diff --git a/Makefile b/Makefile index e4a1eb8..0506193 100644 --- a/Makefile +++ b/Makefile @@ -2,14 +2,14 @@ ifeq ($(ENV),INTEL) CXX = icpc FC = ifort - ARCH = -xCORE-AVX2 - OPT = -O2 + ARCH = -march=native + OPT = -O3 DEBUG = -g -debug full else ifeq ($(ENV),LLVM) CXX = clang++ FC = flang - ARCH = - OPT = -O0 + ARCH = -march=native + OPT = -O3 DEBUG = -g else ifeq ($(ENV),GNU) CXX = g++ @@ -58,6 +58,7 @@ BIN_DIR := bin EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \ $(BIN_DIR)/test_h5 \ + $(BIN_DIR)/fnu_test_h5 \ $(BIN_DIR)/fMaponiA3_test_3x3_3 \ $(BIN_DIR)/fMaponiA3_test_4x4_2 \ $(BIN_DIR)/QMCChem_dataset_test @@ -111,6 +112,9 @@ $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR) $(H5CXX) $(H5LFLAGS) -o $@ $^ +$(BIN_DIR)/fnu_test_h5: $(OBJ_DIR)/fnu_test_h5.o $(DEPS_CXX) | $(BIN_DIR) + $(H5CXX) $(H5LFLAGS) -o $@ $^ + $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR) $(FC) $(LFLAGS) $(FLIBS) -o $@ $^ diff --git a/include/Helpers.hpp b/include/Helpers.hpp index 412263e..c8eb3f8 100644 --- a/include/Helpers.hpp +++ b/include/Helpers.hpp @@ -9,10 +9,10 @@ #endif // #define DEBUG - #ifndef THRESHOLD #define THRESHOLD 1e-3 #endif + double threshold(); void Switch(unsigned int *p, unsigned int l, unsigned int lbar); diff --git a/src/SMWB.cpp b/src/SMWB.cpp index 9915fdf..fe29d34 100644 --- a/src/SMWB.cpp +++ b/src/SMWB.cpp @@ -71,112 +71,6 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double } -// // Sherman-Morrison-Woodbury kernel 2 -// // WB2, WB3, SM3 mixing scheme -// void SMWB2(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -// #ifdef DEBUG2 -// std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl; -// #endif - -// unsigned int n_of_3blocks = N_updates / 3; -// unsigned int remainder = N_updates % 3; -// unsigned int length_3block = 3 * Dim; -// unsigned int length_2block = 2 * Dim; -// unsigned int length_1block = 1 * Dim; - -// #ifdef DEBUG2 -// showMatrix2(Updates_index, 1, N_updates, "Updates_index"); -// showMatrix2(Updates, N_updates, Dim, "Updates"); -// #endif - -// // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel -// if (n_of_3blocks > 0) { -// for (unsigned int i = 0; i < n_of_3blocks; i++) { -// double *Updates_3block = &Updates[i * length_3block]; -// unsigned int *Updates_index_3block = &Updates_index[i * 3]; -// bool ok; -// ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block); -// if (!ok) { // Send the entire block to SM3 -// #ifdef DEBUG2 -// std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM3" << std::endl; -// showMatrix2(Updates_3block, 3, Dim, "Updates_3block"); -// showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block"); -// #endif -// SM3(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block); -// } -// } -// } - -// if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel -// double *Updates_2block = &Updates[n_of_3blocks * length_3block]; -// unsigned int *Updates_index_2block = &Updates_index[3 * n_of_3blocks]; -// bool ok; -// ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block); -// if (!ok) { // Send the entire block to SM3 -// std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM3" << std::endl; -// SM3(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block); -// } -// } else if (remainder == 1) { // Apply last remaining update with SM3 -// double *Updates_1block = &Updates[n_of_3blocks * length_3block]; -// unsigned int *Updates_index_1block = &Updates_index[3 * n_of_3blocks]; -// SM3(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block); -// } else { // remainder == 0 -// // Nothing left to do. -// } -// } - -// // Sherman-Morrison-Woodbury kernel 3 -// // WB2, WB3, SM4 mixing scheme -// void SMWB3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -// std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl; - -// unsigned int n_of_3blocks = N_updates / 3; -// unsigned int remainder = N_updates % 3; -// unsigned int length_3block = 3 * Dim; -// unsigned int length_2block = 2 * Dim; -// unsigned int length_1block = 1 * Dim; - -// #ifdef DEBUG2 -// showMatrix2(Updates_index, 1, N_updates, "Updates_index"); -// showMatrix2(Updates, N_updates, Dim, "Updates"); -// #endif - -// // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel -// if (n_of_3blocks > 0) { -// for (unsigned int i = 0; i < n_of_3blocks; i++) { -// double *Updates_3block = &Updates[i * length_3block]; -// unsigned int *Updates_index_3block = &Updates_index[i * 3]; -// bool ok; -// ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block); -// if (!ok) { // Send the entire block to SM4 -// std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM4" << std::endl; -// #ifdef DEBUG2 -// showMatrix2(Updates_3block, 3, Dim, "Updates_3block"); -// showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block"); -// #endif -// SM4(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block); -// } -// } -// } - -// if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel -// double *Updates_2block = &Updates[n_of_3blocks * length_3block]; -// unsigned int *Updates_index_2block = &Updates_index[3 * n_of_3blocks]; -// bool ok; -// ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block); -// if (!ok) { // Send the entire block to SM4 -// std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM4" << std::endl; -// SM4(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block); -// } -// } else if (remainder == 1) { // Apply last remaining update with SM4 -// double *Updates_1block = &Updates[n_of_3blocks * length_3block]; -// unsigned int *Updates_index_1block = &Updates_index[3 * n_of_3blocks]; -// SM4(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block); -// } else { // remainder == 0 -// // Nothing left to do. -// } -// } - // Sherman-Morrison-Woodbury kernel 4 // WB2, SM2 mixing scheme void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_updates, double *Updates, unsigned int *Updates_index) { @@ -202,7 +96,9 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda bool ok; ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block); if (!ok) { // Send the entire block to SM2 - std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2" << std::endl; + #ifdef DEBUG1 + std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2star" << std::endl; + #endif #ifdef DEBUG2 showMatrix2(Updates_2block, 2, Dim, "Updates_2block"); showMatrix2(Updates_index_2block, 1, 2, "Updates_index_2block"); @@ -233,14 +129,6 @@ void SMWB1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index) { SMWB1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); } -// void SMWB2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, -// double **linUpdates, unsigned int **Updates_index) { -// SMWB2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); -// } -// void SMWB3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, -// double **linUpdates, unsigned int **Updates_index) { -// SMWB3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); -// } void SMWB4_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index) { SMWB4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); diff --git a/src/SM_Maponi.cpp b/src/SM_Maponi.cpp index 19351c1..2348abc 100644 --- a/src/SM_Maponi.cpp +++ b/src/SM_Maponi.cpp @@ -4,8 +4,6 @@ #include "SM_Maponi.hpp" #include "Helpers.hpp" -// #define DEBUG - void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { std::cerr << "Called MaponiA3 with " << N_updates << " updates" << std::endl; @@ -77,8 +75,10 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, std::cerr << std::endl; #endif if (std::fabs(beta) < threshold()) { + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; + #endif } double ibeta = 1.0 / beta; @@ -209,8 +209,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates, std::cerr << std::endl; #endif if (std::fabs(beta) < threshold()) { + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; + #endif for (unsigned int i = 1; i < Dim + 1; i++) { ylk[l][p[l + 1]][i] *= 0.5; later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5; diff --git a/src/SM_Standard.cpp b/src/SM_Standard.cpp index b2a40dd..dc9cc54 100644 --- a/src/SM_Standard.cpp +++ b/src/SM_Standard.cpp @@ -3,14 +3,14 @@ #include "SM_Standard.hpp" #include "Helpers.hpp" -#define DEBUG1 +// #define DEBUG1 // Naïve Sherman Morrison void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Called SM1 with " << N_updates << " updates" << std::endl; -#endif + #endif double C[Dim]; double D[Dim]; @@ -29,8 +29,10 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Denominator double den = 1 + C[Updates_index[l] - 1]; if (std::fabs(den) < threshold()) { + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; + #endif } double iden = 1 / den; @@ -55,9 +57,9 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // http://hdl.handle.net/10919/52966 void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Called SM2 with " << N_updates << " updates" << std::endl; -#endif + #endif double later_updates[Dim * N_updates]; unsigned int later_index[N_updates]; @@ -80,11 +82,11 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Denominator double den = 1 + C[Updates_index[l] - 1]; if (std::fabs(den) < threshold()) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; std::cerr << "Denominator = " << den << std::endl; -#endif + #endif // U_l = U_l / 2 (do the split) for (unsigned int i = 0; i < Dim; i++) { @@ -122,9 +124,9 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // http://hdl.handle.net/10919/52966 void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index, double *later_updates, unsigned int* later_index, unsigned int *later) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Called SM2* with " << N_updates << " updates" << std::endl; -#endif + #endif double C[Dim]; double D[Dim]; @@ -143,11 +145,11 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Denominator double den = 1 + C[Updates_index[l] - 1]; if (std::fabs(den) < threshold()) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; std::cerr << "Denominator = " << den << std::endl; -#endif + #endif // U_l = U_l / 2 (do the split) for (unsigned int i = 0; i < Dim; i++) { @@ -181,9 +183,9 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Sherman Morrison, leaving zero denominators for later void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Called SM3 with " << N_updates << " updates" << std::endl; -#endif + #endif double C[Dim]; double D[Dim]; @@ -206,9 +208,10 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Denominator double den = 1 + C[Updates_index[l] - 1]; if (std::fabs(den) < threshold()) { + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; - + #endif for (unsigned int j = 0; j < Dim; j++) { later_updates[later * Dim + j] = Updates[l * Dim + j]; } @@ -236,8 +239,10 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // If all the updates have failed, exit early with an error if (later == N_updates) { + #ifdef DEBUG1 std::cerr << "SM3 cannot invert matrix." << std::endl; showMatrix(Slater_inv, Dim, "Slater_inverse"); + #endif return; } // If some have failed, make a recursive call @@ -251,9 +256,9 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // (SM2) void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { -#ifdef DEBUG1 + #ifdef DEBUG1 std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl; -#endif + #endif double C[Dim]; double D[Dim]; @@ -276,9 +281,10 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // Denominator double den = 1 + C[Updates_index[l] - 1]; if (std::fabs(den) < threshold()) { + #ifdef DEBUG1 std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl; - + #endif for (unsigned int j = 0; j < Dim; j++) { later_updates[later * Dim + j] = Updates[l * Dim + j]; } diff --git a/src/Woodbury.cpp b/src/Woodbury.cpp index 6ca3250..37ebbf0 100644 --- a/src/Woodbury.cpp +++ b/src/Woodbury.cpp @@ -51,10 +51,10 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates, // Check if determinant of inverted matrix is not zero double det = B[0] * B[3] - B[1] * B[2]; if (std::fabs(det) < threshold()) { + #ifdef DEBUG1 std::cerr << "Determinant too close to zero! No inverse found." << std::endl; -#ifdef DEBUG1 std::cerr << "Determinant = " << det << std::endl; -#endif + #endif return false; } @@ -160,11 +160,10 @@ bool WB3(double *Slater_inv, unsigned int Dim, double *Updates, std::cerr << "Determinant of B = " << det << std::endl; #endif if (std::fabs(det) < threshold()) { - // if (std::fabs(det) < 1000000) { + #ifdef DEBUG1 std::cerr << "Determinant too close to zero! No inverse found." << std::endl; -#ifdef DEBUG1 std::cerr << "Determinant = " << det << std::endl; -#endif + #endif return false; } diff --git a/tests/fnu_test_h5.cpp b/tests/fnu_test_h5.cpp new file mode 100644 index 0000000..ffe0d3c --- /dev/null +++ b/tests/fnu_test_h5.cpp @@ -0,0 +1,251 @@ +#include "hdf5/serial/H5Cpp.h" +#include "hdf5/serial/hdf5.h" + +#include "Helpers.hpp" +#include "SM_Maponi.hpp" +#include "SM_Standard.hpp" +#include "Woodbury.hpp" +#include "SMWB.hpp" +#include +#include + +#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]; + + /* 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"); +#endif + +#ifdef DEBUG2 + showMatrix(u, dim, "Updates"); +#endif + +#ifdef PERF + #ifdef DEBUG1 + std::cerr << "# of reps. = " << repetition_number << std::endl; + #endif + 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); + } + } 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); + } + } 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); + } + } 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); + } + } 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); + } + } 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); + } + } else if (version == "smwb1") { + for (unsigned int i = 0; i < repetition_number; i++) { + std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double)); + SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index); + } + } else if (version == "smwb4") { + for (unsigned int i = 0; i < repetition_number; i++) { + std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double)); + SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index); + } +#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 + 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); + } 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 == "wb2") { + WB2(slater_inverse, dim, u, col_update_index); + } else if (version == "wb3") { + WB3(slater_inverse, dim, u, col_update_index); + } else if (version == "smwb1") { + SMWB1(slater_inverse, dim, nupdates, u, col_update_index); + // } else if (version == "smwb2") { + // SMWB2(slater_inverse, dim, nupdates, u, col_update_index); + // } else if (version == "smwb3") { + // SMWB3(slater_inverse, dim, nupdates, u, col_update_index); + } else if (version == "smwb4") { + SMWB4(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 // MKL + } else { + std::cerr << "Unknown version " << version << std::endl; + exit(1); + } +#endif // PERF + +#ifdef DEBUG2 + showMatrix(slater_matrix, dim, "NEW Slater"); +#endif + +#ifdef DEBUG2 + 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: test_h5 " + << std::endl; + return 1; + } +#else + if (argc != 4) { + std::cerr << "Execute from within 'datasets/'" << std::endl; + std::cerr + << "usage: test_h5 " + << std::endl; + return 1; + } +#endif + std::string version(argv[1]); + std::string cyclefile_name(argv[2]); + std::ifstream cyclefile(cyclefile_name); + std::vector 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; +}