diff --git a/Makefile b/Makefile index f144ad7..9cf057d 100644 --- a/Makefile +++ b/Makefile @@ -21,11 +21,13 @@ else $(error No valid compiler environment set in $$ENV. \ First run: $$ source smvars.sh {intel | llvm | gnu}) endif -CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC $(THRESHOLD) +CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) $(THRESHOLD) -fPIC FFLAGS = $(CXXFLAGS) H5CXX = h5c++ H5CXXFLAGS = $(CXXFLAGS) FLIBS = -lstdc++ +LFLAGS = -mkl=sequential +H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl ## Includes and dependencies INCLUDE = -I $(INC_DIR)/ @@ -93,16 +95,16 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR) #### LINKING $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR) - $(CXX) -o $@ $^ + $(CXX) $(LFLAGS) -o $@ $^ $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR) - $(H5CXX) -o $@ $^ + $(H5CXX) $(H5LFLAGS) -o $@ $^ $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR) - $(FC) $(FLIBS) -o $@ $^ + $(FC) $(LFLAGS) $(FLIBS) -o $@ $^ $(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR) - $(FC) $(FLIBS) -o $@ $^ + $(FC) $(LFLAGS) $(FLIBS) -o $@ $^ $(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR) - $(FC) $(FLIBS) -o $@ $^ + $(FC) $(LFLAGS) $(FLIBS) -o $@ $^ diff --git a/include/SM_Helpers.hpp b/include/SM_Helpers.hpp index 0840dcc..334af69 100644 --- a/include/SM_Helpers.hpp +++ b/include/SM_Helpers.hpp @@ -4,6 +4,7 @@ #include #include #include +#include // #define DEBUG @@ -18,6 +19,8 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates, unsigned int *Updates_index, unsigned int *p, double ***ylk); +lapack_int inverse(double *A, unsigned n); + template void showScalar(T scalar, std::string name) { std::cout << name << " = " << scalar << std::endl << std::endl; } diff --git a/src/SM_Helpers.cpp b/src/SM_Helpers.cpp index 157bac4..5bc9e1c 100644 --- a/src/SM_Helpers.cpp +++ b/src/SM_Helpers.cpp @@ -39,3 +39,21 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates, } Switch(p, l, lbar); } + +// Inplace inverse n x n matrix A. +// returns: +// ret = 0 on success +// ret < 0 illegal argument value +// ret > 0 singular matrix +lapack_int inverse(double *A, unsigned n) { + int ipiv[n + 1]; + lapack_int ret; + + ret = LAPACKE_dgetrf(LAPACK_COL_MAJOR, n, n, A, n, ipiv); + + if (ret != 0) + return ret; + + ret = LAPACKE_dgetri(LAPACK_COL_MAJOR, n, A, n, ipiv); + return ret; +} diff --git a/tests/test_h5.cpp b/tests/test_h5.cpp index 2724512..7cf1ec5 100644 --- a/tests/test_h5.cpp +++ b/tests/test_h5.cpp @@ -81,6 +81,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) { 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 == "lapack") { + memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double)); + inverse(slater_inverse, dim); } else { std::cerr << "Unknown version " << version << std::endl; exit(1);