mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
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179 lines
5.1 KiB
C++
179 lines
5.1 KiB
C++
// This files is almost the same as test_h5.cpp, with the difference that it
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// dumps Verificarlo probes for vfc_ci integration, and that it reads a list of
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// cycles in a CSV file, instead of accepting a start and an end cycle (which
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// makes it easier to select the exact cycles we are interested in with vfc_ci).
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#include <hdf5/serial/H5Cpp.h>
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#include <hdf5/serial/hdf5.h>
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#include <fstream>
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#include <sstream>
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#include <vector>
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#include "Helpers.hpp"
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#include "SM_Maponi.hpp"
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#include "SM_Standard.hpp"
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#include "vfc_probe.h"
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using namespace H5;
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// #define DEBUG
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const H5std_string FILE_NAME("datasets/ci_dataset.hdf5");
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void read_int(H5File file, std::string key, unsigned int *data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::STD_U32LE);
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ds.close();
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}
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void read_double(H5File file, std::string key, double *data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::IEEE_F64LE);
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ds.close();
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}
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/* Return a vector containing all cycles to execute by reading a data file */
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std::vector<int> get_cycles_list(std::string path) {
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std::ifstream file_stream(path);
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std::stringstream string_stream;
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string_stream << file_stream.rdbuf();
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std::string cycle_str;
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std::vector<int> cycles_list = {};
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while (string_stream >> cycle_str) {
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cycles_list.push_back(std::stoi(cycle_str));
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}
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return cycles_list;
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}
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int test_cycle(H5File file, int cycle, std::string version,
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vfc_probes *probes) {
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/* Read the data */
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std::string group = "cycle_" + std::to_string(cycle);
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// This will result in the same string as group but with the cycle number
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// being zero-padded. This is used when calling vfc_put_probe later on.
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std::string zero_padded_group = std::to_string(cycle);
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zero_padded_group = "cycle_" +
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std::string(5 - zero_padded_group.length(), '0') +
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zero_padded_group;
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try {
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file.openGroup(group);
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} catch (H5::Exception &e) {
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std::cerr << "group " << group << "not found" << std::endl;
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return 0;
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}
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unsigned int dim, nupdates, col, i, j;
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read_int(file, group + "/slater_matrix_dim", &dim);
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read_int(file, group + "/nupdates", &nupdates);
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double *slater_matrix = new double[dim * dim];
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read_double(file, group + "/slater_matrix", slater_matrix);
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double *slater_inverse = new double[dim * dim];
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read_double(file, group + "/slater_inverse", slater_inverse);
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// slater_inverse = transpose(slater_inverse, dim);
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unsigned int *col_update_index = new unsigned int[nupdates];
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read_int(file, group + "/col_update_index", col_update_index);
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double *updates = new double[nupdates * dim];
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read_double(file, group + "/updates", updates);
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double *u = new double[nupdates * dim];
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/* Test */
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "OLD Slater");
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#endif
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "OLD Inverse");
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#endif
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for (j = 0; j < nupdates; j++) {
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for (i = 0; i < dim; i++) {
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col = col_update_index[j];
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u[i + j * dim] =
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updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
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slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
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}
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}
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if (version == "maponia3") {
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MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm1") {
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SM1(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm2") {
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SM2(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm3") {
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SM3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm4") {
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SM4(slater_inverse, dim, nupdates, u, col_update_index);
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} else {
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std::cerr << "Unknown version " << version << std::endl;
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exit(1);
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}
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "NEW Slater");
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#endif
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "NEW Inverse");
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#endif
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double *res = new double[dim * dim]{0};
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matMul(slater_matrix, slater_inverse, res, dim);
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bool ok = is_identity(res, dim, 1e-3);
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double res2 = residual2(res, dim);
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double frob2 = norm_frobenius2(res, dim);
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#ifdef DEBUG
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showMatrix(res, dim, "Result");
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#endif
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vfc_put_probe(probes, &(zero_padded_group)[0], &("frob2_" + version)[0],
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frob2);
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vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2);
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delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
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return ok;
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}
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int main(int argc, char **argv) {
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if (argc != 3) {
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std::cerr << "Execute from within '/'" << std::endl;
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std::cerr << "usage: test_h5 <version> <path to cycles file>" << std::endl;
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return 1;
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}
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std::string version(argv[1]);
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std::vector<int> cycles_list = get_cycles_list(argv[2]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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vfc_probes probes = vfc_init_probes();
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probes = vfc_init_probes();
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bool ok;
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for (int i = 0; i < cycles_list.size(); i++) {
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ok = test_cycle(file, cycles_list[i], version, &probes);
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if (ok) {
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std::cout << "ok -- cycle " << std::to_string(i) << std::endl;
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} else {
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std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
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}
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}
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vfc_dump_probes(&probes);
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return ok;
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}
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