// SM-MaponiA3_f.cpp // Algorithm 3 from P. Maponi, // p. 283, doi:10.1016/j.laa.2006.07.007 #include "SM_MaponiA3.hpp" #include "Helpers.hpp" 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, component; unsigned int *p = new unsigned int[N_updates + 1]; double alpha, beta; double *breakdown = new double[N_updates + 1]; double *Al = new double[Dim * Dim]; p[0] = 0; for (i = 0; i < N_updates; i++) { p[i + 1] = i + 1; } // Declare auxiliary solution matrix ylk 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 the y0k for (k = 1; k < N_updates + 1; k++) { 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 < 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; } tmp = p[l]; p[l] = p[lbar]; p[lbar] = tmp; 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]; } } } // Keep the memory location of the passed array 'Slater_inv' before // 'Slater_inv' gets reassigned by 'matMul(...)' in the next line, by creating // 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 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, 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++) { copy[i * Dim + j] = Slater_inv[i * Dim + j]; } } for (l = 0; l < N_updates; l++) { for (k = 0; k < N_updates + 1; k++) { delete[] ylk[l][k]; } delete[] ylk[l]; } delete[] Al; delete[] p, breakdown; } extern "C" { void MaponiA3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index) { MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); } }