diff --git a/.gitignore b/.gitignore index 84a179d..c4bd975 100644 --- a/.gitignore +++ b/.gitignore @@ -7,4 +7,5 @@ QMCChem_dataset_test Slater* Updates* tests/test -datasets/datasets.* \ No newline at end of file +datasets/datasets.* + diff --git a/Helpers.hpp b/Helpers.hpp index 3c361de..7bc5efd 100644 --- a/Helpers.hpp +++ b/Helpers.hpp @@ -39,11 +39,11 @@ void showMatrix(T *matrix, unsigned int M, string name) { for (unsigned int i = 0; i < M; i++) { cout << "["; for (unsigned int j = 0; j < M; j++) { - if (matrix[i*M+j] >= 0) { - cout << " " << matrix[i*M+j]; + if (matrix[i*M + j] >= 0) { + cout << " " << matrix[i*M + j]; } else { - cout << " " << matrix[i*M+j]; + cout << " " << matrix[i*M + j]; } } cout << " ]" << endl; @@ -51,19 +51,6 @@ void showMatrix(T *matrix, unsigned int M, string name) { cout << endl; } -template -void showMatrixT(T **matrix, unsigned int size, string name) { - cout << name << " = " << endl; - for (unsigned int i = 0; i < size; i++) { - cout << "[ "; - for (unsigned int j = 0; j < size; j++) { - cout << matrix[j][i] << " "; - } - cout << " ]" << endl; - } - cout << endl; -} - template T *transpose(T *A, unsigned int M) { T *B = new T[M*M]; @@ -88,6 +75,20 @@ T *matMul(T *A, T *B, unsigned int M) { return C; } +template +T *matMul2(T *A, T *B, unsigned int M) { + T *C = new T[M*M]; + for (unsigned int i = 0; i < M; i++) { + for (unsigned int j = 0; j < M; j++) { + for (unsigned int k = 0; k < M; k++) { + C[i*M+j] += A[i*M+k] * B[k*M+j]; + } + } + } + showMatrix(C,M,"C"); + return C; +} + template T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) { T1 *C = new T1[M*M]; @@ -135,7 +136,6 @@ T matDet(T **A, unsigned int M) { delete [] temp; } - template bool is_identity(T *A, unsigned int M, double tolerance) { for (unsigned int i = 0; i < M; i++) { diff --git a/Makefile b/Makefile index 39e1f27..127e584 100644 --- a/Makefile +++ b/Makefile @@ -6,15 +6,16 @@ CXX = icpc FC = ifort ## Compiler flags & common obs & libs -CXXFLAGS = -O0 -debug full -traceback -FFLAGS = -O0 -debug full -traceback +H5CXXFLAGS = -O0 -g +CXXFLAGS = -O0 -g -traceback +FFLAGS = -O0 -g -traceback FLIBS = -lstdc++ OBJS = 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 +fMaponiA3_test_4x4_2OBJ = Helpers_mod.o SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o QMCChem_dataset_testOBJ = Helpers_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o @@ -32,7 +33,7 @@ all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_data ## Explicit recipe to trigger rebuild and relinking when headerfile is changed SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp - $(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $< + $(CXX) $(ARCH) $(CXXFLAGS) -fPIC -c -o $@ $< ## Build tagets @@ -64,4 +65,4 @@ QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS) $(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^ tests/test: tests/test.cpp SM_MaponiA3.o - $(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^ + $(H5CXX) $(ARCH) $(H5CXXFLAGS) -o $@ $^ diff --git a/QMCChem_dataset_test.f90 b/QMCChem_dataset_test.f90 index 4812290..508c0f3 100644 --- a/QMCChem_dataset_test.f90 +++ b/QMCChem_dataset_test.f90 @@ -9,7 +9,7 @@ program QMCChem_dataset_test real(c_double), dimension(:,:), allocatable :: Updates real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t - call Read_dataset("datasets/update_cycle_13.dat", & + call Read_dataset("datasets/update_cycle_8169.dat", & cycle_id, & dim, & n_updates, & @@ -18,7 +18,6 @@ program QMCChem_dataset_test Updates_index, & Updates) allocate(S_inv_t(dim,dim)) - call Transpose(S_inv, S_inv_t, dim) !! Write current S and S_inv to file for check in Octave open(unit = 2000, file = "Slater_old.dat") @@ -53,7 +52,12 @@ program QMCChem_dataset_test end do !! Update S_inv + !! S_inv needs to be transposed first before it + !! goes to MaponiA3 + call Transpose(S_inv, S_inv_t, dim) call MaponiA3(S_inv_t, dim, n_updates, Updates, Updates_index) + !! S_inv_t needs to be transposed back before we + !! can multiply it with S to test unity call Transpose(S_inv_t, S_inv, dim) !! Write new S and S_inv to file for check in Octave diff --git a/SM_MaponiA3.cpp b/SM_MaponiA3.cpp index beac559..187ed65 100644 --- a/SM_MaponiA3.cpp +++ b/SM_MaponiA3.cpp @@ -70,8 +70,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, // 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 < N_updates; l++) { // l = 0, 1 k = l + 1; // k = 1, 2 @@ -85,8 +83,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, 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 < Dim; i++) { for (j = 0; j < Dim; j++) { diff --git a/cMaponiA3_test_3x3_3.cpp b/cMaponiA3_test_3x3_3.cpp index 8e9ffb4..525d15d 100644 --- a/cMaponiA3_test_3x3_3.cpp +++ b/cMaponiA3_test_3x3_3.cpp @@ -1,12 +1,9 @@ // main.cpp #include "SM_MaponiA3.hpp" #include "Helpers.hpp" -#include -#include int main() { - srand((unsigned) time(0)); unsigned int M = 3; // Dimension of the Slater-matrix unsigned int i, j; // Indices for iterators @@ -37,18 +34,16 @@ int main() { // the inverse of A0_inv of diagonal matrix A0_inv // and the update matrix Ar for (i = 0; i < M; i++) { - A0[i*M+i] = A[i*M+i]; - A0_inv[i*M+i] = 1.0/A[i*M+i]; - Ar_index[i] = i; + A0[i*M + i] = A[i*M + i]; + A0_inv[i*M + i] = 1.0/A[i*M + i]; + Ar_index[i] = i+1; // ! First column needs to start with 1 ! for (j = 0; j < M; j++) { - Ar[i*M+j] = A[i*M+j] - A0[i*M+j]; + Ar[i*M + j] = A[i*M + j] - A0[i*M + j]; } } // Define pointers dim and n_updates to use in Sherman-Morrison(...) function call - unsigned int dim = M; - unsigned int n_updates = M; - MaponiA3(A0_inv, dim, n_updates, Ar, Ar_index); + MaponiA3(A0_inv, M, M, Ar, Ar_index); showMatrix(A0_inv, M, "A0_inv"); // Deallocate all vectors and matrices diff --git a/datasets/datasets.small.dat b/datasets/datasets.small.dat new file mode 100644 index 0000000..c65fc95 --- /dev/null +++ b/datasets/datasets.small.dat @@ -0,0 +1,546 @@ +#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 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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 + +#START_PACKET +#CYCLE_ID: 8169 +#SLATER_MATRIX_DIM: 4 +#NUPDATES: 2 +#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet +(01,01) 0.100000000000000E+01 0.100000000000000E+01 +(01,02) 0.000000000000000E+00 0.100000000000000E+01 +(01,03) 0.100000000000000E+01 -0.100000000000000E+01 +(01,04) -0.100000000000000E+01 -0.100000000000000E+01 +(02,01) 0.000000000000000E+00 -0.100000000000000E+01 +(02,02) 0.100000000000000E+01 0.000000000000000E+00 +(02,03) 0.100000000000000E+01 0.100000000000000E+01 +(02,04) 0.000000000000000E+00 0.000000000000000E+00 +(03,01) -0.100000000000000E+01 0.100000000000000E+01 +(03,02) 0.000000000000000E+00 0.200000000000000E+01 +(03,03) -0.100000000000000E+01 -0.200000000000000E+01 +(03,04) 0.000000000000000E+00 -0.100000000000000E+01 +(04,01) 0.100000000000000E+01 0.100000000000000E+01 +(04,02) 0.100000000000000E+01 0.100000000000000E+01 +(04,03) 0.100000000000000E+01 -0.100000000000000E+01 +(04,04) 0.100000000000000E+01 0.000000000000000E+00 +#COL_UPDATE_INDEX: 2 +#COL_UPDATE_COMP_(01): 0.000000000000000E+00 +#COL_UPDATE_COMP_(02): -0.200000000000000E+01 +#COL_UPDATE_COMP_(03): 0.000000000000000E+00 +#COL_UPDATE_COMP_(04): 0.000000000000000E+00 +#COL_UPDATE_INDEX: 4 +#COL_UPDATE_COMP_(01): 0.000000000000000E+00 +#COL_UPDATE_COMP_(02): -0.100000000000000E+01 +#COL_UPDATE_COMP_(03): 0.000000000000000E+00 +#COL_UPDATE_COMP_(04): 0.000000000000000E+00 +#END_PACKET diff --git a/datasets/datasets.small.hdf5 b/datasets/datasets.small.hdf5 new file mode 100644 index 0000000..2c0ba2e Binary files /dev/null and b/datasets/datasets.small.hdf5 differ diff --git a/datasets/update_cycle_8169.dat b/datasets/update_cycle_8169.dat new file mode 100644 index 0000000..da61bcd --- /dev/null +++ b/datasets/update_cycle_8169.dat @@ -0,0 +1,32 @@ +#START_PACKET +#CYCLE_ID: 8169 +#SLATER_MATRIX_DIM: 4 +#NUPDATES: 2 +#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet +(01,01) 0.100000000000000E+01 0.100000000000000E+01 +(01,02) 0.000000000000000E+00 0.100000000000000E+01 +(01,03) 0.100000000000000E+01 -0.100000000000000E+01 +(01,04) -0.100000000000000E+01 -0.100000000000000E+01 +(02,01) 0.000000000000000E+00 -0.100000000000000E+01 +(02,02) 0.100000000000000E+01 0.000000000000000E+00 +(02,03) 0.100000000000000E+01 0.100000000000000E+01 +(02,04) 0.000000000000000E+00 0.000000000000000E+00 +(03,01) -0.100000000000000E+01 0.100000000000000E+01 +(03,02) 0.000000000000000E+00 0.200000000000000E+01 +(03,03) -0.100000000000000E+01 -0.200000000000000E+01 +(03,04) 0.000000000000000E+00 -0.100000000000000E+01 +(04,01) 0.100000000000000E+01 0.100000000000000E+01 +(04,02) 0.100000000000000E+01 0.100000000000000E+01 +(04,03) 0.100000000000000E+01 -0.100000000000000E+01 +(04,04) 0.100000000000000E+01 0.000000000000000E+00 +#COL_UPDATE_INDEX: 2 +#COL_UPDATE_COMP_(01): 0.000000000000000E+00 +#COL_UPDATE_COMP_(02): -0.200000000000000E+01 +#COL_UPDATE_COMP_(03): 0.000000000000000E+00 +#COL_UPDATE_COMP_(04): 0.000000000000000E+00 +#COL_UPDATE_INDEX: 4 +#COL_UPDATE_COMP_(01): 0.000000000000000E+00 +#COL_UPDATE_COMP_(02): -0.100000000000000E+01 +#COL_UPDATE_COMP_(03): 0.000000000000000E+00 +#COL_UPDATE_COMP_(04): 0.000000000000000E+00 +#END_PACKET diff --git a/fMaponiA3_test_3x3_3.f90 b/fMaponiA3_test_3x3_3.f90 index f63d88a..bbc921c 100644 --- a/fMaponiA3_test_3x3_3.f90 +++ b/fMaponiA3_test_3x3_3.f90 @@ -1,6 +1,5 @@ program Interface_test - use Sherman_Morrison, only : MaponiA3 - use, intrinsic :: iso_c_binding, only : c_int, c_double + use Sherman_Morrison implicit none integer i, j !! Iterators @@ -24,6 +23,14 @@ program Interface_test A(3,2) = 0.0d0 A(3,3) = -1.0d0 + do i=1,Dim + do j=1,Dim + write(*,"(F3.0,3X)", advance="no") A(i,j) + end do + write(*,*) + end do + write(*,*) + !! Prepare the diagonal matrix S and the update matrix Updates do i=1,Dim Updates_index(i) = i diff --git a/fMaponiA3_test_4x4_2.f90 b/fMaponiA3_test_4x4_2.f90 index 2ca2350..863b87b 100644 --- a/fMaponiA3_test_4x4_2.f90 +++ b/fMaponiA3_test_4x4_2.f90 @@ -1,17 +1,17 @@ program Interface_test - use Sherman_Morrison, only : MaponiA3 - use, intrinsic :: iso_c_binding, only : c_int, c_double + use Sherman_Morrison + use Helpers 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 + real(c_double), dimension(:,:), allocatable :: S_inv, S_inv_t, A_inv Dim = 4 N_updates = 2 - allocate( S(Dim,Dim), S_inv(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), & + allocate( S(Dim,Dim), S_inv(Dim,Dim), S_inv_t(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 @@ -110,6 +110,16 @@ program Interface_test 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 @@ -119,7 +129,9 @@ program Interface_test end do !! Update S_inv - call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index) + 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") diff --git a/tests/convert-to-h5.py b/tests/convert-to-h5.py index e3dcaf9..72a1173 100644 --- a/tests/convert-to-h5.py +++ b/tests/convert-to-h5.py @@ -7,7 +7,7 @@ def rl(rf): with h5py.File('datasets.hdf5', 'w') as f: - with open('datasets.dat', 'r') as rf: + with open('datasets.short.dat', 'r') as rf: while(1): line = rl(rf) if not line or not line.startswith('#START_PACKET'): diff --git a/tests/test.cpp b/tests/test.cpp index 8e31c09..199bdef 100644 --- a/tests/test.cpp +++ b/tests/test.cpp @@ -9,7 +9,7 @@ using namespace H5; #define DEBUG 1 -const H5std_string FILE_NAME( "datasets.hdf5" ); +const H5std_string FILE_NAME( "datasets.small.hdf5" ); void read_int(H5File file, std::string key, unsigned int * data) { DataSet ds = file.openDataSet(key); @@ -29,7 +29,7 @@ int test_cycle(H5File file, int cycle) { std::string group = "cycle_" + std::to_string(cycle); - unsigned int dim, nupdates; + unsigned int dim, nupdates, col, i, j; read_int(file, group + "/slater_matrix_dim", &dim); read_int(file, group + "/nupdates", &nupdates); @@ -38,6 +38,7 @@ int test_cycle(H5File file, int cycle) { double * slater_inverse = new double[dim*dim]; read_double(file, group + "/slater_inverse", slater_inverse); + slater_inverse = transpose(slater_inverse, dim); unsigned int * col_update_index = new unsigned int[nupdates]; read_int(file, group + "/col_update_index", col_update_index); @@ -50,13 +51,28 @@ int test_cycle(H5File file, int cycle) { showMatrix(slater_matrix, dim, "Slater"); #endif +#ifdef DEBUG + showMatrix(slater_inverse, dim, "Inverse"); +#endif + + for (j = 0; j < nupdates; j++) { + for (i = 0; i < dim; i++) { + col = col_update_index[j]; + slater_matrix[i*dim + (col - 1)] += updates[i + j*dim]; + } + } + MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index); +#ifdef DEBUG + showMatrix(slater_matrix, dim, "Slater"); +#endif + #ifdef DEBUG showMatrix(slater_inverse, dim, "Inverse"); #endif - double * res = matMul(slater_matrix, slater_inverse, dim); + double * res = matMul2(slater_matrix, slater_inverse, dim); bool ok = is_identity(res, dim, 1.0e-8); #ifdef DEBUG @@ -80,7 +96,8 @@ int main(int argc, char **argv) { if (ok) { std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl; - } else { + } + else { std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl; } return ok;