mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
The algorithm now works for the following 4x4 example with 2 updates:
S = [1,0,1,-1; 0,1,1,0; -1,0,-1,0; 1,1,1,1] S_inv = [1,-1,1,1; 1,0,2,1; -1,1,-2,-1; -1,0,-1,0] u1 = [0,-2,0,0] u2 = [0,-1,0,0] upd_idx = [2,4] To go from Maponi's examples where the number of updates is always equal to the the dimension of the matrix, and the decomposition is always diagonal, to cases with a non-diagonal decomposition and a number of updates unequal to its size, the following changed needed to be made: * in the calculation of the {y0k} an extra inner for-loop needs to be added to make it a full matrix-vector multiplication due to the fact that A0 is not a diagonal matrix * in some places the use of the update-order vector p needs the be replaced with that of upd_idx to make sure the correct component of the ylk is selected and the proper rank-1 matrices are constructed * when a matrix is passed from Fortran to C++ with 2D adressing, it is passed in colum-major order. The passed matrix needs to be transposed before passing to C++. Doing this inside the algorithm will break compatibility with called from C/C++.
This commit is contained in:
parent
5b56a8e8a7
commit
8d63dd1701
2
.gitignore
vendored
2
.gitignore
vendored
@ -4,5 +4,5 @@
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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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Slater*
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Updates*
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21
Helpers.hpp
21
Helpers.hpp
@ -37,9 +37,14 @@ template<typename T>
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void showMatrix(T *matrix, unsigned int M, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < M; i++) {
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cout << "[ ";
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cout << "[";
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for (unsigned int j = 0; j < M; j++) {
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cout << matrix[i*M+j] << " ";
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if (matrix[i*M+j] >= 0) {
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cout << " " << matrix[i*M+j];
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}
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else {
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cout << " " << matrix[i*M+j];
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}
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}
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cout << " ]" << endl;
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}
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@ -59,6 +64,17 @@ void showMatrixT(T **matrix, unsigned int size, string name) {
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cout << endl;
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}
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template<typename T>
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T *transpose(T *A, unsigned int M) {
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T *B = new T[M*M];
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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B[i*M + j] = A[i + j*M];
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}
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}
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return B;
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}
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template<typename T>
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T *matMul(T *A, T *B, unsigned int M) {
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T *C = new T[M*M];
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@ -72,7 +88,6 @@ T *matMul(T *A, T *B, unsigned int M) {
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return C;
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}
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template<typename T1, typename T2>
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T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
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T1 *C = new T1[M*M];
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68
Makefile
68
Makefile
@ -1,56 +1,64 @@
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# ARCH = -xCORE-AVX2
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## Used compilers
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H5CXX = h5c++
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CXX = clang++
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FC = flang
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## Compiler flags
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CXXFLAGS = -O0
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FFLAGS = -O0
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## Compiler flags & common obs & libs
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CXXFLAGS = -O0 -debug full -traceback
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FFLAGS = -O0 -debug full -traceback
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FLIBS = -lstdc++
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OBJS = SM_MaponiA3.o
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## Deps & objs for C++ cMaponiA3_test
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cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
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cMaponiA3_testOBJ = cMaponiA3_test.o SM_MaponiA3.o
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## Deps & objs for Fortran fMaponiA3_test
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fMaponiA3_testDEP = fMaponiA3_test.f90 SM_MaponiA3_mod.f90
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fMaponiA3_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fMaponiA3_test.o
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fMaponiA3_testLIB = -lstdc++
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## Deps & objs for C++ cMaponiA3_test_3x3_3
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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## Deps & objs for Fortran fMaponiA3_test_3x3_3
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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## Deps & objs for Fortran fMaponiA3_test_4x4_2
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fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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## Deps & objs for Fortran QMCChem_dataset_test
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QMCChem_dataset_testDEP = QMCChem_dataset_test.f90 SM_MaponiA3_mod.f90 Utils_mod.f90
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QMCChem_dataset_testOBJ = SM_MaponiA3.o Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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QMCChem_dataset_testLIB = -lstdc++
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QMCChem_dataset_testOBJ = Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Compile recipes for C++ cMaponiA3_test
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%.o: %.cpp $(cMaponiA3_testDEP)
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## Default build target: build everything
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all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test
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## Compile recipes for C++
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%.o: %.cpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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## Compile recepies for Fortran fMaponiA3_test
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%.o: %.f90 $(fMaponiA3_testDEP)
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## Compile recepies for Fortran
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%.o: %.f90
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$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
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## Explicit recipe to trigger rebuild and relinking when headerfile is changed
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SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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## Build tagets
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.PHONY: all clean distclean
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all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test tests/test
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clean:
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@rm -vf *.o *.mod
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distclean: clean
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@rm -vf cMaponiA3_test fMaponiA3_test QMCChem_dataset_test Slater_* Updates.dat
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@rm -vf cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 QMCChem_dataset_test Slater_* Updates.dat
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## Linking the C++ example program
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cMaponiA3_test: $(cMaponiA3_testOBJ)
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cMaponiA3_test_3x3_3: $(cMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
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fMaponiA3_test: $(fMaponiA3_testOBJ)
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$(FC) $(ARCH) $(FFLAGS) $(fMaponiA3_testLIB) -o $@ $^
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## Linking Fortran example program calling the C++ function
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fMaponiA3_test_3x3_3: $(fMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
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QMCChem_dataset_test: $(QMCChem_dataset_testOBJ)
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$(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^
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fMaponiA3_test_4x4_2: $(fMaponiA3_test_4x4_2OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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tests/test: tests/test.cpp SM_MaponiA3.o
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$(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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@ -7,7 +7,7 @@ program QMCChem_dataset_test
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integer :: i, j, col !! Iterators
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integer :: cycle_id, dim, n_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans, Updates
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call Read_dataset("test.dataset.dat", &
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cycle_id, &
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@ -18,13 +18,20 @@ program QMCChem_dataset_test
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Updates_index, &
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Updates)
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allocate(S_inv_trans(dim,dim))
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do i=1,dim
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do j=1,dim
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S_inv_trans(i,j) = S_inv(j,i)
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end do
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end do
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!! Write current S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_old.dat")
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open(unit = 3000, file = "Slater_old_inv.dat")
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do i=1,dim
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do j=1,dim
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write(2000,"(E23.15, 1X)", advance="no") S(i,j)
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write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
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write(3000,"(E23.15, 1X)", advance="no") S_inv_trans(i,j)
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end do
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write(2000,*)
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write(3000,*)
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@ -51,7 +58,7 @@ program QMCChem_dataset_test
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end do
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!! Send S_inv and Updates to MaponiA3 algo
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call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index)
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call MaponiA3(S_inv_trans, dim, n_updates, Updates, Updates_index)
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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@ -64,7 +71,6 @@ program QMCChem_dataset_test
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write(4000,*)
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write(5000,*)
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end do
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close(4000)
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close(5000)
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@ -2,11 +2,11 @@ Sold = dlmread('Slater_old.dat');
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Sold_inv = dlmread('Slater_old_inv.dat');
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S = dlmread('Slater.dat');
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S_inv = dlmread('Slater_inv.dat');
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det(Sold*transpose(Sold_inv))
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trace(Sold*transpose(Sold_inv))
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norm(Sold*transpose(Sold_inv))
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det(S*transpose(S_inv))
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trace(S*transpose(S_inv))
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norm(S*transpose(S_inv))
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det(Sold*Sold_inv)
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trace(Sold*Sold_inv)
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norm(Sold*Sold_inv)
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det(S*S_inv)
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trace(S*S_inv)
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norm(S*S_inv)
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@ -30,52 +30,28 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (k = 1; k < N_updates + 1; k++) {
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1)+(j-1)*Dim]
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* Updates[(k-1)*Dim+(j-1)];
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ylk[0][k][i] += Slater_inv[(i-1) + (j-1)*Dim]
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* Updates[(k-1)*Dim + (j-1)];
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}
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}
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}
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cout << endl;
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cout << "y0k = " << endl;
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for (k = 1; k < N_updates + 1; k++) {
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cout << "[ ";
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for (i = 1; i < Dim + 1; i++) {
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cout << ylk[0][k][i] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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cout << endl;
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cout << "EVERYTHING LOOKS CORRECT UPTO THIS POINT" << endl;
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cout << "NEXT STEP: COMP. YLKs FROM Y0Ks" << endl << endl;
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showVector(p, N_updates + 1, "p");
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showVector(Updates_index, N_updates, "Updates_index");
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// Calculate all the ylk from the y0k
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for (l = 1; l < N_updates; l++) {
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for (j = l; j < N_updates + 1; j++) {
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component = Updates_index[p[j] - 1];
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cout << component << endl;
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breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
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}
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showVector(breakdown, N_updates+1, "breakdown");
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lbar = getMaxIndex(breakdown, N_updates + 1);
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cout << "lbar = " << lbar << endl;
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// Reset breakdown back to 0 for next round to avoid case where its first element is always the largest
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// Reset breakdown back to 0 for next round to avoid case where its
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// first element is always the largest
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for (i = 0; i < N_updates + 1; i++) {
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breakdown[i] = 0;
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}
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cout << "l = " << l << endl;
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cout << "p[l] = " << p[l] << endl;
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cout << "p[lbar] = " << p[lbar] << endl;
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tmp = p[l];
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p[l] = p[lbar];
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p[lbar] = tmp;
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component = Updates_index[p[l] - 1];
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cout << "component = " << component << endl;
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beta = 1 + ylk[l - 1][p[l]][component];
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if (beta == 0) {
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cout << "Break-down occured. Exiting..." << endl;
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@ -83,7 +59,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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for (k = l + 1; k < N_updates + 1; k++) {
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alpha = ylk[l - 1][p[k]][component] / beta;
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cout << "alpha = " << alpha << endl;
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for (i = 1; i < Dim + 1; i++) {
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ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i];
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}
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@ -95,19 +70,23 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
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double *copy = Slater_inv;
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Slater_inv = transpose(Slater_inv, Dim);
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// Construct A-inverse from A0-inverse and the ylk
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for (l = 0; l < N_updates; l++) {
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k = l + 1;
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component = Updates_index[p[k] - 1];
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for (l = 0; l < N_updates; l++) { // l = 0, 1
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k = l + 1; // k = 1, 2
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component = Updates_index[p[k] - 1]; // comp = 2, 4
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beta = 1 + ylk[l][p[k]][component];
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i * Dim + j] = (i == j) - (j == p[k]-1) * ylk[l][p[k]][i + 1] / beta;
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Al[i * Dim + j] = (i == j) - (j == component - 1) * ylk[l][p[k]][i + 1] / beta;
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}
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}
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Slater_inv = matMul(Al, Slater_inv, Dim);
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}
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Slater_inv = transpose(Slater_inv, Dim);
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// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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BIN
fMaponiA3_test_4x4_2
Executable file
BIN
fMaponiA3_test_4x4_2
Executable file
Binary file not shown.
@ -96,39 +96,19 @@ program Interface_test
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Updates_index(1) = 2
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Updates_index(2) = 4
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write(*,*)
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write(*,*) "Old S = "
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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(i,j)
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!! Write current S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_old.dat")
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open(unit = 3000, file = "Slater_old_inv.dat")
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do i=1,dim
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do j=1,dim
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write(2000,"(E23.15, 1X)", advance="no") S(i,j)
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write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
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end do
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write(*,*)
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write(2000,*)
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write(3000,*)
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end do
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write(*,*)
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write(*,*) "Old S_inv = "
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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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write(*,*)
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write(*,*) "Updates = "
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do i=1,Dim
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do j=1,N_updates
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write(*,"(F3.0,3X)", advance="no") Updates(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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write(*,*) "Updates_index = "
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do i=1,N_updates
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write(*,"(I1,3X)", advance="no") Updates_index(i)
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end do
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write(*,*)
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close(2000)
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close(3000)
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!! Update S
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do i=1,N_updates
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@ -141,43 +121,19 @@ program Interface_test
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!! Update S_inv
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call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
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write(*,*)
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write(*,*)
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write(*,*) "New computed S = "
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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(i,j)
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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open(unit = 5000, file = "Slater_inv.dat")
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do i=1,dim
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do j=1,dim
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write(4000,"(E23.15, 1X)", advance="no") S(i,j)
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write(5000,"(E23.15, 1X)", 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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write(*,*)
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write(*,*) "New actual S = "
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do i=1,Dim
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do j=1,Dim
|
||||
write(*,"(F3.0,3X)", advance="no") A(i,j)
|
||||
end do
|
||||
write(*,*)
|
||||
end do
|
||||
|
||||
write(*,*)
|
||||
write(*,*)
|
||||
write(*,*) "New computed S_inv = "
|
||||
do i=1,Dim
|
||||
do j=1,Dim
|
||||
write(*,"(F3.0,3X)", advance="no") S_inv(i,j)
|
||||
end do
|
||||
write(*,*)
|
||||
end do
|
||||
|
||||
write(*,*)
|
||||
write(*,*) "New actual S_inv = "
|
||||
do i=1,Dim
|
||||
do j=1,Dim
|
||||
write(*,"(F3.0,3X)", advance="no") A_inv(i,j)
|
||||
end do
|
||||
write(*,*)
|
||||
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