Sherman-Morrison/tests/fnu_test_h5.cpp
2021-09-21 14:20:41 +02:00

254 lines
8.1 KiB
C++

#include "hdf5/serial/H5Cpp.h"
#include "hdf5/serial/hdf5.h"
#include "Helpers.hpp"
#include "SMWB.hpp"
#include "SM_Maponi.hpp"
#include "SM_Standard.hpp"
#include "Woodbury.hpp"
#include <fstream>
#include <vector>
#define PERF
#define STATUS
// #define RESIDUAL
#ifdef PERF
unsigned int repetition_number;
#endif
using namespace H5;
// #define DEBUG
const H5std_string FILE_NAME("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();
}
int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
/* Read the data */
std::string group = "cycle_" + std::to_string(cycle);
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);
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];
const double breakdown = 1e-3;
/* Test */
#ifdef DEBUG2
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 DEBUG2
showMatrix(slater_matrix, dim, "OLD Slater");
showMatrix(u, dim, "Updates");
#endif
#ifdef PERF
#ifdef DEBUG1
std::cerr << "# of reps. = " << repetition_number << std::endl;
#endif // DEBUG1
double *slater_inverse_nonpersistent = new double[dim * dim];
if (version == "sm1") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
} else if (version == "sm2") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
SM2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
} else if (version == "sm3") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
SM3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
} else if (version == "sm4") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
SM4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
} else if (version == "wb2") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
WB2(slater_inverse_nonpersistent, dim, u, col_update_index, breakdown);
}
} else if (version == "wb3") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
WB3(slater_inverse_nonpersistent, dim, u, col_update_index, breakdown);
}
} else if (version == "wb2s") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
WB2s(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
} else if (version == "wb32s") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
WB32s(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index, breakdown);
}
#ifdef MKL
} else if (version == "lapack") {
for (unsigned int i = 0; i < repetition_number; i++) {
std::memcpy(slater_inverse_nonpersistent, slater_matrix,
dim * dim * sizeof(double));
inverse(slater_inverse_nonpersistent, dim);
}
#endif // MKL
} else {
std::cerr << "Unknown version " << version << std::endl;
exit(1);
}
std::memcpy(slater_inverse, slater_inverse_nonpersistent,
dim * dim * sizeof(double));
delete[] slater_inverse_nonpersistent;
#else // No performance measurements repetition
if (version == "maponia3") {
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "maponia3s") {
MaponiA3S(slater_inverse, dim, nupdates, u, col_update_index, breakdown;
} else if (version == "sm1") {
SM1(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "sm2") {
SM2(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "sm3") {
SM3(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "sm4") {
SM4(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "wb2") {
WB2(slater_inverse, dim, u, col_update_index, breakdown);
} else if (version == "wb3") {
WB3(slater_inverse, dim, u, col_update_index, breakdown);
} else if (version == "wb2s") {
WB2s(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
} else if (version == "wb32s") {
WB32s(slater_inverse, dim, nupdates, u, col_update_index, breakdown);
#ifdef MKL
} else if (version == "lapack") {
memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
inverse(slater_inverse, dim);
#endif // MKL
} else {
std::cerr << "Unknown version " << version << std::endl;
exit(1);
}
#endif // PERF
#ifdef DEBUG2
showMatrix(slater_matrix, dim, "NEW Slater");
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, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(res, dim);
#ifdef RESIDUAL
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
<< res2 << std::endl;
#endif
#ifdef DEBUG2
showMatrix(res, dim, "Result");
#endif
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
return ok;
}
int main(int argc, char **argv) {
#ifdef PERF
if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr
<< "usage: fnu_test_h5 <version> <cycle file> <tolerance> <number of reps.>"
<< std::endl;
return 1;
}
#else
if (argc != 4) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: fnu_test_h5 <version> <cycle file> <tolerance>"
<< std::endl;
return 1;
}
#endif
std::string version(argv[1]);
std::string cyclefile_name(argv[2]);
std::ifstream cyclefile(cyclefile_name);
std::vector<int> cycles;
unsigned int cycle;
while (cyclefile >> cycle)
cycles.push_back(cycle);
double tolerance = std::stod(argv[3]);
H5File file(FILE_NAME, H5F_ACC_RDONLY);
#ifdef PERF
repetition_number = std::stoi(argv[4]);
#endif
bool ok;
for (auto &cycle : cycles) {
ok = test_cycle(file, cycle, version, tolerance);
#ifdef STATUS
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
} else {
std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
}
#endif
}
return ok;
}