diff --git a/.gitignore b/.gitignore index d36ee77..ef210b4 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,10 @@ *.o *.mod .vscode -cMaponiA3_test -fMaponiA3_test +cMaponiA3_test* +fMaponiA3_test* QMCChem_dataset_test - +Slater* +Updates* +tests/test +datasets.hdf5 \ No newline at end of file diff --git a/Helpers.hpp b/Helpers.hpp index d0e6ac5..3c361de 100644 --- a/Helpers.hpp +++ b/Helpers.hpp @@ -37,9 +37,14 @@ template void showMatrix(T *matrix, unsigned int M, string name) { cout << name << " = " << endl; for (unsigned int i = 0; i < M; i++) { - cout << "[ "; + cout << "["; for (unsigned int j = 0; j < M; j++) { - cout << matrix[i*M+j] << " "; + if (matrix[i*M+j] >= 0) { + cout << " " << matrix[i*M+j]; + } + else { + cout << " " << matrix[i*M+j]; + } } cout << " ]" << endl; } @@ -59,6 +64,17 @@ void showMatrixT(T **matrix, unsigned int size, string name) { cout << endl; } +template +T *transpose(T *A, unsigned int M) { + T *B = new T[M*M]; + for (unsigned int i = 0; i < M; i++) { + for (unsigned int j = 0; j < M; j++) { + B[i*M + j] = A[i + j*M]; + } + } + return B; +} + template T *matMul(T *A, T *B, unsigned int M) { T *C = new T[M*M]; @@ -72,7 +88,6 @@ T *matMul(T *A, T *B, unsigned int M) { return C; } - template T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) { T1 *C = new T1[M*M]; diff --git a/Makefile b/Makefile index 4d2890d..5e01a20 100644 --- a/Makefile +++ b/Makefile @@ -1,56 +1,67 @@ +# ARCH = -xCORE-AVX2 + ## Used compilers H5CXX = h5c++ CXX = clang++ FC = flang -## Compiler flags -CXXFLAGS = -O0 -FFLAGS = -O0 +## Compiler flags & common obs & libs +CXXFLAGS = -O0 #-debug full -traceback +FFLAGS = -O0 #-debug full -traceback +FLIBS = -lstdc++ +OBJS = SM_MaponiA3.o -## Deps & objs for C++ cMaponiA3_test -cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp -cMaponiA3_testOBJ = cMaponiA3_test.o SM_MaponiA3.o +## Deps & objs for C++ cMaponiA3_test_3x3_3 +cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o +fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o +fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o +QMCChem_dataset_testOBJ = Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o -## Deps & objs for Fortran fMaponiA3_test -fMaponiA3_testDEP = fMaponiA3_test.f90 SM_MaponiA3_mod.f90 -fMaponiA3_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fMaponiA3_test.o -fMaponiA3_testLIB = -lstdc++ -## Deps & objs for Fortran QMCChem_dataset_test -QMCChem_dataset_testDEP = QMCChem_dataset_test.f90 SM_MaponiA3_mod.f90 Utils_mod.f90 -QMCChem_dataset_testOBJ = SM_MaponiA3.o Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o -QMCChem_dataset_testLIB = -lstdc++ +## Default build target: build everything +all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test tests/test -## Compile recipes for C++ cMaponiA3_test -%.o: %.cpp $(cMaponiA3_testDEP) + +## Compile recipes for C++ +%.o: %.cpp $(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $< -## Compile recepies for Fortran fMaponiA3_test -%.o: %.f90 $(fMaponiA3_testDEP) +## Compile recepies for Fortran +%.o: %.f90 $(FC) $(ARCH) $(FFLAGS) -c -o $@ $< +## Explicit recipe to trigger rebuild and relinking when headerfile is changed +SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp + $(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $< + + ## Build tagets .PHONY: all clean distclean -all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test tests/test - clean: @rm -vf *.o *.mod distclean: clean - @rm -vf cMaponiA3_test fMaponiA3_test QMCChem_dataset_test + @rm -vf cMaponiA3_test_3x3_3 \ + fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 \ + QMCChem_dataset_test \ + Slater* Updates.dat \ + tests/test + ## Linking the C++ example program -cMaponiA3_test: $(cMaponiA3_testOBJ) +cMaponiA3_test_3x3_3: $(cMaponiA3_test_3x3_3OBJ) $(OBJS) $(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^ -## Linking Fortran example program calling the C++ function 'Sherman_Morrison()' -fMaponiA3_test: $(fMaponiA3_testOBJ) - $(FC) $(ARCH) $(FFLAGS) $(fMaponiA3_testLIB) -o $@ $^ +## Linking Fortran example program calling the C++ function +fMaponiA3_test_3x3_3: $(fMaponiA3_test_3x3_3OBJ) $(OBJS) + $(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^ -## Linking Fortran example program calling the C++ function 'Sherman_Morrison()' -QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) - $(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^ +fMaponiA3_test_4x4_2: $(fMaponiA3_test_4x4_2OBJ) $(OBJS) + $(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^ + +QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS) + $(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^ tests/test: tests/test.cpp SM_MaponiA3.o $(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^ diff --git a/Octave-tests/SMMaponiA3.m b/Octave-tests/SMMaponiA3.m index 5779bd9..50dc16f 100644 --- a/Octave-tests/SMMaponiA3.m +++ b/Octave-tests/SMMaponiA3.m @@ -2,12 +2,12 @@ ## p. 283, doi:10.1016/j.laa.2006.07.007 clc ## Clear the screen -## Define the matrix to be inverted. This is example 8 from the paper -## In the future this matrix needs to be read from the function call arguments -A=[1,1,-1; ... - 1,1,0; ... - -1,0,-1]; -A0=diag(diag(A)); ## The diagonal part of A +### Define the matrix to be inverted. This is example 8 from the paper +### In the future this matrix needs to be read from the function call arguments +#A=[1,1,-1; ... +# 1,1,0; ... +# -1,0,-1]; +#A0=diag(diag(A)); ## The diagonal part of A ### The modified example that gives all singular updates at some point #A=[1,1,1; ... @@ -17,10 +17,18 @@ A0=diag(diag(A)); ## The diagonal part of A ### A square uniform distributed random integer matrix with entries in [-1,1] #do -# A=randi([-1,1],3,3); +# A=randi([-1,1],4,4); # A0=diag(diag(A)); ## The diagonal part of A #until (det(A)!=0 && det(A0)!=0) ## We need both matrices to be simultaniously non-singular +## Define the matrix to be inverted. This is example 8 from the paper +## In the future this matrix needs to be read from the function call arguments +A=[1,0, 1,-1; ... + 0, 1, 1, 0; ... + -1,0,-1, 0; ... + 1,1, 1, 1]; +A0=diag(diag(A)); ## The diagonal part of A + ### A square uniform distributed random float matrix with entries in (0,1) #do # A=rand(5); @@ -35,6 +43,7 @@ Ainv=zeros(nCols,nCols); ylk=zeros(nCols,nCols,nCols); p=zeros(nCols,1); breakdown=zeros(nCols,1); +cutOff=1e-10 A,A0 printf("Determinant of A is: %d\n",det(A)) @@ -109,4 +118,4 @@ else printf("Still not found. Giving up!\n"); IdTest endif -endif \ No newline at end of file +endif diff --git a/QMCChem_dataset_test.f90 b/QMCChem_dataset_test.f90 index d53bd01..5fe549a 100644 --- a/QMCChem_dataset_test.f90 +++ b/QMCChem_dataset_test.f90 @@ -7,9 +7,10 @@ program QMCChem_dataset_test integer :: i, j, col !! Iterators integer :: cycle_id, dim, n_updates integer(c_int), dimension(:), allocatable :: Updates_index - real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates + real(c_double), dimension(:,:), allocatable :: Updates + real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans - call Read_dataset("test.dataset.dat", & + call Read_dataset("dataset.dat", & cycle_id, & dim, & n_updates, & @@ -17,10 +18,10 @@ program QMCChem_dataset_test S_inv, & Updates_index, & Updates) - + !! Write current S and S_inv to file for check in Octave open(unit = 2000, file = "Slater_old.dat") - open(unit = 3000, file = "Slater_inv_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) @@ -29,38 +30,43 @@ program QMCChem_dataset_test write(2000,*) write(3000,*) end do - call flush(2000) - call flush(3000) close(2000) close(3000) - !! Send S, S_inv and Updates to MaponiA3 algo - call MaponiA3(S, S_inv, dim, n_updates, Updates, Updates_index) + !! 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 itself + !! Update S do j=1,n_updates do i=1,dim col = Updates_index(j) - S(i,col) = S(i,col) + Updates(i,col) + S(i,col) = S(i,col) + Updates(i,j) end do end do + !! Update S_inv + call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index) + !! Write new S and S_inv to file for check in Octave - open(unit = 2000, file = "Slater_new.dat") - open(unit = 3000, file = "Slater_inv_new.dat") + open(unit = 4000, file = "Slater.dat") + open(unit = 5000, file = "Slater_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) + write(4000,"(E23.15, 1X)", advance="no") S(i,j) + write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j) end do - write(2000,*) - write(3000,*) + write(4000,*) + write(5000,*) end do - call flush(2000) - call flush(3000) - - close(2000) - close(3000) + close(4000) + close(5000) deallocate(S, S_inv, Updates, Updates_index) end program diff --git a/QMCChem_dataset_test.m b/QMCChem_dataset_test.m new file mode 100644 index 0000000..2861551 --- /dev/null +++ b/QMCChem_dataset_test.m @@ -0,0 +1,20 @@ +Sold = dlmread('Slater_old.dat'); +Sold_inv = dlmread('Slater_old_inv.dat'); +S = dlmread('Slater.dat'); +S_inv = dlmread('Slater_inv.dat'); + +printf("\n") +printf("======================================\n") +printf("OLD Slater-matrix and inverse\n") +printf("--------------------------------------\n") +printf("Determinant of S x S_inv : %f\n", det(Sold*Sold_inv)) +printf("Trace of S x S_inv : %f\n", trace(Sold*Sold_inv)) +printf("Norm of S x S_inv : %f\n", norm(Sold*Sold_inv)) + +printf("\n") +printf("NEW Slater-matrix and inverse\n") +printf("--------------------------------------\n") +printf("Determinant of S x S_inv : %f\n", det(S*S_inv)) +printf("Trace of S x S_inv : %f\n", trace(S*S_inv)) +printf("Norm of S x S_inv : %f\n", norm(S*S_inv)) +printf("======================================\n") diff --git a/SM_MaponiA3.cpp b/SM_MaponiA3.cpp index f24a831..73f4d6b 100644 --- a/SM_MaponiA3.cpp +++ b/SM_MaponiA3.cpp @@ -4,54 +4,62 @@ #include "SM_MaponiA3.hpp" #include "Helpers.hpp" -void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, - unsigned int N_updates, double *Updates, - unsigned int *Updates_index) { +void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, + double *Updates, unsigned int *Updates_index) { - unsigned int k, l, lbar, i, j, tmp = M; - unsigned int *p = new unsigned int[M + 1]; + unsigned int k, l, lbar, i, j, tmp, component; + unsigned int *p = new unsigned int[N_updates + 1]; double alpha, beta; - double *breakdown = new double[M + 1]; - double *Al = new double[M * M]; + double *breakdown = new double[N_updates + 1]; + double *Al = new double[Dim * Dim]; p[0] = 0; - for (i = 0; i < M; i++) { + for (i = 0; i < N_updates; i++) { p[i + 1] = i + 1; } // Declare auxiliary solution matrix ylk - double ***ylk = new double **[M]; - for (l = 0; l < M; l++) { - ylk[l] = new double *[M + 1]; - for (k = 0; k < M + 1; k++) { - ylk[l][k] = new double[M + 1] {0}; + double ***ylk = new double **[N_updates]; + for (l = 0; l < N_updates; l++) { + ylk[l] = new double *[N_updates + 1]; + for (k = 0; k < N_updates + 1; k++) { + ylk[l][k] = new double[Dim + 1] {0}; } } - - // Calculate all the y0k in M^2 multiplications instead of M^3 + + // Calculate the y0k for (k = 1; k < N_updates + 1; k++) { - for (i = 1; i < M + 1; i++) { - ylk[0][k][i] = - Slater_inv[(i - 1) * M + (i - 1)] * Updates[(i - 1) * M + (k - 1)]; + for (i = 1; i < Dim + 1; i++) { + for (j = 1; j < Dim + 1; j++) { + ylk[0][k][i] += Slater_inv[(i-1) + (j-1)*Dim] + * Updates[(k-1)*Dim + (j-1)]; + } } } // Calculate all the ylk from the y0k - for (l = 1; l < M; l++) { - for (j = l; j < M + 1; j++) { - breakdown[j] = abs(1 + ylk[l - 1][p[j]][p[j]]); + for (l = 1; l < N_updates; l++) { + for (j = l; j < N_updates + 1; j++) { + component = Updates_index[p[j] - 1]; + breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]); + } + lbar = getMaxIndex(breakdown, N_updates + 1); + // Reset breakdown back to 0 for next round to avoid case where its + // first element is always the largest + for (i = 0; i < N_updates + 1; i++) { + breakdown[i] = 0; } - lbar = getMaxIndex(breakdown, M + 1); tmp = p[l]; p[l] = p[lbar]; p[lbar] = tmp; - for (k = l + 1; k < M + 1; k++) { - beta = 1 + ylk[l - 1][p[l]][p[l]]; - if (beta == 0) { - cout << "Break-down condition occured. Exiting..." << endl; - exit; - } - for (i = 1; i < M + 1; i++) { - alpha = ylk[l - 1][p[k]][p[l]] / beta; + component = Updates_index[p[l] - 1]; + beta = 1 + ylk[l - 1][p[l]][component]; + if (beta == 0) { + cout << "Break-down occured. Exiting..." << endl; + exit; + } + for (k = l + 1; k < N_updates + 1; k++) { + alpha = ylk[l - 1][p[k]][component] / beta; + for (i = 1; i < Dim + 1; i++) { ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i]; } } @@ -62,27 +70,32 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, // a new pointer 'copy' that points to whereever 'Slater_inv' points to now. double *copy = Slater_inv; + Slater_inv = transpose(Slater_inv, Dim); + // Construct A-inverse from A0-inverse and the ylk - for (l = 0; l < M; l++) { - k = l + 1; - beta = 1 + ylk[l][p[k]][p[k]]; - for (i = 0; i < M; i++) { - for (j = 0; j < M; j++) { - Al[i * M + j] = (i == j) - (j == p[k]-1) * ylk[l][p[k]][i + 1] / beta; + for (l = 0; l < N_updates; l++) { // l = 0, 1 + k = l + 1; // k = 1, 2 + component = Updates_index[p[k] - 1]; // comp = 2, 4 + beta = 1 + ylk[l][p[k]][component]; + for (i = 0; i < Dim; i++) { + for (j = 0; j < Dim; j++) { + Al[i * Dim + j] = (i == j) - (j == component - 1) * ylk[l][p[k]][i + 1] / beta; } } - Slater_inv = matMul(Al, Slater_inv, M); + Slater_inv = matMul(Al, Slater_inv, Dim); } + Slater_inv = transpose(Slater_inv, Dim); + // Assign the new values of 'Slater_inv' to the old values in 'copy[][]' - for (i = 0; i < M; i++) { - for (j = 0; j < M; j++) { - copy[i * M + j] = Slater_inv[i * M + j]; + for (i = 0; i < Dim; i++) { + for (j = 0; j < Dim; j++) { + copy[i * Dim + j] = Slater_inv[i * Dim + j]; } } - for (l = 0; l < M; l++) { - for (k = 0; k < M + 1; k++) { + for (l = 0; l < N_updates; l++) { + for (k = 0; k < N_updates + 1; k++) { delete[] ylk[l][k]; } delete[] ylk[l]; @@ -92,11 +105,11 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, } extern "C" { - void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim, + void MaponiA3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index) { - MaponiA3(*linSlater0, *linSlater_inv, *Dim, - *N_updates, *linUpdates, - *Updates_index); + MaponiA3(*linSlater_inv, *Dim, + *N_updates, *linUpdates, + *Updates_index); } } diff --git a/SM_MaponiA3.hpp b/SM_MaponiA3.hpp index 305a2a9..8d8867a 100644 --- a/SM_MaponiA3.hpp +++ b/SM_MaponiA3.hpp @@ -1,3 +1,3 @@ -void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, +void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index); diff --git a/SM_MaponiA3_mod.f90 b/SM_MaponiA3_mod.f90 index d0d8a4c..e672372 100644 --- a/SM_MaponiA3_mod.f90 +++ b/SM_MaponiA3_mod.f90 @@ -1,10 +1,10 @@ module Sherman_Morrison interface - subroutine MaponiA3(Slater0, Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f") + subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f") use, intrinsic :: iso_c_binding, only : c_int, c_double integer(c_int), intent(in) :: dim, n_updates integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index - real(c_double), dimension(:,:), allocatable, intent(in) :: Slater0, Updates + real(c_double), dimension(:,:), allocatable, intent(in) :: Updates real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv end subroutine MaponiA3 end interface diff --git a/Utils_mod.f90 b/Utils_mod.f90 index d933dd8..dd1c364 100644 --- a/Utils_mod.f90 +++ b/Utils_mod.f90 @@ -1,8 +1,14 @@ module Utils implicit none contains - subroutine Read_dataset(filename, cycle_id, dim, n_updates, & - S, S_inv, Updates_index, Updates) + subroutine Read_dataset(filename, & + cycle_id, & + dim, & + n_updates, & + S, & + S_inv, & + Updates_index, & + Updates) use, intrinsic :: iso_c_binding, only : c_int, c_double implicit none @@ -14,34 +20,37 @@ module Utils integer :: i, j character (len = 32) :: ignore - !! Start of reading the dataset from file + !! Start reading dataset from file open(unit = 1000, file = filename) read(1000,*) read(1000,*) ignore, cycle_id read(1000,*) ignore, dim read(1000,*) ignore,n_updates - - allocate(Updates_index(n_updates), S(dim,dim), & - S_inv(dim,dim), Updates(dim,n_updates)) + + !! Initialise the arrays + allocate(Updates_index(n_updates), & + S(dim,dim), & + S_inv(dim,dim), & + Updates(dim,n_updates)) !! Read S and S_inv read(1000,*) do i=1,dim do j=1,dim - read(1000,*) ignore, ignore, S(i,j), S_inv(i,j) + !! For some reason S_inv needs to be read transposed & + ! for S*S_inv to give the identity matrix + read(1000,*) ignore, ignore, S(i,j), S_inv(j,i) end do end do - !! Read the updates Updates and Updates_index + !! Read Updates and Updates_index do j=1,n_updates read(1000,*) ignore, Updates_index(j) do i=1,dim read(1000,*) ignore, Updates(i,j) end do end do - - read(1000,*) ignore - close(1000) !! End of reading the dataset from file + close(1000) end subroutine Read_dataset end module Utils \ No newline at end of file diff --git a/cMaponiA3_test.cpp b/cMaponiA3_test_3x3_3.cpp similarity index 96% rename from cMaponiA3_test.cpp rename to cMaponiA3_test_3x3_3.cpp index 0f0645e..8e9ffb4 100644 --- a/cMaponiA3_test.cpp +++ b/cMaponiA3_test_3x3_3.cpp @@ -48,7 +48,7 @@ int main() { // Define pointers dim and n_updates to use in Sherman-Morrison(...) function call unsigned int dim = M; unsigned int n_updates = M; - MaponiA3(A0, A0_inv, dim, n_updates, Ar, Ar_index); + MaponiA3(A0_inv, dim, n_updates, Ar, Ar_index); showMatrix(A0_inv, M, "A0_inv"); // Deallocate all vectors and matrices diff --git a/dataset.dat b/dataset.dat new file mode 100644 index 0000000..fce4db0 --- /dev/null +++ b/dataset.dat @@ -0,0 +1,513 @@ +#START_PACKET +#CYCLE_ID: 13 +#SLATER_MATRIX_DIM: 21 +#NUPDATES: 3 +#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * 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-0.161797225475311E+00 +#COL_UPDATE_INDEX: 21 +#COL_UPDATE_COMP_(01): -0.817385390400887E-01 +#COL_UPDATE_COMP_(02): 0.108162150718272E-02 +#COL_UPDATE_COMP_(03): 0.693925749510527E-02 +#COL_UPDATE_COMP_(04): 0.493063451722264E-02 +#COL_UPDATE_COMP_(05): -0.334013439714909E-01 +#COL_UPDATE_COMP_(06): 0.323923602700233E-01 +#COL_UPDATE_COMP_(07): 0.120032556355000E+00 +#COL_UPDATE_COMP_(08): -0.119067849591374E-01 +#COL_UPDATE_COMP_(09): -0.334841385483742E-01 +#COL_UPDATE_COMP_(10): 0.125436363741755E-01 +#COL_UPDATE_COMP_(11): -0.145120620727539E+00 +#COL_UPDATE_COMP_(12): -0.101416520774364E-01 +#COL_UPDATE_COMP_(13): -0.723919421434402E-01 +#COL_UPDATE_COMP_(14): 0.134314149618149E+00 +#COL_UPDATE_COMP_(15): -0.125767393037677E-01 +#COL_UPDATE_COMP_(16): 0.361425074515864E-03 +#COL_UPDATE_COMP_(17): -0.351854860782623E-01 +#COL_UPDATE_COMP_(18): -0.506495498120785E-01 +#COL_UPDATE_COMP_(19): -0.291761625558138E-01 +#COL_UPDATE_COMP_(20): -0.932136957999319E-03 +#COL_UPDATE_COMP_(21): -0.500183776021004E-01 +#END_PACKET \ No newline at end of file diff --git a/fMaponiA3_test.f90 b/fMaponiA3_test.f90 deleted file mode 100644 index b8c519c..0000000 --- a/fMaponiA3_test.f90 +++ /dev/null @@ -1,52 +0,0 @@ -program Interface_test - use Sherman_Morrison, only : MaponiA3 - use, intrinsic :: iso_c_binding, only : c_int, c_double - implicit none - - integer i, j !! Iterators - integer(c_int) :: dim, N_updates - integer(c_int), dimension(:), allocatable :: Ar_index - real(c_double), dimension(:,:), allocatable :: A, A0, Ar - real(c_double), dimension(:,:), allocatable :: A0_inv - - dim = 3 - N_updates = 3 - allocate(Ar_index(dim), A(dim,dim), A0(dim,dim), Ar(dim,dim), A0_inv(dim,dim)) - - !! Initialize A with M=3 and fill acc. to Eq. (17) from paper - A(1,1) = 1.0d0 - A(1,2) = 1.0d0 - A(1,3) = -1.0d0 - A(2,1) = 1.0d0 - A(2,2) = 1.0d0 - A(2,3) = 0.0d0 - A(3,1) = -1.0d0 - A(3,2) = 0.0d0 - A(3,3) = -1.0d0 - - !! Prepare the diagonal matrix A0 and the update matrix Ar - do i=1,dim - Ar_index(i) = i - do j=1,dim - if (i == j) then - A0(i,j) = A(i,j) - A0_inv(i,j) = 1.0d0 / A0(i,j) - else - A0(i,j) = 0.0d0 - A0_inv(i,j) = 0.0d0 - end if - Ar(i,j) = A(i,j) - A0(i,j) - end do - end do - - call MaponiA3(A0, A0_inv, dim, n_updates, Ar, Ar_index) - - do i=1,dim - do j=1,dim - write(*,"(F3.0,3X)", advance="no") A0_inv(i,j) - end do - write(*,*) - end do - - deallocate(Ar_index, A, A0, Ar, A0_inv) -end program diff --git a/fMaponiA3_test_3x3_3.f90 b/fMaponiA3_test_3x3_3.f90 new file mode 100644 index 0000000..f63d88a --- /dev/null +++ b/fMaponiA3_test_3x3_3.f90 @@ -0,0 +1,52 @@ +program Interface_test + use Sherman_Morrison, only : MaponiA3 + use, intrinsic :: iso_c_binding, only : c_int, c_double + implicit none + + integer i, j !! Iterators + integer(c_int) :: Dim, N_updates + integer(c_int), dimension(:), allocatable :: Updates_index + real(c_double), dimension(:,:), allocatable :: A, S, Updates + real(c_double), dimension(:,:), allocatable :: S_inv + + Dim = 3 + N_updates = 3 + allocate(Updates_index(Dim), A(Dim,Dim), S(Dim,Dim), Updates(Dim,Dim), S_inv(Dim,Dim)) + + !! Initialize A with M=3 and fill acc. to Eq. (17) from paper + A(1,1) = 1.0d0 + A(1,2) = 1.0d0 + A(1,3) = -1.0d0 + A(2,1) = 1.0d0 + A(2,2) = 1.0d0 + A(2,3) = 0.0d0 + A(3,1) = -1.0d0 + A(3,2) = 0.0d0 + A(3,3) = -1.0d0 + + !! Prepare the diagonal matrix S and the update matrix Updates + do i=1,Dim + Updates_index(i) = i + do j=1,Dim + if (i == j) then + S(i,j) = A(i,j) + S_inv(i,j) = 1.0d0 / S(i,j) + else + S(i,j) = 0.0d0 + S_inv(i,j) = 0.0d0 + end if + Updates(i,j) = A(i,j) - S(i,j) + end do + end do + + call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index) + + do i=1,Dim + do j=1,Dim + write(*,"(F3.0,3X)", advance="no") S_inv(i,j) + end do + write(*,*) + end do + + deallocate(Updates_index, A, S, Updates, S_inv) +end program diff --git a/fMaponiA3_test_4x4_2.f90 b/fMaponiA3_test_4x4_2.f90 new file mode 100644 index 0000000..2ca2350 --- /dev/null +++ b/fMaponiA3_test_4x4_2.f90 @@ -0,0 +1,139 @@ +program Interface_test + use Sherman_Morrison, only : MaponiA3 + use, intrinsic :: iso_c_binding, only : c_int, c_double + implicit none + + integer i, j, col !! Iterators + integer(c_int) :: Dim, N_updates + integer(c_int), dimension(:), allocatable :: Updates_index + real(c_double), dimension(:,:), allocatable :: S, A, Updates + real(c_double), dimension(:,:), allocatable :: S_inv, A_inv + + Dim = 4 + N_updates = 2 + allocate( S(Dim,Dim), S_inv(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), & + Updates(Dim,N_updates), Updates_index(N_updates)) + + !! Initialize S, S_inv, A and A_inv + S(1,1) = 1.0d0 + S(1,2) = 0.0d0 + S(1,3) = 1.0d0 + S(1,4) = -1.0d0 + S(2,1) = 0.0d0 + S(2,2) = 1.0d0 + S(2,3) = 1.0d0 + S(2,4) = 0.0d0 + S(3,1) = -1.0d0 + S(3,2) = 0.0d0 + S(3,3) = -1.0d0 + S(3,4) = 0.0d0 + S(4,1) = 1.0d0 + S(4,2) = 1.0d0 + S(4,3) = 1.0d0 + S(4,4) = 1.0d0 + + S_inv(1,1) = 1.0d0 + S_inv(1,2) = -1.0d0 + S_inv(1,3) = 1.0d0 + S_inv(1,4) = 1.0d0 + S_inv(2,1) = 1.0d0 + S_inv(2,2) = 0.0d0 + S_inv(2,3) = 2.0d0 + S_inv(2,4) = 1.0d0 + S_inv(3,1) = -1.0d0 + S_inv(3,2) = 1.0d0 + S_inv(3,3) = -2.0d0 + S_inv(3,4) = -1.0d0 + S_inv(4,1) = -1.0d0 + S_inv(4,2) = 0.0d0 + S_inv(4,3) = -1.0d0 + S_inv(4,4) = 0.0d0 + + A(1,1) = 1.0d0 + A(1,2) = 0.0d0 + A(1,3) = 1.0d0 + A(1,4) = -1.0d0 + A(2,1) = 0.0d0 + A(2,2) = -1.0d0 + A(2,3) = 1.0d0 + A(2,4) = -1.0d0 + A(3,1) = -1.0d0 + A(3,2) = 0.0d0 + A(3,3) = -1.0d0 + A(3,4) = 0.0d0 + A(4,1) = 1.0d0 + A(4,2) = 1.0d0 + A(4,3) = 1.0d0 + A(4,4) = 1.0d0 + + A_inv(1,1) = 0.0d0 + A_inv(1,2) = -1.0d0 + A_inv(1,3) = -2.0d0 + A_inv(1,4) = -1.0d0 + A_inv(2,1) = 1.0d0 + A_inv(2,2) = 0.0d0 + A_inv(2,3) = 2.0d0 + A_inv(2,4) = 1.0d0 + A_inv(3,1) = 0.0d0 + A_inv(3,2) = 1.0d0 + 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) + + !! 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 MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index) + + !! 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 diff --git a/test.dataset.dat b/test.dataset.dat index fce4db0..e69de29 100644 --- a/test.dataset.dat +++ b/test.dataset.dat @@ -1,513 +0,0 @@ -#START_PACKET -#CYCLE_ID: 13 -#SLATER_MATRIX_DIM: 21 -#NUPDATES: 3 -#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet -(01,01) -0.123240642249584E+00 0.311919238733319E+02 -(01,02) 0.150952935218811E+00 0.391211616261786E+02 -(01,03) 0.871514901518822E-01 0.230468185418855E+02 -(01,04) -0.150895461440086E+00 0.385544395586345E+02 -(01,05) -0.871202647686005E-01 0.233591113858616E+02 -(01,06) -0.123183816671371E+00 -0.312005871898339E+02 -(01,07) 0.100359566509724E+00 -0.751758654676229E+00 -(01,08) -0.135056734085083E+00 -0.440356424219148E+01 -(01,09) -0.744080543518066E-01 -0.157135293238612E+01 -(01,10) -0.120210982859135E+00 0.311608268850865E+01 -(01,11) -0.757721215486526E-01 0.269147143852639E+01 -(01,12) 0.525853671133518E-01 -0.295675853033276E+01 -(01,13) 0.102125488221645E+00 0.695722472661512E+01 -(01,14) -0.307190138846636E-01 -0.656548036745546E+01 -(01,15) 0.202103536576033E-01 0.357345834272637E+01 -(01,16) -0.211704343557358E+00 -0.127226560851769E+00 -(01,17) -0.152789223939180E-01 0.211510373691347E+01 -(01,18) -0.396802611649036E-01 0.225402683839516E+01 -(01,19) 0.156803593039513E+00 0.138095041843308E+00 -(01,20) 0.273103892803192E+00 0.144755926374198E+00 -(01,21) -0.666790679097176E-01 -0.129650521353452E+01 -(02,01) -0.383377403020859E+00 0.748881862107261E+02 -(02,02) 0.469519078731537E+00 0.913799202443389E+02 -(02,03) -0.271040737628937E+00 0.511079244308798E+02 -(02,04) 0.469401627779007E+00 0.908925159786654E+02 -(02,05) -0.271042704582214E+00 0.524296869618370E+02 -(02,06) 0.383267551660538E+00 -0.743781724291279E+02 -(02,07) 0.116775326430798E+00 -0.308858192791382E+01 -(02,08) -0.936452969908714E-01 -0.883914805747968E+01 -(02,09) 0.369134694337845E-01 -0.251520306199258E+01 -(02,10) -0.204805508255959E-01 0.120501905090525E+02 -(02,11) -0.173394829034805E-01 0.968749784123027E+01 -(02,12) -0.197960838675499E+00 -0.128360153025071E+02 -(02,13) 0.962643101811409E-01 0.124602848636645E+02 -(02,14) 0.274471193552017E+00 -0.108315097729706E+02 -(02,15) 0.145023554563522E+00 0.538637730088244E+01 -(02,16) -0.179225616157055E-01 -0.155954216668878E+01 -(02,17) 0.136946782469749E+00 0.733071759611877E+01 -(02,18) -0.174913182854652E+00 0.106785970043980E+02 -(02,19) -0.128193218261003E-01 -0.526404570077434E+00 -(02,20) 0.225567314773798E-01 0.126274276019119E+01 -(02,21) -0.171542761381716E-02 -0.176385334707397E+01 -(03,01) -0.109934650361538E+00 0.981074335673308E+01 -(03,02) 0.393143796827644E-03 0.142283742204400E+02 -(03,03) 0.155300989747047E+00 0.106061203769129E+02 -(03,04) -0.378105294657871E-03 0.142205894966935E+02 -(03,05) 0.154906913638115E+00 0.106658385090178E+02 -(03,06) 0.109414055943489E+00 -0.999705856360834E+01 -(03,07) 0.162110984325409E+00 -0.235530921594611E+01 -(03,08) -0.104241691529751E+00 -0.397822961500586E+01 -(03,09) -0.199010908603668E+00 -0.615755307417915E+00 -(03,10) -0.178463548421860E+00 0.302954990045915E+01 -(03,11) 0.115249522030354E+00 0.260774312202084E+01 -(03,12) -0.751317143440247E-01 -0.324474908269315E+01 -(03,13) -0.180085301399231E-01 0.506349143477028E+01 -(03,14) 0.776397660374641E-01 -0.403331084954255E+01 -(03,15) -0.162087708711624E+00 0.216159755322281E+01 -(03,16) 0.115154005587101E+00 -0.356236831434911E+00 -(03,17) -0.111836232244968E+00 0.229287231445069E+01 -(03,18) 0.215133726596832E+00 0.345423911992016E+01 -(03,19) -0.165389522910118E+00 -0.522840315767084E-01 -(03,20) -0.160914268344641E-01 -0.798660202084652E+00 -(03,21) -0.184740740805864E-01 -0.669484792656382E-01 -(04,01) -0.505007863044739E+00 -0.509168796576331E+00 -(04,02) -0.618503987789154E+00 -0.626061168716399E+00 -(04,03) 0.357068866491318E+00 0.106282405724139E+00 -(04,04) 0.618444144725800E+00 0.187208027678628E+00 -(04,05) -0.357080936431885E+00 -0.361241794759462E+00 -(04,06) -0.504969716072083E+00 -0.152171018401898E+00 -(04,07) 0.778413712978363E-01 0.786005474778943E-02 -(04,08) 0.487910546362400E-01 0.335536466772946E-01 -(04,09) -0.115782171487808E-01 0.204150929795949E-01 -(04,10) -0.530001707375050E-01 -0.431873457736125E-01 -(04,11) 0.214109313674271E-02 -0.266642681570363E-01 -(04,12) -0.194653034210205E+00 0.354230568719380E-01 -(04,13) -0.116052091121674E+00 -0.662672792520103E-01 -(04,14) -0.260605067014694E+00 0.541727654659900E-01 -(04,15) -0.137633457779884E+00 -0.215053141567270E-01 -(04,16) 0.422291792929173E-01 -0.313441408257335E-02 -(04,17) 0.133351176977158E+00 -0.360061392608368E-01 -(04,18) -0.170262515544891E+00 -0.364432600501005E-01 -(04,19) -0.304439514875412E-01 -0.281329679904227E-02 -(04,20) 0.533868409693241E-01 0.147042058872862E-01 -(04,21) 0.596583448350430E-02 0.983501095240267E-02 -(05,01) -0.947399914264679E+00 -0.515300150381945E+00 -(05,02) 0.440122239524499E-04 -0.414148002449120E+00 -(05,03) -0.133992493152618E+01 -0.483927352922599E+00 -(05,04) 0.392828042095061E-04 -0.414236968594294E+00 -(05,05) 0.134024262428284E+01 0.892894843202583E-02 -(05,06) -0.947782099246979E+00 0.163447351211741E+00 -(05,07) -0.155572161078453E+00 -0.263796606276840E-01 -(05,08) -0.790303274989128E-01 -0.422167712445766E-01 -(05,09) -0.178044617176056E+00 -0.244456092073667E-01 -(05,10) 0.141150355339050E+00 0.343720228179847E-01 -(05,11) -0.857104435563087E-01 0.188162844929908E-01 -(05,12) 0.108973577618599E+00 -0.227730288498809E-01 -(05,13) 0.100100971758366E-01 0.389866683213947E-01 -(05,14) 0.567631311714649E-01 -0.313257678215315E-01 -(05,15) -0.203381881117821E+00 0.166784616908835E-01 -(05,16) 0.391849316656590E-01 -0.748798889931418E-02 -(05,17) 0.140034869313240E+00 0.141492354958890E-01 -(05,18) -0.172185719013214E+00 0.166134715418269E-01 -(05,19) 0.583750754594803E-01 -0.569910669664292E-02 -(05,20) -0.916111283004284E-03 -0.139449114927599E-01 -(05,21) -0.292119309306145E-01 -0.277054057678700E-02 -(06,01) -0.351941259577870E-02 0.320422300739978E+02 -(06,02) -0.429157400503755E-02 0.396796238151428E+02 -(06,03) 0.200041988864541E-02 0.225744499599300E+02 -(06,04) 0.343890837393701E-02 0.385319291283625E+02 -(06,05) -0.242624944075942E-02 0.228620731935291E+02 -(06,06) -0.279381335712969E-02 -0.315787444812651E+02 -(06,07) 0.133628234267235E+00 -0.201688119637744E+01 -(06,08) 0.164535552263260E+00 -0.691868674131645E+01 -(06,09) -0.303669814020395E-01 -0.337527478391271E+01 -(06,10) 0.335082374513149E-01 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-(17,19) 0.732915475964546E-01 0.213306065587418E+00 -(17,20) -0.121698610484600E+00 -0.520607531935427E+00 -(17,21) 0.487866103649139E-01 0.730688376616387E+00 -(18,01) 0.845294289320009E-05 0.369665247269374E+03 -(18,02) 0.200470458366908E-04 0.451735937919445E+03 -(18,03) -0.500704288697307E-06 0.258293555787007E+03 -(18,04) -0.117598438009736E-04 0.455925831388285E+03 -(18,05) 0.122016963359783E-04 0.265784280467111E+03 -(18,06) 0.177297315531177E-04 -0.372418765344440E+03 -(18,07) 0.166253838688135E-01 -0.225545830162084E+01 -(18,08) -0.616515334695578E-02 0.124672280645443E+02 -(18,09) -0.348300337791443E-01 0.112465777171278E+02 -(18,10) -0.131978942081332E-01 -0.945248700625405E+00 -(18,11) 0.483418852090836E-01 0.332314552507453E+01 -(18,12) 0.501377508044243E-01 -0.139535378216261E+02 -(18,13) -0.548814050853252E-01 -0.195743707104671E+02 -(18,14) -0.183727266266942E-02 0.870092400349449E+01 -(18,15) 0.718188360333443E-01 0.100152523582761E+02 -(18,16) -0.103118065744638E-01 -0.171444008663923E+02 -(18,17) 0.654948502779007E-01 -0.218953533683405E+02 -(18,18) 0.109703140333295E-01 0.713189479375495E+01 -(18,19) 0.177329909056425E-01 -0.119032365190316E+02 -(18,20) 0.323858810588717E-02 0.251995942921836E+02 -(18,21) 0.499825514853001E-01 0.312135303090508E+02 -(19,01) -0.682211592793465E-01 0.765967706327448E+01 -(19,02) -0.430850574048236E-03 0.877594356269220E+01 -(19,03) 0.962435081601143E-01 0.415620530045576E+01 -(19,04) 0.422304205130786E-03 0.850982221207004E+01 -(19,05) 0.957677885890007E-01 0.445399360802617E+01 -(19,06) 0.675818175077438E-01 -0.745326318445295E+01 -(19,07) 0.202333241701126E+00 0.370654267814242E+01 -(19,08) 0.746065378189087E-01 0.561632690325829E+01 -(19,09) -0.223254755139351E+00 0.100203495234038E+01 -(19,10) 0.119545228779316E+00 -0.408091666676030E+01 -(19,11) 0.991457328200340E-01 -0.360166368714016E+01 -(19,12) -0.162345185875893E+00 0.392121124117465E+01 -(19,13) 0.185034181922674E-01 -0.644936945503097E+01 -(19,14) -0.627368614077568E-01 0.453191069282601E+01 -(19,15) -0.280645161867142E+00 -0.207986659450949E+01 -(19,16) 0.505855195224285E-01 0.914629091127449E+00 -(19,17) -0.182546600699425E+00 -0.370670813302335E+01 -(19,18) -0.147651746869087E+00 -0.476882671010381E+01 -(19,19) -0.701333060860634E-01 -0.148427101363476E+01 -(19,20) 0.668072421103716E-02 0.220237913196195E+01 -(19,21) 0.869733467698097E-02 0.117938679293896E+01 -(20,01) -0.449361046776175E-02 0.902376000084666E+00 -(20,02) 0.220308941788971E-02 -0.801193767960690E+00 -(20,03) 0.513966614380479E-02 -0.307272834790146E+01 -(20,04) -0.225867680273950E-02 -0.110857606565975E+01 -(20,05) 0.263794837519526E-02 -0.320007272165156E+01 -(20,06) 0.947628752328455E-03 -0.121510907580541E+01 -(20,07) 0.152274832129478E+00 -0.703746631901387E-01 -(20,08) -0.117567442357540E+00 -0.221727238903005E+01 -(20,09) -0.206277355551720E+00 -0.190035138613005E+01 -(20,10) -0.207551613450050E+00 0.118705706035607E+01 -(20,11) 0.124761372804642E+00 0.218395870949059E+01 -(20,12) 0.863072555512190E-02 -0.225848673886085E+01 -(20,13) -0.714888703078032E-02 0.183569641575782E+01 -(20,14) 0.456247404217720E-01 -0.103488813996630E+01 -(20,15) -0.708496421575546E-01 -0.190399084333949E+00 -(20,16) 0.107937427237630E-01 -0.149848769988273E+00 -(20,17) -0.103561900556087E+00 0.263149954374569E+00 -(20,18) 0.195673510432243E+00 0.226312056314707E+01 -(20,19) -0.138991530984640E-01 -0.215379472713573E+00 -(20,20) -0.738288741558790E-02 -0.717177684354636E+00 -(20,21) 0.119809703901410E-01 0.395015106415659E+00 -(21,01) -0.111714076995850E+01 -0.157006272972466E+01 -(21,02) 0.136832118034363E+01 -0.165695410559176E+01 -(21,03) 0.789960503578186E+00 -0.102464959222303E+01 -(21,04) -0.136850726604462E+01 -0.197490477262258E+01 -(21,05) -0.790138483047485E+00 -0.123963009795365E+01 -(21,06) -0.111746346950531E+01 0.127940329351346E+01 -(21,07) -0.158849164843559E+00 -0.115726516828563E-01 -(21,08) 0.157852247357368E+00 0.278837130191972E+00 -(21,09) 0.170709997415543E+00 0.100161817596371E+00 -(21,10) 0.214689865708351E+00 -0.726523579353106E-01 -(21,11) -0.167143829166889E-01 -0.678547976954667E-01 -(21,12) -0.241510886698961E-01 0.377502144275716E-01 -(21,13) -0.105082295835018E+00 -0.447407742013355E+00 -(21,14) 0.101131219416857E-01 0.419175912148910E+00 -(21,15) 0.525299832224846E-01 -0.233384037060628E+00 -(21,16) -0.143686249852180E+00 -0.418753822037995E-02 -(21,17) 0.132168933749199E+00 -0.856999606537821E-01 -(21,18) -0.693865939974785E-01 -0.714580334063162E-02 -(21,19) 0.104032047092915E+00 -0.161645225161624E-01 -(21,20) 0.185707733035088E+00 -0.856160510487734E-02 -(21,21) -0.296475943177938E-01 0.957054267749156E-01 -#COL_UPDATE_INDEX: 12 -#COL_UPDATE_COMP_(01): 0.102125488221645E+00 -#COL_UPDATE_COMP_(02): 0.962643101811409E-01 -#COL_UPDATE_COMP_(03): -0.180085301399231E-01 -#COL_UPDATE_COMP_(04): -0.116052091121674E+00 -#COL_UPDATE_COMP_(05): 0.100100971758366E-01 -#COL_UPDATE_COMP_(06): 0.168905649334192E-01 -#COL_UPDATE_COMP_(07): -0.168554261326790E-01 -#COL_UPDATE_COMP_(08): 0.334977582097054E-01 -#COL_UPDATE_COMP_(09): 0.775983557105064E-01 -#COL_UPDATE_COMP_(10): -0.509594380855560E-01 -#COL_UPDATE_COMP_(11): -0.110948169603944E-01 -#COL_UPDATE_COMP_(12): -0.301160980015993E-01 -#COL_UPDATE_COMP_(13): -0.210931494832039E+00 -#COL_UPDATE_COMP_(14): -0.409047538414598E-02 -#COL_UPDATE_COMP_(15): 0.239971160888672E+00 -#COL_UPDATE_COMP_(16): -0.458180941641331E-01 -#COL_UPDATE_COMP_(17): 0.231322161853313E-01 -#COL_UPDATE_COMP_(18): -0.548814050853252E-01 -#COL_UPDATE_COMP_(19): 0.185034181922674E-01 -#COL_UPDATE_COMP_(20): -0.714888703078032E-02 -#COL_UPDATE_COMP_(21): -0.105082295835018E+00 -#COL_UPDATE_INDEX: 13 -#COL_UPDATE_COMP_(01): -0.727039668709040E-02 -#COL_UPDATE_COMP_(02): -0.329451821744442E-01 -#COL_UPDATE_COMP_(03): 0.230633586645126E+00 -#COL_UPDATE_COMP_(04): 0.322856456041336E-01 -#COL_UPDATE_COMP_(05): 0.188164815306664E+00 -#COL_UPDATE_COMP_(06): 0.976034477353096E-01 -#COL_UPDATE_COMP_(07): 0.124376058578491E+00 -#COL_UPDATE_COMP_(08): -0.241902604699135E+00 -#COL_UPDATE_COMP_(09): -0.214029267430305E+00 -#COL_UPDATE_COMP_(10): -0.164923388510942E-01 -#COL_UPDATE_COMP_(11): -0.796175077557564E-01 -#COL_UPDATE_COMP_(12): 0.552074126899242E-01 -#COL_UPDATE_COMP_(13): 0.794003605842590E-01 -#COL_UPDATE_COMP_(14): -0.999749153852463E-01 -#COL_UPDATE_COMP_(15): 0.135955372825265E-01 -#COL_UPDATE_COMP_(16): -0.876737236976624E-01 -#COL_UPDATE_COMP_(17): 0.210409909486771E+00 -#COL_UPDATE_COMP_(18): 0.177621953189373E-01 -#COL_UPDATE_COMP_(19): -0.151124328374863E+00 -#COL_UPDATE_COMP_(20): 0.247122272849083E+00 -#COL_UPDATE_COMP_(21): -0.161797225475311E+00 -#COL_UPDATE_INDEX: 21 -#COL_UPDATE_COMP_(01): -0.817385390400887E-01 -#COL_UPDATE_COMP_(02): 0.108162150718272E-02 -#COL_UPDATE_COMP_(03): 0.693925749510527E-02 -#COL_UPDATE_COMP_(04): 0.493063451722264E-02 -#COL_UPDATE_COMP_(05): -0.334013439714909E-01 -#COL_UPDATE_COMP_(06): 0.323923602700233E-01 -#COL_UPDATE_COMP_(07): 0.120032556355000E+00 -#COL_UPDATE_COMP_(08): -0.119067849591374E-01 -#COL_UPDATE_COMP_(09): -0.334841385483742E-01 -#COL_UPDATE_COMP_(10): 0.125436363741755E-01 -#COL_UPDATE_COMP_(11): -0.145120620727539E+00 -#COL_UPDATE_COMP_(12): -0.101416520774364E-01 -#COL_UPDATE_COMP_(13): -0.723919421434402E-01 -#COL_UPDATE_COMP_(14): 0.134314149618149E+00 -#COL_UPDATE_COMP_(15): -0.125767393037677E-01 -#COL_UPDATE_COMP_(16): 0.361425074515864E-03 -#COL_UPDATE_COMP_(17): -0.351854860782623E-01 -#COL_UPDATE_COMP_(18): -0.506495498120785E-01 -#COL_UPDATE_COMP_(19): -0.291761625558138E-01 -#COL_UPDATE_COMP_(20): -0.932136957999319E-03 -#COL_UPDATE_COMP_(21): -0.500183776021004E-01 -#END_PACKET \ No newline at end of file diff --git a/tests/test.cpp b/tests/test.cpp index 0e4ded0..1653f72 100644 --- a/tests/test.cpp +++ b/tests/test.cpp @@ -51,7 +51,7 @@ int test_cycle(H5File file, int cycle) { showMatrix(slater_matrix, dim, "Slater"); #endif - MaponiA3(slater_matrix, slater_inverse, dim, nupdates, updates, col_update_index); + MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index); #ifdef DEBUG showMatrix(slater_inverse, dim, "Inverse"); @@ -71,7 +71,7 @@ int test_cycle(H5File file, int cycle) { int main(int argc, char **argv) { if (argc != 2) { - std::cerr << "usage: ./test_dataset " << std::endl; + std::cerr << "usage: ./test " << std::endl; return 1; } int cycle = std::stoi(argv[1]);