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Cleaned up: datasets, test-program name, Makefiles. Use column numbers in SM_Standard.cpp.

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This commit is contained in:
Francois Coppens 2021-04-06 16:17:42 +02:00
parent 0014513b1a
commit 7caf12c296
13 changed files with 24943 additions and 22 deletions
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4
Makefile
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@ -39,7 +39,7 @@ OBJ_DIR := build
BIN_DIR := bin BIN_DIR := bin
EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \ EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
$(BIN_DIR)/test_internal_h5 \ $(BIN_DIR)/test_h5 \
$(BIN_DIR)/fMaponiA3_test_3x3_3 \ $(BIN_DIR)/fMaponiA3_test_3x3_3 \
$(BIN_DIR)/fMaponiA3_test_4x4_2 \ $(BIN_DIR)/fMaponiA3_test_4x4_2 \
$(BIN_DIR)/QMCChem_dataset_test $(BIN_DIR)/QMCChem_dataset_test
@ -95,7 +95,7 @@ $(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR) $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^ $(CXX) -o $@ $^
$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR) $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(H5CXX) -o $@ $^ $(H5CXX) -o $@ $^
$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR) $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)

16
Makefile.verificarlo
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@ -1,20 +1,10 @@
## Compilers ## Compilers
#ARCH = -xCORE-AVX2
H5CXX = h5c++ H5CXX = h5c++
#CXX = icpc
#FC = ifort
#CXX = ~/intel/compilers_and_libraries_2020.3.275/linux/bin/icpx
#FC = ~/intel/compilers_and_libraries_2020.3.275/linux/bin/intel64/ifort
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"
CXX = verificarlo-c++ CXX = verificarlo-c++
FC = verificarlo-f FC = verificarlo-f
## Compiler flags ## Compiler flags
#H5CXXFLAGS = -O0 -g 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"
CXXFLAGS = -O0 -g $(H5FLAGS) CXXFLAGS = -O0 -g $(H5FLAGS)
FFLAGS = -O0 -g $(H5FLAGS) FFLAGS = -O0 -g $(H5FLAGS)
@ -30,7 +20,7 @@ OBJ_DIR := build
BIN_DIR := bin BIN_DIR := bin
EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \ EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
$(BIN_DIR)/test_internal_h5 \ $(BIN_DIR)/test_h5 \
$(BIN_DIR)/fMaponiA3_test_3x3_3 \ $(BIN_DIR)/fMaponiA3_test_3x3_3 \
$(BIN_DIR)/fMaponiA3_test_4x4_2 \ $(BIN_DIR)/fMaponiA3_test_4x4_2 \
$(BIN_DIR)/QMCChem_dataset_test $(BIN_DIR)/QMCChem_dataset_test
@ -85,7 +75,7 @@ $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) |
$(CXX) -o $@ $^ $(CXX) -o $@ $^
#begin H5 #begin H5
$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR) $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^ $(H5FLAGS) $(CXX) -o $@ $^ $(H5FLAGS)
#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR) #$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
# $(CXX) -o $@ $^ $(H5FLAGS) # $(CXX) -o $@ $^ $(H5FLAGS)

24924
datasets/qmcchem_update-size_dist.log Normal file
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BIN
datasets/qmcchem_update-size_dist.pdf Normal file
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0
datasets/dataset.small.dat → datasets/small/dataset.small.dat
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0
datasets/dataset.small.hdf5 → datasets/small/dataset.small.hdf5
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0
datasets/update_cycle_13.dat → datasets/small/update_cycle_13.dat
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0
datasets/update_cycle_8169.dat → datasets/small/update_cycle_8169.dat
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0
datasets/update_cycle_8169_repl.dat → datasets/small/update_cycle_8169_repl.dat
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11
smvars.sh
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@ -6,7 +6,14 @@ PWD=$(pwd)
SRCDIR=$(dirname $BASH_SOURCE) SRCDIR=$(dirname $BASH_SOURCE)
case $SRCDIR in case $SRCDIR in
/*) SMROOT=$SRCDIR ;; ## sourced from absolute path /*) SMROOT=$SRCDIR ;; ## sourced from absolute path
*) SMROOT=$PWD/$SRCDIR ;; ## sourced from relative path *) ## sourced from absolute path
if [[ $SRCDIR = . ]] ## check if already in root
then
SMROOT=$PWD
else
SMROOT=$PWD/$SRCDIR
fi
;;
esac esac
export SMROOT export SMROOT
@ -33,7 +40,7 @@ case $ENV in
;; ;;
esac esac
if [ -z "$SMVARS" ] if [[ -z $SMVARS ]]
then then
export PATH=$SMROOT/bin:$PATH export PATH=$SMROOT/bin:$PATH
export SMVARS=true export SMVARS=true

6
src/SM_Standard.cpp
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@ -27,7 +27,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < 1e-6) { if (fabs(den) < 1e-6) {
std::cerr << "Breakdown condition triggered at " << l << std::endl; std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
} }
double iden = 1 / den; double iden = 1 / den;
@ -75,7 +75,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < 1e-6) { if (fabs(den) < 1e-6) {
std::cerr << "Breakdown condition triggered at " << l << std::endl; std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
// U_l = U_l / 2 (do the split) // U_l = U_l / 2 (do the split)
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
@ -135,7 +135,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < 1e-6) { if (fabs(den) < 1e-6) {
std::cerr << "Breakdown condition triggered at " << l << std::endl; std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
later_updates[later*Dim+j] = Updates[l*Dim+j]; later_updates[later*Dim+j] = Updates[l*Dim+j];

2
tests/QMCChem_dataset_test.f90
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
real(c_double), dimension(:,:), allocatable :: Updates, U real(c_double), dimension(:,:), allocatable :: Updates, U
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
call Read_dataset("datasets/update_cycle_8169_repl.dat", & call Read_dataset("update_cycle_13.dat", &
cycle_id, & cycle_id, &
dim, & dim, &
n_updates, & n_updates, &

2
tests/test_internal_h5.cpp → tests/test_h5.cpp
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@ -130,7 +130,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
int main(int argc, char **argv) { int main(int argc, char **argv) {
if (argc != 4) { if (argc != 4) {
std::cerr << "Execute from within 'datasets/'" << std::endl; std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_internal_h5 <version> <start cycle> <stop cycle>" << std::endl; std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle>" << std::endl;
return 1; return 1;
} }
std::string version(argv[1]); std::string version(argv[1]);