mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
Cleaned up: datasets, test-program name, Makefiles. Use column numbers in SM_Standard.cpp.
This commit is contained in:
parent
0014513b1a
commit
7caf12c296
4
Makefile
4
Makefile
@ -39,7 +39,7 @@ OBJ_DIR := build
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BIN_DIR := bin
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BIN_DIR := bin
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EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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$(BIN_DIR)/test_internal_h5 \
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$(BIN_DIR)/test_h5 \
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$(BIN_DIR)/fMaponiA3_test_3x3_3 \
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$(BIN_DIR)/fMaponiA3_test_3x3_3 \
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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/QMCChem_dataset_test
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$(BIN_DIR)/QMCChem_dataset_test
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@ -95,7 +95,7 @@ $(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
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$(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) -o $@ $^
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$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_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) -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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@ -1,20 +1,10 @@
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## Compilers
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## Compilers
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#ARCH = -xCORE-AVX2
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H5CXX = h5c++
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H5CXX = h5c++
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#CXX = icpc
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#FC = ifort
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#CXX = ~/intel/compilers_and_libraries_2020.3.275/linux/bin/icpx
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#FC = ~/intel/compilers_and_libraries_2020.3.275/linux/bin/intel64/ifort
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H5FLAGS = "-I/usr/include/hdf5/serial -L/usr/lib/x86_64-linux-gnu/hdf5/serial /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.a -lpthread -lsz -lz -ldl -lm -Wl,-rpath -Wl,/usr/lib/x86_64-linux-gnu/hdf5/serial"
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CXX = verificarlo-c++
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CXX = verificarlo-c++
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FC = verificarlo-f
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FC = verificarlo-f
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## Compiler flags
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## Compiler flags
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#H5CXXFLAGS = -O0 -g
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H5FLAGS = "-I/usr/include/hdf5/serial -L/usr/lib/x86_64-linux-gnu/hdf5/serial /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.a -lpthread -lsz -lz -ldl -lm -Wl,-rpath -Wl,/usr/lib/x86_64-linux-gnu/hdf5/serial"
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CXXFLAGS = -O0 -g $(H5FLAGS)
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CXXFLAGS = -O0 -g $(H5FLAGS)
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FFLAGS = -O0 -g $(H5FLAGS)
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FFLAGS = -O0 -g $(H5FLAGS)
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@ -30,7 +20,7 @@ OBJ_DIR := build
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BIN_DIR := bin
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BIN_DIR := bin
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EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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$(BIN_DIR)/test_internal_h5 \
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$(BIN_DIR)/test_h5 \
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$(BIN_DIR)/fMaponiA3_test_3x3_3 \
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$(BIN_DIR)/fMaponiA3_test_3x3_3 \
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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/QMCChem_dataset_test
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$(BIN_DIR)/QMCChem_dataset_test
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@ -85,7 +75,7 @@ $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) |
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$(CXX) -o $@ $^
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$(CXX) -o $@ $^
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#begin H5
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#begin H5
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$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(CXX) -o $@ $^ $(H5FLAGS)
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$(CXX) -o $@ $^ $(H5FLAGS)
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#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
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#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
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# $(CXX) -o $@ $^ $(H5FLAGS)
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# $(CXX) -o $@ $^ $(H5FLAGS)
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24924
datasets/qmcchem_update-size_dist.log
Normal file
24924
datasets/qmcchem_update-size_dist.log
Normal file
File diff suppressed because it is too large
Load Diff
BIN
datasets/qmcchem_update-size_dist.pdf
Normal file
BIN
datasets/qmcchem_update-size_dist.pdf
Normal file
Binary file not shown.
11
smvars.sh
11
smvars.sh
@ -6,7 +6,14 @@ PWD=$(pwd)
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SRCDIR=$(dirname $BASH_SOURCE)
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SRCDIR=$(dirname $BASH_SOURCE)
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case $SRCDIR in
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case $SRCDIR in
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/*) SMROOT=$SRCDIR ;; ## sourced from absolute path
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/*) SMROOT=$SRCDIR ;; ## sourced from absolute path
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*) SMROOT=$PWD/$SRCDIR ;; ## sourced from relative path
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*) ## sourced from absolute path
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if [[ $SRCDIR = . ]] ## check if already in root
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then
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SMROOT=$PWD
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else
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SMROOT=$PWD/$SRCDIR
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fi
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;;
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esac
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esac
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export SMROOT
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export SMROOT
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@ -33,7 +40,7 @@ case $ENV in
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;;
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;;
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esac
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esac
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if [ -z "$SMVARS" ]
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if [[ -z $SMVARS ]]
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then
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then
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export PATH=$SMROOT/bin:$PATH
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export PATH=$SMROOT/bin:$PATH
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export SMVARS=true
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export SMVARS=true
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@ -27,7 +27,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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double den = 1 + C[Updates_index[l] - 1];
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if (fabs(den) < 1e-6) {
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if (fabs(den) < 1e-6) {
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std::cerr << "Breakdown condition triggered at " << l << std::endl;
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std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
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}
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}
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double iden = 1 / den;
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double iden = 1 / den;
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@ -75,7 +75,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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double den = 1 + C[Updates_index[l] - 1];
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if (fabs(den) < 1e-6) {
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if (fabs(den) < 1e-6) {
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std::cerr << "Breakdown condition triggered at " << l << std::endl;
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std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
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// U_l = U_l / 2 (do the split)
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// U_l = U_l / 2 (do the split)
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for (unsigned int j = 0; j < Dim; j++) {
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for (unsigned int j = 0; j < Dim; j++) {
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@ -135,7 +135,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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double den = 1 + C[Updates_index[l] - 1];
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if (fabs(den) < 1e-6) {
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if (fabs(den) < 1e-6) {
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std::cerr << "Breakdown condition triggered at " << l << std::endl;
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std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
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for (unsigned int j = 0; j < Dim; j++) {
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for (unsigned int j = 0; j < Dim; j++) {
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later_updates[later*Dim+j] = Updates[l*Dim+j];
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later_updates[later*Dim+j] = Updates[l*Dim+j];
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
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real(c_double), dimension(:,:), allocatable :: Updates, U
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real(c_double), dimension(:,:), allocatable :: Updates, U
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("datasets/update_cycle_8169_repl.dat", &
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call Read_dataset("update_cycle_13.dat", &
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cycle_id, &
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cycle_id, &
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dim, &
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dim, &
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n_updates, &
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n_updates, &
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@ -130,7 +130,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
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int main(int argc, char **argv) {
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int main(int argc, char **argv) {
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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 << "usage: test_internal_h5 <version> <start cycle> <stop cycle>" << std::endl;
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std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle>" << 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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std::string version(argv[1]);
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std::string version(argv[1]);
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