm3", "sm4"}; bool ok; for (int i = 0; i < cycles_list.size(); i++) { for(const auto& version: versions) { ok = test_cycle(file, cycles_list[i], version, &probes); if (ok) { std::cout << "ok -- cycle " << std::to_string(i) << std::endl; } else { std::cerr << "failed -- cycle " << std::to_string(i) << std::endl; } } } vfc_dump_probes(&probes); return ok; }