mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-25 13:53:56 +01:00
Restructuring complete. Updated makefile.
This commit is contained in:
François Coppens
parent
5d4a7af01a
commit
8e0aef7717
5
.gitignore
vendored
5
.gitignore
vendored
@ -1,10 +1,7 @@
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*.o
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*.mod
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.vscode
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cMaponiA3_test*
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fMaponiA3_test*
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QMCChem_dataset_test
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Slater*
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Updates*
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tests/test
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datasets/datasets.*
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bin/
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107
Makefile
107
Makefile
@ -1,49 +1,36 @@
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SRC_DIR := src
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INC_DIR := include
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OBJ_DIR := build
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BIN_DIR := bin
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## Used compilers
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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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## Compiler flags & common obs & libs
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## Compiler flags
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H5CXXFLAGS = -O0 -g
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CXXFLAGS = -O0 -g -traceback
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FFLAGS = -O0 -g -traceback
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INCLUDE = -I$(INC_DIR)
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INCLUDE = -I $(INC_DIR)/
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DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o
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DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
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FLIBS = -lstdc++
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## Deps & objs for C++ cMaponiA3_test_3x3_3
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OBJS = $(OBJ_DIR)/SM_MaponiA3.o
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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fMaponiA3_test_4x4_2OBJ = Helpers_mod.o SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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QMCChem_dataset_testOBJ = Helpers_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Default build target: build everything
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all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test tests/test
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## Compile recipes for C++
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$(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp | $(OBJ_DIR)
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$(CXX) $(ARCH) $(CXXFLAGS) $(INCLUDE) -c -o $@ $<
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## Compile recepies for Fortran
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$(OBJ_DIR)/%.o: $(SRC_DIR)/%.f90 | $(OBJ_DIR)
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$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
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## Explicit recipe to trigger rebuild and relinking when headerfile is changed
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$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/Helpers.hpp| $(OBJ_DIR)
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$(CXX) $(ARCH) $(CXXFLAGS) $(INCLUDE) -fPIC -c -o $@ $<
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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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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_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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## Build tagets
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.PHONY: all clean distclean
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all: $(EXEC)
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clean:
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@rm -vrf $(OBJ_DIR)
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@ -52,22 +39,46 @@ distclean: clean
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Slater* Updates.dat
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## Linking the C++ example program
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/$(cMaponiA3_test_3x3_3OBJ) $(OBJS) | $(BIN_DIR)
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$(CXX) $(ARCH) $(CXXFLAGS) $(INCLUDE) -o $@ $^
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## Linking Fortran example program calling the C++ function
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$(BIN_DIR)/fMaponiA3_test_3x3_3: $(OBJ_DIR)/$(fMaponiA3_test_3x3_3OBJ) $(OBJS) | $(BIN_DIR)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_4x4_2: $(OBJ_DIR)/$(fMaponiA3_test_4x4_2OBJ) $(OBJS) | $(BIN_DIR)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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$(BIN_DIR)/QMCChem_dataset_test: $(OBJ_DIR)/$(QMCChem_dataset_testOBJ) $(OBJS) | $(BIN_DIR)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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$(BIN_DIR)/test: $(SRC_DIR)/test.cpp $(OBJS) | $(BIN_DIR)
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$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -o $@ $^
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#### COMPILING
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$(BIN_DIR) $(OBJ_DIR):
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mkdir -p $@
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### IMPLICIT BUILD RULES
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## C++ objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $<
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## HDF5/C++ objects
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$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -c -o $@ $<
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
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## Fortran objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $<
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### EXPLICIT BUILD RULES
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## special compiler flag -fPIC otherwise h5c++ builds fail
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$(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 $@ $<
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#### LINKING
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$(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_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 | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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36
build.sh
36
build.sh
@ -1,36 +0,0 @@
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mkdir build/ bin/
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## compile tests/test.cpp
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icpc -O0 -fPIC -c src/SM_MaponiA3.cpp -o build/SM_MaponiA3.o -I include/
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## compile tests/fMaponiA3_test_3x3_3.f90
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ifort -c src/SM_MaponiA3_mod.f90 -o build/SM_MaponiA3_mod.o -module build
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ifort -c tests/fMaponiA3_test_3x3_3.f90 -o build/fMaponiA3_test_3x3_3.o -I build/
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## link bin/QMCChem_dataset_test
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ifort -o bin/fMaponiA3_test_3x3_3 build/fMaponiA3_test_3x3_3.o build/SM_MaponiA3_mod.o build/SM_MaponiA3.o -lstdc++
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## compile tests/fMaponiA3_test_4x4_2.f90
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ifort -c src/SM_MaponiA3_mod.f90 -o build/SM_MaponiA3_mod.o -module build
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ifort -c src/Helpers_mod.f90 -o build/Helpers_mod.o -module build
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ifort -c tests/fMaponiA3_test_4x4_2.f90 -o build/fMaponiA3_test_4x4_2.o -I build/
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## link bin/QMCChem_dataset_test
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ifort -o bin/fMaponiA3_test_4x4_2 build/fMaponiA3_test_4x4_2.o build/SM_MaponiA3_mod.o build/Helpers_mod.o build/SM_MaponiA3.o -lstdc++
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## compile tests/QMCChem_dataset_test.f90
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ifort -c src/SM_MaponiA3_mod.f90 -o build/SM_MaponiA3_mod.o -module build
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ifort -c src/Helpers_mod.f90 -o build/Helpers_mod.o -module build
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ifort -c tests/QMCChem_dataset_test.f90 -o build/QMCChem_dataset_test.o -I build/
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## link bin/QMCChem_dataset_test
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ifort -o bin/QMCChem_dataset_test build/QMCChem_dataset_test.o build/SM_MaponiA3_mod.o build/Helpers_mod.o build/SM_MaponiA3.o -lstdc++
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## compile tests/test.cpp
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h5c++ -c tests/test.cpp -o build/test.o -I include/
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## link bin/test
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h5c++ -o bin/test build/test.o build/SM_MaponiA3.o
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## compile tests/cMaponiA3_test_3x3_3.cpp
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icpc -c tests/cMaponiA3_test_3x3_3.cpp -o build/cMaponiA3_test_3x3_3.o -I include/
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## link bin/cMaponiA3_test_3x3_3
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icpc -o bin/cMaponiA3_test_3x3_3 build/cMaponiA3_test_3x3_3.o build/SM_MaponiA3.o
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53
tests/cMaponiA3_test_3x3_3.cpp
Normal file
53
tests/cMaponiA3_test_3x3_3.cpp
Normal file
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// main.cpp
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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int main() {
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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// Declare, allocate all vectors and matrices and fill them with zeros
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unsigned int *Ar_index = new unsigned int[M];
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double *A = new double[M*M]; // The matrix to be inverted
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double *A0 = new double[M*M]; // A diagonal matrix with the digonal elements of A
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double *Ar = new double[M*M]; // The update matrix
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double *A0_inv = new double[M*M]; // The inverse
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// Fill with zeros
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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A0[i*M+j] = 0;
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Ar[i*M+j] = 0;
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A0_inv[i*M+j] = 0;
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}
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}
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// Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A[0] = 1; A[3] = 1; A[6] = -1;
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A[1] = 1; A[4] = 1; A[7] = 0;
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A[2] = -1; A[5] = 0; A[8] = -1;
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showMatrix(A, M, "A");
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// Initialize the diagonal matrix A0,
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// the inverse of A0_inv of diagonal matrix A0_inv
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// and the update matrix Ar
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for (i = 0; i < M; i++) {
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A0[i*M + i] = A[i*M + i];
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A0_inv[i*M + i] = 1.0/A[i*M + i];
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Ar_index[i] = i+1; // ! First column needs to start with 1 !
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for (j = 0; j < M; j++) {
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Ar[i*M + j] = A[i*M + j] - A0[i*M + j];
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}
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}
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// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
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MaponiA3(A0_inv, M, M, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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// Deallocate all vectors and matrices
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delete [] A, A0, A0_inv, Ar, Ar_index;
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return 0;
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}
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59
tests/fMaponiA3_test_3x3_3.f90
Normal file
59
tests/fMaponiA3_test_3x3_3.f90
Normal file
@ -0,0 +1,59 @@
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program Interface_test
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use Sherman_Morrison
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implicit none
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integer i, j !! Iterators
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integer(c_int) :: Dim, N_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: A, S, Updates
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real(c_double), dimension(:,:), allocatable :: S_inv
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Dim = 3
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N_updates = 3
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allocate(Updates_index(Dim), A(Dim,Dim), S(Dim,Dim), Updates(Dim,Dim), S_inv(Dim,Dim))
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!! Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A(1,1) = 1.0d0
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A(1,2) = 1.0d0
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A(1,3) = -1.0d0
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A(2,1) = 1.0d0
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A(2,2) = 1.0d0
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A(2,3) = 0.0d0
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A(3,1) = -1.0d0
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A(3,2) = 0.0d0
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A(3,3) = -1.0d0
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do i=1,Dim
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do j=1,Dim
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write(*,"(F3.0,3X)", advance="no") A(i,j)
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end do
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write(*,*)
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end do
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write(*,*)
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!! Prepare the diagonal matrix S and the update matrix Updates
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do i=1,Dim
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Updates_index(i) = i
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do j=1,Dim
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if (i == j) then
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S(i,j) = A(i,j)
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S_inv(i,j) = 1.0d0 / S(i,j)
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else
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S(i,j) = 0.0d0
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S_inv(i,j) = 0.0d0
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end if
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Updates(i,j) = A(i,j) - S(i,j)
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end do
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end do
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call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
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do i=1,Dim
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do j=1,Dim
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write(*,"(F3.0,3X)", advance="no") S_inv(i,j)
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end do
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write(*,*)
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end do
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deallocate(Updates_index, A, S, Updates, S_inv)
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end program
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151
tests/fMaponiA3_test_4x4_2.f90
Normal file
151
tests/fMaponiA3_test_4x4_2.f90
Normal file
@ -0,0 +1,151 @@
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program Interface_test
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use Sherman_Morrison
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use Helpers
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implicit none
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integer i, j, col !! Iterators
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integer(c_int) :: Dim, N_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: S, A, Updates
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real(c_double), dimension(:,:), allocatable :: S_inv, S_inv_t, A_inv
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Dim = 4
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N_updates = 2
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allocate( S(Dim,Dim), S_inv(Dim,Dim), S_inv_t(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), &
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Updates(Dim,N_updates), Updates_index(N_updates))
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!! Initialize S, S_inv, A and A_inv
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S(1,1) = 1.0d0
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S(1,2) = 0.0d0
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S(1,3) = 1.0d0
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S(1,4) = -1.0d0
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S(2,1) = 0.0d0
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S(2,2) = 1.0d0
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S(2,3) = 1.0d0
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S(2,4) = 0.0d0
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S(3,1) = -1.0d0
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S(3,2) = 0.0d0
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S(3,3) = -1.0d0
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S(3,4) = 0.0d0
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S(4,1) = 1.0d0
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S(4,2) = 1.0d0
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S(4,3) = 1.0d0
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S(4,4) = 1.0d0
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S_inv(1,1) = 1.0d0
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S_inv(1,2) = -1.0d0
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S_inv(1,3) = 1.0d0
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S_inv(1,4) = 1.0d0
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S_inv(2,1) = 1.0d0
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S_inv(2,2) = 0.0d0
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S_inv(2,3) = 2.0d0
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S_inv(2,4) = 1.0d0
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S_inv(3,1) = -1.0d0
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S_inv(3,2) = 1.0d0
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S_inv(3,3) = -2.0d0
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S_inv(3,4) = -1.0d0
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S_inv(4,1) = -1.0d0
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S_inv(4,2) = 0.0d0
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S_inv(4,3) = -1.0d0
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S_inv(4,4) = 0.0d0
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A(1,1) = 1.0d0
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A(1,2) = 0.0d0
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A(1,3) = 1.0d0
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A(1,4) = -1.0d0
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A(2,1) = 0.0d0
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A(2,2) = -1.0d0
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A(2,3) = 1.0d0
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A(2,4) = -1.0d0
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A(3,1) = -1.0d0
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A(3,2) = 0.0d0
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A(3,3) = -1.0d0
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A(3,4) = 0.0d0
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A(4,1) = 1.0d0
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A(4,2) = 1.0d0
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A(4,3) = 1.0d0
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A(4,4) = 1.0d0
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A_inv(1,1) = 0.0d0
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A_inv(1,2) = -1.0d0
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A_inv(1,3) = -2.0d0
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A_inv(1,4) = -1.0d0
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A_inv(2,1) = 1.0d0
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A_inv(2,2) = 0.0d0
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A_inv(2,3) = 2.0d0
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A_inv(2,4) = 1.0d0
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A_inv(3,1) = 0.0d0
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A_inv(3,2) = 1.0d0
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A_inv(3,3) = 1.0d0
|
||||
A_inv(3,4) = 1.0d0
|
||||
A_inv(4,1) = -1.0d0
|
||||
A_inv(4,2) = 0.0d0
|
||||
A_inv(4,3) = -1.0d0
|
||||
A_inv(4,4) = 0.0d0
|
||||
|
||||
!! Prepare Updates and Updates_index
|
||||
Updates(1,1) = 0
|
||||
Updates(1,2) = 0
|
||||
Updates(2,1) = -2
|
||||
Updates(2,2) = -1
|
||||
Updates(3,1) = 0
|
||||
Updates(3,2) = 0
|
||||
Updates(4,1) = 0
|
||||
Updates(4,2) = 0
|
||||
|
||||
Updates_index(1) = 2
|
||||
Updates_index(2) = 4
|
||||
|
||||
!! Write current S and S_inv to file for check in Octave
|
||||
open(unit = 2000, file = "Slater_old.dat")
|
||||
open(unit = 3000, file = "Slater_old_inv.dat")
|
||||
do i=1,dim
|
||||
do j=1,dim
|
||||
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
||||
end do
|
||||
write(2000,*)
|
||||
write(3000,*)
|
||||
end do
|
||||
close(2000)
|
||||
close(3000)
|
||||
|
||||
!! Write Updates to file to check
|
||||
open(unit = 2000, file = "Updates.dat")
|
||||
do i=1,dim
|
||||
do j=1,n_updates
|
||||
write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
|
||||
end do
|
||||
write(2000,*)
|
||||
end do
|
||||
close(2000)
|
||||
|
||||
!! Update S
|
||||
do i=1,N_updates
|
||||
do j=1,Dim
|
||||
col = Updates_index(i)
|
||||
S(j,col) = S(j,col) + Updates(j,i)
|
||||
end do
|
||||
end do
|
||||
|
||||
!! Update S_inv
|
||||
call Transpose(S_inv, S_inv_t, Dim)
|
||||
call MaponiA3(S_inv_t, Dim, N_updates, Updates, Updates_index)
|
||||
call Transpose(S_inv_t, S_inv, Dim)
|
||||
|
||||
!! Write new S and S_inv to file for check in Octave
|
||||
open(unit = 4000, file = "Slater.dat")
|
||||
open(unit = 5000, file = "Slater_inv.dat")
|
||||
do i=1,dim
|
||||
do j=1,dim
|
||||
write(4000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||
write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
||||
end do
|
||||
write(4000,*)
|
||||
write(5000,*)
|
||||
end do
|
||||
close(4000)
|
||||
close(5000)
|
||||
|
||||
deallocate(Updates_index, A, A_inv, S, Updates, S_inv)
|
||||
end program
|
||||
Loading…
Reference in New Issue
Block a user