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https://github.com/TREX-CoE/Sherman-Morrison.git
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109 lines
2.5 KiB
C++
109 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, "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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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, "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 = matMul(slater_matrix, slater_inverse, dim);
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bool ok = is_identity(res, dim, 0.5e-4);
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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,
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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)
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<< std::endl;
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}
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else {
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std::cerr << "failed -- cycle " << std::to_string(cycle)
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<< std::endl;
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}
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return ok;
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}
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