Sherman-Morrison/tests/vfc_test_h5.cpp

// 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 <hdf5/serial/H5Cpp.h>
#include <hdf5/serial/hdf5.h>

#include <fstream>
#include <sstream>
#include <vector>

#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<int> 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<int> 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 DEBUG2
  showMatrix(slater_matrix, dim, "OLD Slater");
#endif

#ifdef DEBUG2
  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 DEBUG2
  showMatrix(slater_matrix, dim, "NEW Slater");
#endif

#ifdef DEBUG2
  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 DEBUG2
  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 <path to cycles file>" << std::endl;
    return 1;
  }
  std::vector<int> 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<std::string> 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;
}