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- Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file.

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- Simplified makefiles.
This commit is contained in:
Francois Coppens 2021-04-15 12:17:12 +02:00
parent 1201718f28
commit fad8eb2e89
7 changed files with 29 additions and 24968 deletions
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24
Makefile
View File

@ -18,12 +18,13 @@ else ifeq ($(ENV),GNU)
OPT = -O0
DEBUG = -g
else
$(error No valid compiler environment set in $$ENV. First run: $$ source smvars.sh {intel | llvm | gnu})
$(error No valid compiler environment set in $$ENV. \
First run: $$ source smvars.sh {intel | llvm | gnu})
endif
CXXFLAGS = $(OPT) $(ARCH) $(DEBUG)
CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC
FFLAGS = $(CXXFLAGS)
H5CXX = h5c++
H5CXXFLAGS = $(CXXFLAGS) -fPIC
H5CXXFLAGS = $(CXXFLAGS)
FLIBS = -lstdc++
## Includes and dependencies
@ -32,7 +33,9 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
$(OBJ_DIR)/SM_MaponiA3S.o \
$(OBJ_DIR)/SM_Standard.o \
$(OBJ_DIR)/SM_Helpers.o
DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
DEPS_F = $(DEPS_CXX) \
$(OBJ_DIR)/SM_MaponiA3_mod.o \
$(OBJ_DIR)/Helpers_mod.o
## Directory structure
SRC_DIR := src
@ -70,7 +73,7 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIE $(INCLUDE) -c -o $@ $<
$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
## HDF5/C++ objects
$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
@ -88,17 +91,6 @@ endif
$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
$(FC) $(FFLAGS) -I $(OBJ_DIR)/ -c -o $@ $<
### EXPLICIT BUILD RULES
## special compiler flag -fPIC otherwise h5c++ builds fail
$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
#### LINKING
$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)

37
Makefile.verificarlo
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@ -4,16 +4,25 @@ CXX = verificarlo-c++
FC = verificarlo-f
## Compiler flags
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"
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)
FFLAGS = -O0 -g $(H5FLAGS)
FFLAGS = $(CXXFLAGS)
INCLUDE = -I $(INC_DIR)/
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
$(OBJ_DIR)/SM_MaponiA3S.o \
$(OBJ_DIR)/SM_Standard.o \
$(OBJ_DIR)/SM_Helpers.o
DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
DEPS_F = $(DEPS_CXX) \
$(OBJ_DIR)/SM_MaponiA3_mod.o \
$(OBJ_DIR)/Helpers_mod.o
FLIBS = -lstdc++
SRC_DIR := src
@ -36,7 +45,7 @@ EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
all: $(EXEC)
clean:
@rm -vrf $(OBJ_DIR)
@rm -vrf $(OBJ_DIR) .*.o *.dbg *.cmdx *.cmod *.ilm *.stb
distclean: clean
@rm -vrf $(BIN_DIR) \
@ -53,7 +62,7 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIE $(INCLUDE) -c -o $@ $<
$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
## HDF5/C++ objects
$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
@ -61,35 +70,19 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
## Fortran modules
$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
$(FC) $(FFLAGS) $(ARCH) -J $(OBJ_DIR)/ -c -o $@ $<
## Fortran objects
$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
$(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $<
### EXPLICIT BUILD RULES
## special compiler flag -fPIC otherwise h5c++ builds fail
$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
#### LINKING
$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^
#begin H5
$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^ $(H5FLAGS)
#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
# $(CXX) -o $@ $^ $(H5FLAGS)
#end H5
$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
$(FC) $(FLIBS) -o $@ $^

24924
datasets/qmcchem_update-size_dist.log
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datasets/qmcchem_update-size_dist.pdf
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10
datasets/small/dataset.small.dat → datasets/small/dataset.dat
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@ -535,12 +535,12 @@
(04,04) 0.100000000000000E+01 0.000000000000000E+00
#COL_UPDATE_INDEX: 2
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
#COL_UPDATE_COMP_(02): -0.200000000000000E+01
#COL_UPDATE_COMP_(02): -1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 1.000000000000000E+00
#COL_UPDATE_INDEX: 4
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
#COL_UPDATE_COMP_(02): -0.100000000000000E+01
#COL_UPDATE_COMP_(01): -1.000000000000000E+00
#COL_UPDATE_COMP_(02): -1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): -1.000000000000000E+00
#END_PACKET

BIN
datasets/small/dataset.small.hdf5 → datasets/small/dataset.hdf5
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2
src/SM_MaponiA3S.cpp
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@ -4,7 +4,7 @@
#include "SM_MaponiA3S.hpp"
#include "SM_Helpers.hpp"
// #define DEBUG
#define DEBUG
void MaponiA3S(double *Slater_inv, unsigned int Dim,
unsigned int N_updates, double *Updates,