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https://github.com/TREX-CoE/Sherman-Morrison.git
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225c841a88
* Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.
106 lines
2.5 KiB
C++
106 lines
2.5 KiB
C++
#include <iostream>
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#include <string>
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#include "hdf5/serial/hdf5.h"
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#include "H5Cpp.h"
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#include "../SM_MaponiA3.hpp"
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#include "../Helpers.hpp"
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using namespace H5;
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#define DEBUG 1
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const H5std_string FILE_NAME( "datasets.small.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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int test_cycle(H5File file, int cycle) {
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/* Read the data */
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std::string group = "cycle_" + std::to_string(cycle);
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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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/* Test */
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "Slater");
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#endif
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "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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slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
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}
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}
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MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "Slater");
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#endif
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "Inverse");
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#endif
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double * res = matMul2(slater_matrix, slater_inverse, dim);
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bool ok = is_identity(res, dim, 1.0e-8);
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#ifdef DEBUG
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showMatrix(res, dim, "Result");
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#endif
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delete [] res, updates, 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 != 2) {
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std::cerr << "usage: ./test <cycle>" << std::endl;
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return 1;
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}
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int cycle = std::stoi(argv[1]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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bool ok = test_cycle(file, cycle);
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if (ok) {
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std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
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}
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else {
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std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
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}
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return ok;
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}
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