mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-25 13:53:56 +01:00
commit
8649574933
3
.gitignore
vendored
3
.gitignore
vendored
@ -1,7 +1,8 @@
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*.o
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*.mod
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*.dbg
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.vscode
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Slater*
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Updates*
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datasets/datasets.*
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datasets/dataset.*
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bin/
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54
Makefile
54
Makefile
@ -1,19 +1,37 @@
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## Compilers
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ARCH =
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CXX = clang++-7
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FC = flang-7
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H5CXX = h5c++
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## Compiler flags
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CXXFLAGS = -O0
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## Compilers, compiler flags & external libs
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ifeq ($(ENV),INTEL)
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CXX = icpc
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FC = ifort
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ARCH = -xCORE-AVX2
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OPT = -O0
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DEBUG = -debug full
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else ifeq ($(ENV),LLVM)
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CXX = clang++
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FC = flang
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ARCH =
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OPT = -O0
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DEBUG = -g
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else ifeq ($(ENV),GNU)
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CXX = g++
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FC = gfortran
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ARCH = -mavx
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OPT = -O0
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DEBUG = -g
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else
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$(error No valid compiler environment set in $$ENV. First run: $$ source smvars.sh {intel | llvm | gnu})
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endif
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CXXFLAGS = $(OPT) $(ARCH) $(DEBUG)
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FFLAGS = $(CXXFLAGS)
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H5CXX = h5c++
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H5CXXFLAGS = $(CXXFLAGS) -fPIC
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FLIBS = -lstdc++
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## Includes and dependencies
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INCLUDE = -I $(INC_DIR)/
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DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o $(OBJ_DIR)/SM_Standard.o
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DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
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## Directory structure
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SRC_DIR := src
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TST_DIR := tests
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INC_DIR := include
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@ -21,7 +39,7 @@ OBJ_DIR := build
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BIN_DIR := bin
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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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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/QMCChem_dataset_test
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@ -32,7 +50,7 @@ EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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all: $(EXEC)
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clean:
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@rm -vrf $(OBJ_DIR)
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@rm -vrf $(OBJ_DIR) *.dbg
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distclean: clean
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@rm -vrf $(BIN_DIR) \
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@ -46,7 +64,7 @@ $(BIN_DIR) $(OBJ_DIR):
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### IMPLICIT BUILD RULES
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## C++ objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $<
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$(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
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## HDF5/C++ objects
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$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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@ -54,26 +72,30 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -J$(OBJ_DIR)/ -c -o $@ $<
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ifeq ($(ENV),$(filter $(ENV),LLVM GNU))
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$(FC) $(FFLAGS) -J $(OBJ_DIR)/ -c -o $@ $<
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else
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$(FC) $(FFLAGS) -module $(OBJ_DIR)/ -c -o $@ $<
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endif
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## Fortran objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $<
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$(FC) $(FFLAGS) -I $(OBJ_DIR)/ -c -o $@ $<
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### EXPLICIT BUILD RULES
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## special compiler flag -fPIC otherwise h5c++ builds fail
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$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
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$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
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$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
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$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
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#### LINKING
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
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$(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 $@ $^
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$(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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#ARCH = -xCORE-AVX2
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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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FC = verificarlo-f
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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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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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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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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(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 $@ $^
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#begin H5
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$(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 $@ $^ $(H5FLAGS)
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#$(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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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.
22
runtests.sh
22
runtests.sh
@ -1,22 +0,0 @@
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#!/usr/bin/env bash
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start_cycle=$1
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stop_cycle=$2
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if [ "$#" -ne 2 ]
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then
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echo "usage: ./run-tests.sh <start cycle> <stop cycle>"
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exit 1
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fi
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if [ ! -f "bin/test_external_h5" ]
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then
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make bin/test_external_h5
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fi
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cd datasets/
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for ((cycle = start_cycle; cycle < stop_cycle+1; cycle++))
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do
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../bin/test_external_h5 $cycle
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done
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47
smvars.sh
Normal file
47
smvars.sh
Normal file
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#!/usr/bin/env bash
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ENV=$1
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PWD=$(pwd)
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SRCDIR=$(dirname $BASH_SOURCE)
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case $SRCDIR in
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/*) SMROOT=$SRCDIR ;; ## sourced from absolute 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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export SMROOT
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case $ENV in
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intel)
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export HDF5_CXX=icpc
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export HDF5_CXXLINKER=icpc
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export ENV=INTEL
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;;
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llvm)
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export HDF5_CXX=clang++
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export HDF5_CXXLINKER=clang++
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export ENV=LLVM
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;;
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gnu)
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export HDF5_CXX=g++
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export HDF5_CXXLINKER=g++
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export ENV=GNU
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;;
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*)
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echo "Unknown environment descriptor given."
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echo "Usage: source smvars.sh {intel | llvm | gnu}"
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return 1
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;;
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esac
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if [[ -z $SMVARS ]]
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then
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export PATH=$SMROOT/bin:$PATH
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export SMVARS=true
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fi
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6
smvarsrc
6
smvarsrc
@ -1,6 +0,0 @@
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#!/usr/bin/env bash
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export HDF5_CXX=icpc
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export HDF5_CXXLINKER=icpc
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export PATH=$PWD/bin:$PATH
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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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double den = 1 + C[Updates_index[l] - 1];
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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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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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double den = 1 + C[Updates_index[l] - 1];
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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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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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double den = 1 + C[Updates_index[l] - 1];
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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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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 :: 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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dim, &
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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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if (argc != 4) {
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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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}
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std::string version(argv[1]);
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