// SM-MaponiA3.cpp // Algorithm 3 from P. Maponi, // p. 283, doi:10.1016/j.laa.2006.07.007 #include "SM-MaponiA3.hpp" #include "Helpers.hpp" void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index) { unsigned int k, l, lbar, i, j, tmp, M = *Dim; unsigned int *p = new unsigned int[M+1]; double *breakdown = new double[M+1]; double alpha, beta; for (i = 0; i < M+1; i++) { p[i] = i; } int **Id = new int*[M]; for (i = 0; i < M; i++) Id[i] = new int[M]; for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { if (i != j) Id[i][j] = 0; else Id[i][j] = 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]; } } // Initialize ylk with zeros for (l = 0; l < M; l++) { for (k = 0; k < M+1; k++) { for (i = 0; i < M+1; i++) { ylk[l][k][i] = 0; } } } // Calculate all the y0k in M^2 multiplications instead of M^3 for (k = 1; k < M+1; k++) { for (i = 1; i < M+1; i++) { ylk[0][k][i] = Slater_inv[i-1][i-1] * Updates[i-1][k-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]] ); } lbar = getMaxIndex(breakdown, M+1); for (i = 0; i < M; i++) { breakdown[i] = 0; } 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; ylk[l][p[k]][i] = ylk[l-1][p[k]][i] - alpha * ylk[l-1][p[l]][i]; } } } // Construct A-inverse from A0-inverse and the ylk double **U; double **Al = new double*[M]; for (i = 0; i < M; i++) Al[i] = new double[M]; for (l = 0; l < M; l++) { k = l+1; U = outProd(ylk[l][p[k]], Id[p[k]-1], M); beta = 1 + ylk[l][p[k]][p[k]]; for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { Al[i][j] = Id[i][j] - U[i][j] / beta; } } showMatrix(Slater_inv, M, "Slater_inv"); Slater_inv = matMul(Al, Slater_inv, M); showMatrix(Slater_inv, M, "Slater_inv"); } delete [] p, breakdown; for (i = 0; i < M; i++) { delete [] Id[i]; delete [] U[i]; delete [] Al[i]; } for (l = 0; l < M; l++) { for (k = 0; k < M+1; k++) { delete [] ylk[l][k]; } delete [] ylk[l]; } }