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https://github.com/TREX-CoE/Sherman-Morrison.git
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Cosmetics
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43b996dad9
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@ -60,9 +60,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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double *u = new double[nupdates * dim];
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double *u = new double[nupdates * dim];
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/* Test */
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/* Test */
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#ifdef DEBUG2
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#ifdef DEBUG2
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showMatrix(slater_inverse, dim, "OLD Inverse");
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showMatrix(slater_inverse, dim, "OLD Inverse");
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#endif
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#endif
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// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
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// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
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for (j = 0; j < nupdates; j++) {
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for (j = 0; j < nupdates; j++) {
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@ -74,18 +74,15 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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}
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}
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}
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}
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#ifdef DEBUG2
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#ifdef DEBUG2
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showMatrix(slater_matrix, dim, "OLD Slater");
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showMatrix(slater_matrix, dim, "OLD Slater");
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#endif
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#ifdef DEBUG2
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showMatrix(u, dim, "Updates");
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showMatrix(u, dim, "Updates");
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#endif
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#endif
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#ifdef PERF
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#ifdef PERF
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "# of reps. = " << repetition_number << std::endl;
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std::cerr << "# of reps. = " << repetition_number << std::endl;
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#endif
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#endif // DEBUG1
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double *slater_inverse_nonpersistent = new double[dim * dim];
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double *slater_inverse_nonpersistent = new double[dim * dim];
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if (version == "sm1") {
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if (version == "sm1") {
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for (unsigned int i = 0; i < repetition_number; i++) {
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for (unsigned int i = 0; i < repetition_number; i++) {
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@ -127,20 +124,20 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
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std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
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SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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}
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}
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#ifdef MKL
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#ifdef MKL
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} else if (version == "lapack") {
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} else if (version == "lapack") {
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for (unsigned int i = 0; i < repetition_number; i++) {
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for (unsigned int i = 0; i < repetition_number; i++) {
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std::memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
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std::memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
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inverse(slater_inverse_nonpersistent, dim);
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inverse(slater_inverse_nonpersistent, dim);
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}
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}
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#endif // MKL
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#endif // MKL
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} else {
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} else {
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std::cerr << "Unknown version " << version << std::endl;
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std::cerr << "Unknown version " << version << std::endl;
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exit(1);
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exit(1);
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}
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}
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std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
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std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
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delete[] slater_inverse_nonpersistent;
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delete[] slater_inverse_nonpersistent;
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#else
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#else // No performance measurements repetition
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if (version == "maponia3") {
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if (version == "maponia3") {
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MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
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MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "maponia3s") {
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} else if (version == "maponia3s") {
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@ -165,24 +162,21 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
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// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "smwb4") {
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} else if (version == "smwb4") {
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SMWB4(slater_inverse, dim, nupdates, u, col_update_index);
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SMWB4(slater_inverse, dim, nupdates, u, col_update_index);
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#ifdef MKL
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#ifdef MKL
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} else if (version == "lapack") {
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} else if (version == "lapack") {
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memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
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memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
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inverse(slater_inverse, dim);
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inverse(slater_inverse, dim);
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#endif // MKL
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#endif // MKL
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} else {
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} else {
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std::cerr << "Unknown version " << version << std::endl;
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std::cerr << "Unknown version " << version << std::endl;
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exit(1);
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exit(1);
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}
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}
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#endif // PERF
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#endif // PERF
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#ifdef DEBUG2
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#ifdef DEBUG2
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showMatrix(slater_matrix, dim, "NEW Slater");
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showMatrix(slater_matrix, dim, "NEW Slater");
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#endif
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#ifdef DEBUG2
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showMatrix(slater_inverse, dim, "NEW Inverse");
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showMatrix(slater_inverse, dim, "NEW Inverse");
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#endif
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#endif
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double *res = new double[dim * dim]{0};
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double *res = new double[dim * dim]{0};
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matMul(slater_matrix, slater_inverse, res, dim);
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matMul(slater_matrix, slater_inverse, res, dim);
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@ -195,9 +189,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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<< res2 << std::endl;
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<< res2 << std::endl;
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#endif
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#endif
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#ifdef DEBUG2
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#ifdef DEBUG2
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showMatrix(res, dim, "Result");
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showMatrix(res, dim, "Result");
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#endif
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#endif
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delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
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delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
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@ -205,7 +199,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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}
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}
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int main(int argc, char **argv) {
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int main(int argc, char **argv) {
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#ifdef PERF
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#ifdef PERF
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if (argc != 5) {
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if (argc != 5) {
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr
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std::cerr
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@ -213,7 +207,7 @@ int main(int argc, char **argv) {
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<< std::endl;
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<< std::endl;
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return 1;
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return 1;
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}
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}
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#else
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#else
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if (argc != 4) {
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if (argc != 4) {
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr
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std::cerr
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@ -221,7 +215,7 @@ int main(int argc, char **argv) {
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<< std::endl;
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<< std::endl;
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return 1;
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return 1;
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}
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}
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#endif
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#endif
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std::string version(argv[1]);
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std::string version(argv[1]);
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std::string cyclefile_name(argv[2]);
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std::string cyclefile_name(argv[2]);
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std::ifstream cyclefile(cyclefile_name);
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std::ifstream cyclefile(cyclefile_name);
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@ -231,9 +225,9 @@ int main(int argc, char **argv) {
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double tolerance = std::stod(argv[3]);
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double tolerance = std::stod(argv[3]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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#ifdef PERF
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#ifdef PERF
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repetition_number = std::stoi(argv[4]);
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repetition_number = std::stoi(argv[4]);
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#endif
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#endif
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bool ok;
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bool ok;
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for (auto & cycle : cycles) {
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for (auto & cycle : cycles) {
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