mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-11-03 20:54:08 +01:00
* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.
* Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.
This commit is contained in:
François Coppens
parent
28f6de48ee
commit
225c841a88
3
.gitignore
vendored
3
.gitignore
vendored
@ -7,4 +7,5 @@ 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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datasets/datasets.*
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34
Helpers.hpp
34
Helpers.hpp
@ -39,11 +39,11 @@ void showMatrix(T *matrix, unsigned int M, string name) {
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for (unsigned int i = 0; i < M; i++) {
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cout << "[";
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for (unsigned int j = 0; j < 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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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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cout << " " << matrix[i*M + j];
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}
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}
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cout << " ]" << endl;
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@ -51,19 +51,6 @@ void showMatrix(T *matrix, unsigned int M, string name) {
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cout << endl;
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}
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template<typename T>
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void showMatrixT(T **matrix, unsigned int size, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < size; i++) {
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cout << "[ ";
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for (unsigned int j = 0; j < size; j++) {
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cout << matrix[j][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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}
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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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@ -88,6 +75,20 @@ 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 T>
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T *matMul2(T *A, T *B, unsigned int M) {
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T *C = 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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for (unsigned int k = 0; k < M; k++) {
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C[i*M+j] += A[i*M+k] * B[k*M+j];
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}
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}
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}
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showMatrix(C,M,"C");
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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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@ -135,7 +136,6 @@ T matDet(T **A, unsigned int M) {
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delete [] temp;
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}
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template<typename T>
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bool is_identity(T *A, unsigned int M, double tolerance) {
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for (unsigned int i = 0; i < M; i++) {
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11
Makefile
11
Makefile
@ -6,15 +6,16 @@ CXX = icpc
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FC = ifort
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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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H5CXXFLAGS = -O0 -g
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CXXFLAGS = -O0 -g -traceback
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FFLAGS = -O0 -g -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_3x3_3
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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 = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.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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@ -32,7 +33,7 @@ all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_data
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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 $@ $<
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$(CXX) $(ARCH) $(CXXFLAGS) -fPIC -c -o $@ $<
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## Build tagets
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@ -64,4 +65,4 @@ QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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$(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 $@ $^
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$(H5CXX) $(ARCH) $(H5CXXFLAGS) -o $@ $^
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("datasets/update_cycle_13.dat", &
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call Read_dataset("datasets/update_cycle_8169.dat", &
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cycle_id, &
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dim, &
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n_updates, &
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@ -18,7 +18,6 @@ program QMCChem_dataset_test
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Updates_index, &
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Updates)
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allocate(S_inv_t(dim,dim))
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call Transpose(S_inv, S_inv_t, dim)
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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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@ -53,7 +52,12 @@ program QMCChem_dataset_test
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end do
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!! Update S_inv
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!! S_inv needs to be transposed first before it
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!! goes to MaponiA3
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call Transpose(S_inv, S_inv_t, dim)
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call MaponiA3(S_inv_t, dim, n_updates, Updates, Updates_index)
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!! S_inv_t needs to be transposed back before we
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!! can multiply it with S to test unity
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call Transpose(S_inv_t, S_inv, dim)
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!! Write new S and S_inv to file for check in Octave
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@ -70,8 +70,6 @@ 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++) { // l = 0, 1
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k = l + 1; // k = 1, 2
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@ -85,8 +83,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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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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@ -1,12 +1,9 @@
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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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#include <cstdlib>
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#include <ctime>
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int main() {
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srand((unsigned) time(0));
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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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@ -37,18 +34,16 @@ int main() {
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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;
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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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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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unsigned int dim = M;
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unsigned int n_updates = M;
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MaponiA3(A0_inv, dim, n_updates, Ar, Ar_index);
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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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546
datasets/datasets.small.dat
Normal file
546
datasets/datasets.small.dat
Normal file
@ -0,0 +1,546 @@
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#START_PACKET
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#CYCLE_ID: 13
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#SLATER_MATRIX_DIM: 21
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(01,01) -0.123240642249584E+00 0.311919238733319E+02
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(01,02) 0.150952935218811E+00 0.391211616261786E+02
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(01,03) 0.871514901518822E-01 0.230468185418855E+02
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(01,04) -0.150895461440086E+00 0.385544395586345E+02
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(01,05) -0.871202647686005E-01 0.233591113858616E+02
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(01,06) -0.123183816671371E+00 -0.312005871898339E+02
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(01,07) 0.100359566509724E+00 -0.751758654676229E+00
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(01,08) -0.135056734085083E+00 -0.440356424219148E+01
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(01,09) -0.744080543518066E-01 -0.157135293238612E+01
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(01,10) -0.120210982859135E+00 0.311608268850865E+01
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||||
(01,11) -0.757721215486526E-01 0.269147143852639E+01
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(01,12) 0.525853671133518E-01 -0.295675853033276E+01
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||||
(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
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||||
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(16,04) 0.105399143649265E-03 -0.174196586571617E+02
|
||||
(16,05) 0.603122040629387E-01 -0.983403637118013E+01
|
||||
(16,06) 0.425829663872719E-01 0.148648771225544E+02
|
||||
(16,07) 0.147546008229256E+00 -0.335646648007986E+00
|
||||
(16,08) 0.401769354939461E-01 0.201470033855699E+01
|
||||
(16,09) -0.189309567213058E+00 0.104369831287472E+01
|
||||
(16,10) 0.683742910623550E-01 -0.121294114124208E+01
|
||||
(16,11) 0.125439286231995E+00 -0.829328960956144E+00
|
||||
(16,12) -0.422803349792957E-01 0.689052934581414E+00
|
||||
(16,13) -0.458180941641331E-01 -0.383226269716630E+01
|
||||
(16,14) -0.296942126005888E-01 0.373098537300082E+01
|
||||
(16,15) -0.109751708805561E+00 -0.170586149813142E+01
|
||||
(16,16) -0.193516850471497E+00 -0.193030177533155E+01
|
||||
(16,17) -0.665694326162338E-01 -0.168714597279047E+01
|
||||
(16,18) -0.817999318242073E-01 -0.547045141065854E+00
|
||||
(16,19) 0.279022544622421E+00 0.178195066309647E+01
|
||||
(16,20) -0.160081461071968E-01 0.313524660082812E+00
|
||||
(16,21) 0.335453636944294E-01 0.541301151089991E+00
|
||||
(17,01) -0.921052098274231E+00 -0.313781087163451E+02
|
||||
(17,02) 0.112806463241577E+01 -0.378487347233482E+02
|
||||
(17,03) -0.651386320590973E+00 -0.214243947749121E+02
|
||||
(17,04) 0.112832391262054E+01 -0.376461131371173E+02
|
||||
(17,05) -0.651349246501923E+00 -0.219732301247688E+02
|
||||
(17,06) 0.921293020248413E+00 0.311686483844811E+02
|
||||
(17,07) -0.129972562193871E+00 0.126800002733523E+01
|
||||
(17,08) 0.182197511196136E+00 0.365548308626798E+01
|
||||
(17,09) -0.253000296652317E-02 0.103660756397868E+01
|
||||
(17,10) -0.357133313082159E-02 -0.498166767375460E+01
|
||||
(17,11) 0.184675022959709E+00 -0.400092670381805E+01
|
||||
(17,12) 0.551109127700329E-01 0.531406946549384E+01
|
||||
(17,13) 0.231322161853313E-01 -0.514788968725777E+01
|
||||
(17,14) -0.134687021374702E+00 0.447991231100838E+01
|
||||
(17,15) -0.352683709934354E-02 -0.223730164941427E+01
|
||||
(17,16) 0.955944135785103E-01 0.638760991508856E+00
|
||||
(17,17) -0.204981788992882E+00 -0.302527057763186E+01
|
||||
(17,18) -0.310501866042614E-01 -0.441444840698545E+01
|
||||
(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
|
||||
|
||||
#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
|
||||
BIN
datasets/datasets.small.hdf5
Normal file
BIN
datasets/datasets.small.hdf5
Normal file
Binary file not shown.
32
datasets/update_cycle_8169.dat
Normal file
32
datasets/update_cycle_8169.dat
Normal file
@ -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
|
||||
@ -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
|
||||
|
||||
@ -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")
|
||||
|
||||
@ -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'):
|
||||
|
||||
@ -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;
|
||||
|
||||
Loading…
Reference in New Issue
Block a user