// 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 selectBestUpdate(unsigned int l, unsigned int N_updates, unsigned int *Updates_index, unsigned int *p, double ***ylk) { unsigned int lbar = l+1; unsigned int max = 0; unsigned int component = 0; unsigned int index = 0; unsigned int tmp = 0; double breakdown = 0; for (unsigned int j = lbar; j < N_updates + 1; j++) { index = p[j]; component = Updates_index[index - 1]; breakdown = abs(1 + ylk[l][index][component]); #ifdef DEBUG cout << "Inside selectBestUpdate()" << endl; cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl; cout << endl; #endif if (breakdown > max) { max = breakdown; lbar = j; } } tmp = p[l+1]; p[l+1] = p[lbar]; p[lbar] = tmp; } void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) { /* DECLARE AND INITIALISE ARRAYS */ unsigned int k, l, i, j, component; unsigned int *p = new unsigned int[N_updates + 1] {0}; double alpha, beta; double *Al = new double[Dim * Dim]; // Populate update-order vector 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}; } } /* START THE ALGORITHM */ // 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)*Dim + (j-1)] * Updates[(k-1)*Dim + (j-1)]; } } } // Calculate all the ylk from the y0k for (l = 0; l < N_updates; l++) { // Select lk-update with largest break-down val selectBestUpdate(l, N_updates, Updates_index, p, ylk); // Select component and comp. bd-condition. component = Updates_index[p[l+1] - 1]; beta = 1 + ylk[l][p[l+1]][component]; #ifdef DEBUG cout << "In outer compute-ylk-loop:" << endl; cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl; cout << endl; #endif if (fabs(beta) < 1e-6) { cout << "Break-down occured. Exiting..." << endl; exit(1); } // Compute ylk for (k = l+2; k < N_updates+1; k++) { alpha = ylk[l][p[k]][component] / beta; for (i = 1; i < Dim + 1; i++) { ylk[l+1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l+1]][i]; } } } // Construct A-inverse from A0-inverse and the ylk double *last = Slater_inv; double *next = new double[Dim*Dim] {0}; for (l = 0; l < N_updates; l++) { k = l + 1; component = Updates_index[p[k] - 1]; beta = 1 + ylk[l][p[k]][component]; #ifdef DEBUG cout << "Compute inverse. Inside l-loop: l = " << l << endl; cout << "component = Updates_index[p[" << k << "] - 1] = Updates_index[" << p[k] - 1 << "] = " << Updates_index[p[k] - 1] << endl; cout << "beta = 1 + ylk[" << l << "][" << p[k] << "][" << component << "]" << endl; cout << "ylk[" << l << "][" << p[k] << "][i + 1]" << endl; cout << endl; #endif 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; } } matMul2(Al, last, next, Dim); double *tmp = next; next = last; last = tmp; } memcpy(Slater_inv, last, Dim*Dim*sizeof(double)); /* CLEANUP MEMORY */ for (l = 0; l < N_updates; l++) { for (k = 0; k < N_updates + 1; k++) { delete[] ylk[l][k]; } delete[] ylk[l]; } delete[] Al, next, p; } 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); } }