Sherman-Morrison/tests/test_h5.cpp

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#include "hdf5/serial/H5Cpp.h"
#include "hdf5/serial/hdf5.h"
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#include "Helpers.hpp"
#include "SM_Maponi.hpp"
#include "SM_Standard.hpp"
#include "SMWB.hpp"
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using namespace H5;
// #define DEBUG
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const H5std_string FILE_NAME("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);
ds.read(data, PredType::STD_U32LE);
ds.close();
}
void read_double(H5File file, std::string key, double *data) {
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DataSet ds = file.openDataSet(key);
ds.read(data, PredType::IEEE_F64LE);
ds.close();
}
int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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/* Read the data */
std::string group = "cycle_" + std::to_string(cycle);
unsigned int dim, nupdates, col, i, j;
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read_int(file, group + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates);
double *slater_matrix = new double[dim * dim];
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read_double(file, group + "/slater_matrix", slater_matrix);
double *slater_inverse = new double[dim * dim];
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read_double(file, group + "/slater_inverse", slater_inverse);
unsigned int *col_update_index = new unsigned int[nupdates];
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read_int(file, group + "/col_update_index", col_update_index);
double *updates = new double[nupdates * dim];
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read_double(file, group + "/updates", updates);
double *u = new double[nupdates * dim];
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/* Test */
#ifdef DEBUG
showMatrix(slater_inverse, dim, "OLD Inverse");
#endif
// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
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];
}
}
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
showMatrix(u, dim, "Updates");
#endif
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if (version == "maponia3") {
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "maponia3s") {
MaponiA3S(slater_inverse, dim, nupdates, u, col_update_index);
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} 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 if (version == "smwb1") {
SMWB1(slater_inverse, dim, nupdates, u, col_update_index);
#ifdef MKL
} else if (version == "lapack") {
memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
inverse(slater_inverse, dim);
#endif
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} else {
std::cerr << "Unknown version " << version << std::endl;
exit(1);
}
#ifdef DEBUG
showMatrix(slater_matrix, dim, "NEW Slater");
#endif
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#ifdef DEBUG
showMatrix(slater_inverse, dim, "NEW Inverse");
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#endif
double *res = new double[dim * dim]{0};
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matMul(slater_matrix, slater_inverse, res, dim);
bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(res, dim);
// double det;
// double **tmp = new double *[dim];
// for (int i = 0; i < dim; i++) {
// tmp[i] = new double[dim];
// for (int j = 0; j < dim; j++) {
// tmp[i][j] = res[i * dim + j];
// }
// }
// det = determinant(tmp, dim);
// delete[] tmp;
// std::cout << "Residual = " << version << " " << cycle << " " << res_max <<
// " "
// << res2 << " " << det << std::endl;
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
<< res2 << std::endl;
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#ifdef DEBUG
showMatrix(res, dim, "Result");
#endif
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
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return ok;
}
int main(int argc, char **argv) {
if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr
<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"
<< std::endl;
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return 1;
}
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std::string version(argv[1]);
int start_cycle = std::stoi(argv[2]);
int stop_cycle = std::stoi(argv[3]);
double tolerance = std::stod(argv[4]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
bool ok;
for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
ok = test_cycle(file, cycle, version, tolerance);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
} else {
std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
}
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}
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return ok;
}