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Added LAPACK option to test_h5.cpp to compare residuals and number of operations.
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parent
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14
Makefile
14
Makefile
@ -21,11 +21,13 @@ else
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$(error No valid compiler environment set in $$ENV. \
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$(error No valid compiler environment set in $$ENV. \
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First run: $$ source smvars.sh {intel | llvm | gnu})
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First run: $$ source smvars.sh {intel | llvm | gnu})
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endif
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endif
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CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC $(THRESHOLD)
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CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) $(THRESHOLD) -fPIC
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FFLAGS = $(CXXFLAGS)
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FFLAGS = $(CXXFLAGS)
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H5CXX = h5c++
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H5CXX = h5c++
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H5CXXFLAGS = $(CXXFLAGS)
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H5CXXFLAGS = $(CXXFLAGS)
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FLIBS = -lstdc++
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FLIBS = -lstdc++
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LFLAGS = -mkl=sequential
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H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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## Includes and dependencies
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## Includes and dependencies
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INCLUDE = -I $(INC_DIR)/
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INCLUDE = -I $(INC_DIR)/
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@ -93,16 +95,16 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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#### LINKING
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#### LINKING
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
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$(CXX) -o $@ $^
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$(CXX) $(LFLAGS) -o $@ $^
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$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(H5CXX) -o $@ $^
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$(H5CXX) $(H5LFLAGS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
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$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR)
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$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
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$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR)
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$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
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@ -4,6 +4,7 @@
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#include <cstring>
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#include <cstring>
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#include <iostream>
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#include <iostream>
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#include <string>
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#include <string>
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#include <mkl_lapacke.h>
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// #define DEBUG
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// #define DEBUG
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@ -18,6 +19,8 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk);
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double ***ylk);
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lapack_int inverse(double *A, unsigned n);
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template <typename T> void showScalar(T scalar, std::string name) {
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template <typename T> void showScalar(T scalar, std::string name) {
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std::cout << name << " = " << scalar << std::endl << std::endl;
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std::cout << name << " = " << scalar << std::endl << std::endl;
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}
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}
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@ -39,3 +39,21 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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}
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}
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Switch(p, l, lbar);
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Switch(p, l, lbar);
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}
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}
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// Inplace inverse n x n matrix A.
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// returns:
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// ret = 0 on success
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// ret < 0 illegal argument value
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// ret > 0 singular matrix
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lapack_int inverse(double *A, unsigned n) {
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int ipiv[n + 1];
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lapack_int ret;
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ret = LAPACKE_dgetrf(LAPACK_COL_MAJOR, n, n, A, n, ipiv);
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if (ret != 0)
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return ret;
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ret = LAPACKE_dgetri(LAPACK_COL_MAJOR, n, A, n, ipiv);
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return ret;
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}
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@ -81,6 +81,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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SM3(slater_inverse, dim, nupdates, u, col_update_index);
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SM3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm4") {
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} else if (version == "sm4") {
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SM4(slater_inverse, dim, nupdates, u, col_update_index);
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SM4(slater_inverse, dim, nupdates, u, col_update_index);
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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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inverse(slater_inverse, dim);
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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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