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![François Coppens](/assets/img/avatar_default.png)
* 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.
54 lines
1.6 KiB
C++
54 lines
1.6 KiB
C++
// main.cpp
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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int main() {
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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// Declare, allocate all vectors and matrices and fill them with zeros
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unsigned int *Ar_index = new unsigned int[M];
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double *A = new double[M*M]; // The matrix to be inverted
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double *A0 = new double[M*M]; // A diagonal matrix with the digonal elements of A
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double *Ar = new double[M*M]; // The update matrix
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double *A0_inv = new double[M*M]; // The inverse
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// Fill with zeros
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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A0[i*M+j] = 0;
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Ar[i*M+j] = 0;
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A0_inv[i*M+j] = 0;
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}
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}
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// Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A[0] = 1; A[3] = 1; A[6] = -1;
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A[1] = 1; A[4] = 1; A[7] = 0;
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A[2] = -1; A[5] = 0; A[8] = -1;
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showMatrix(A, M, "A");
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// Initialize the diagonal matrix A0,
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// the inverse of A0_inv of diagonal matrix A0_inv
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// and the update matrix Ar
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for (i = 0; i < M; i++) {
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A0[i*M + i] = A[i*M + i];
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A0_inv[i*M + i] = 1.0/A[i*M + i];
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Ar_index[i] = i+1; // ! First column needs to start with 1 !
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for (j = 0; j < M; j++) {
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Ar[i*M + j] = A[i*M + j] - A0[i*M + j];
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}
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}
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// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
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MaponiA3(A0_inv, M, M, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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// Deallocate all vectors and matrices
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delete [] A, A0, A0_inv, Ar, Ar_index;
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return 0;
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}
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