// 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 *Slater0, double *Slater_inv, unsigned int M, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { unsigned int k, l, lbar, i, j, tmp = M; unsigned int *p = new unsigned int[M + 1]; double alpha, beta; double *breakdown = new double[M + 1]; double *Al = new double[M * M]; p[0] = 0; for (i = 0; i < M; i++) { p[i + 1] = i + 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) * M + (i - 1)] * Updates[(i - 1) * M + (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]; } } } // 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; // Construct A-inverse from A0-inverse and the ylk for (l = 0; l < M; l++) { k = l + 1; beta = 1 + ylk[l][p[k]][p[k]]; for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { Al[i * M + j] = (i == j) - (j == p[k]-1) * ylk[l][p[k]][i + 1] / beta; } } Slater_inv = matMul(Al, Slater_inv, M); } // Assign the new values of 'Slater_inv' to the old values in 'copy[][]' for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { copy[i * M + j] = Slater_inv[i * M + j]; } } for (l = 0; l < M; l++) { for (k = 0; k < M + 1; k++) { delete[] ylk[l][k]; } delete[] ylk[l]; } delete[] Al; delete[] p, breakdown; } extern "C" { void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index) { MaponiA3(*linSlater0, *linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); } }