mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-11-03 20:54:08 +01:00
- Added a new test program tests/qmckl_test_h5.cpp that uses SM1 (qmckl_sherman_morrison_c) from the QMCkl library.
- Added build entry in Makefile for tests/qmckl_test_h5.cpp. #25
This commit is contained in:
Francois Coppens
parent
0849e23100
commit
8961f78ea2
12
Makefile
12
Makefile
@ -29,7 +29,7 @@ CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) $(THRESHOLD) -fPIC
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## MKL linker flags
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ifeq ($(MKL),-DMKL)
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CXXFLAGS += $(MKL)
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H5LFLAGS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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H5LFLAGS = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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ifeq ($(ENV),INTEL)
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LFLAGS = -mkl=sequential # implicit
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else
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@ -50,6 +50,11 @@ DEPS_F = $(DEPS_CXX) \
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$(OBJ_DIR)/finterface_mod.o \
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$(OBJ_DIR)/helpers_mod.o
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## QMCkl includes and linking
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QMCKL_INCLUDE = -I $(SMROOT)/qmckl/build/include/
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QMCKLLFLAGS = -L$(SMROOT)/qmckl/build/lib -lqmckl
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## Directory structure
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SRC_DIR := src
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TST_DIR := tests
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@ -91,7 +96,7 @@ $(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
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## HDF5/C++ objects
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$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -c -o $@ $<
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$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) $(QMCKL_INCLUDE) -c -o $@ $<
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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@ -116,6 +121,9 @@ $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(BIN_DIR)/fnu_test_h5: $(OBJ_DIR)/fnu_test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(H5CXX) $(H5LFLAGS) -o $@ $^
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$(BIN_DIR)/qmckl_test_h5: $(OBJ_DIR)/qmckl_test_h5.o | $(BIN_DIR)
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$(H5CXX) $(H5LFLAGS) $(QMCKLLFLAGS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
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$(FC) $(LFLAGS) $(FLIBS) -o $@ $^
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2
qmckl
2
qmckl
@ -1 +1 @@
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Subproject commit 4e31dc4ac4f96cb43352860122778c31c65a903f
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Subproject commit 7b2a8caeabadb7724b9d7c8b0498e7ea71b7b992
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@ -2,6 +2,10 @@
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#include "hdf5/serial/hdf5.h"
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#include "qmckl.h"
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#include "cstring"
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#include "iostream"
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#include "Helpers.hpp"
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#define PERF
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@ -15,7 +19,7 @@ using namespace H5;
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const H5std_string FILE_NAME("dataset.hdf5");
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void read_int(H5File file, std::string key, unsigned int *data) {
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void read_int(H5File file, std::string key, uint64_t *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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@ -33,7 +37,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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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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unsigned int col, i, j;
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uint64_t dim, nupdates;
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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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@ -43,7 +49,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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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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unsigned int *col_update_index = new unsigned int[nupdates];
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uint64_t *col_update_index = new uint64_t[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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@ -52,9 +58,6 @@ 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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/* Test */
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#ifdef DEBUG2
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showMatrix(slater_inverse, dim, "OLD Inverse");
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#endif
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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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@ -65,96 +68,48 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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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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#ifdef DEBUG2
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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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#endif
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delete[] updates;
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#ifdef PERF
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std::cout << "# of reps. = " << repetition_number << std::endl;
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double *slater_inverse_nonpersistent = new double[dim * dim];
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if (version == "sm1") {
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for (unsigned int i = 0; i < repetition_number; i++) {
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std::memcpy(slater_inverse_nonpersistent, slater_inverse,
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memcpy(slater_inverse_nonpersistent, slater_inverse,
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dim * dim * sizeof(double));
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if (version == "maponia3") {
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MaponiA3(slater_inverse_nonpersistent, dim, nupdates, u,
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col_update_index);
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} else if (version == "maponia3s") {
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MaponiA3S(slater_inverse_nonpersistent, dim, nupdates, u,
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col_update_index);
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} else if (version == "sm1") {
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SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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} else if (version == "sm2") {
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SM2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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} else if (version == "sm3") {
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SM3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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} else if (version == "sm4") {
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SM4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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} else if (version == "wb2") {
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WB2(slater_inverse_nonpersistent, dim, u, col_update_index);
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} else if (version == "wb3") {
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WB3(slater_inverse_nonpersistent, dim, u, col_update_index);
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} else if (version == "smwb1") {
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SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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} else if (version == "smwb2") {
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SMWB2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
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#ifdef MKL
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} else if (version == "lapack") {
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memcpy(slater_inverse_nonpersistent, slater_matrix,
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dim * dim * sizeof(double));
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inverse(slater_inverse_nonpersistent, dim);
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#endif // MKL
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} else {
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qmckl_exit_code sherman_morrison_exit;
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qmckl_context context;
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sherman_morrison_exit = qmckl_sherman_morrison_c(context,
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dim,
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nupdates,
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u,
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col_update_index,
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slater_inverse_nonpersistent);
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}
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}
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else {
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std::cerr << "Unknown version " << version << std::endl;
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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,
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dim * dim * sizeof(double));
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delete[] slater_inverse_nonpersistent;
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#else
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if (version == "maponia3") {
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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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MaponiA3S(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm1") {
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SM1(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm2") {
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SM2(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "sm3") {
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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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SM4(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "wb2") {
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WB2(slater_inverse, dim, u, col_update_index);
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} else if (version == "wb3") {
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WB3(slater_inverse, dim, u, col_update_index);
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} else if (version == "smwb1") {
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SMWB1(slater_inverse, dim, nupdates, u, col_update_index);
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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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#ifdef MKL
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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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#endif // MKL
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} else {
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#else // No performance measurements repetition
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if (version == "sm1") {
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qmckl_exit_code sherman_morrison_exit;
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qmckl_context context;
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sherman_morrison_exit = qmckl_sherman_morrison_c(context,
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dim,
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nupdates,
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u,
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col_update_index,
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slater_inverse);
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}
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else {
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std::cerr << "Unknown version " << version << std::endl;
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exit(1);
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}
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#endif // PERF
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#ifdef DEBUG2
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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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#endif
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delete[] u, col_update_index;
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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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@ -165,11 +120,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
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<< res2 << std::endl;
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#ifdef DEBUG2
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showMatrix(res, dim, "Result");
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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, slater_matrix, slater_inverse;
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return ok;
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}
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