// 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 "SM_MaponiA3.hpp" #include "SM_Standard.hpp" #include "SM_Helpers.hpp" #include "vfc_probe.h" using namespace H5; // #define DEBUG const H5std_string FILE_NAME( "datasets/ci_dataset.hdf5" ); double residual_max(double * A, unsigned int Dim) { double max = 0.0; for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { double delta = (A[i * Dim + j] - (i == j)); delta = abs(delta); if (delta > max) max = delta; } } return max; } double residual2(double * A, unsigned int Dim) { double res = 0.0; for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { double delta = (A[i * Dim + j] - (i == j)); res += delta*delta; } } return res; } 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 { 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 res_max = residual_max(res, dim); double res2 = residual2(res, dim); #ifdef DEBUG showMatrix(res, dim, "Result"); #endif vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0], res_max); 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 != 3) { std::cerr << "Execute from within '/'" << std::endl; std::cerr << "usage: test_h5 " << std::endl; return 1; } std::string version(argv[1]); std::vector cycles_list = get_cycles_list(argv[2]); H5File file(FILE_NAME, H5F_ACC_RDONLY); vfc_probes probes = vfc_init_probes(); probes = vfc_init_probes(); bool ok; for (int i = 0; i < cycles_list.size(); i++) { 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; }