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116 lines
3.6 KiB
C++
116 lines
3.6 KiB
C++
// SM-MaponiA3_f.cpp
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// Algorithm 3 from P. Maponi,
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// p. 283, doi:10.1016/j.laa.2006.07.007
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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unsigned int k, l, lbar, i, j, tmp, component;
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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double alpha, beta;
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double *breakdown = new double[N_updates + 1] {0};
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double *Al = new double[Dim * Dim];
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// Populate update-order vector
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for (i = 0; i < N_updates; i++) {
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p[i + 1] = i + 1;
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}
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// Declare auxiliary solution matrix ylk
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double ***ylk = new double **[N_updates];
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for (l = 0; l < N_updates; l++) {
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ylk[l] = new double *[N_updates + 1];
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for (k = 0; k < N_updates + 1; k++) {
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ylk[l][k] = new double[Dim + 1] {0};
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}
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}
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// Calculate the y0k
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for (k = 1; k < N_updates + 1; k++) {
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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* Updates[(k-1)*Dim + (j-1)];
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}
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}
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}
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// Calculate all the ylk from the y0k
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for (l = 1; l < N_updates; l++) {
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for (j = l; j < N_updates + 1; j++) {
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component = Updates_index[p[j] - 1];
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breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
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}
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lbar = getMaxIndex(breakdown, N_updates + 1);
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// Reset breakdown back to 0 for next round to avoid case where
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// its first element is always the largest
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for (i = 0; i < N_updates + 1; i++) {
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breakdown[i] = 0;
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}
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tmp = p[l];
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p[l] = p[lbar];
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p[lbar] = tmp;
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component = Updates_index[p[l] - 1];
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beta = 1 + ylk[l - 1][p[l]][component];
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if (fabs(beta) < 1e-6) {
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cout << "Break-down occured. Exiting..." << endl;
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exit(1);
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}
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for (k = l + 1; k < N_updates + 1; k++) {
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alpha = ylk[l - 1][p[k]][component] / beta;
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cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl;
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for (i = 1; i < Dim + 1; i++) {
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cout << "ylk[" << l << "][p[" << k << "]][" << i << "] = ylk[" << l - 1 << "][p[" << k << "]][" << i << "] - alpha * ylk[" << l - 1 << "][p[" << l << "]][" << i << "]" << endl;
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ylk[l][p[k]][i] = ylk[l - 1][p[k]][i]
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- alpha * ylk[l - 1][p[l]][i];
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}
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}
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}
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// Construct A-inverse from A0-inverse and the ylk
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double *last = Slater_inv;
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double *next = new double[Dim*Dim] {0};
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for (l = 0; l < N_updates; l++) {
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k = l + 1;
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component = Updates_index[p[k] - 1];
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beta = 1 + ylk[l][p[k]][component];
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cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl;
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cout << "ylk[" << l << "][" << p[k] << "][i + 1]" << endl;
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[k]][i + 1] / beta;
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}
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}
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matMul2(Al, last, next, Dim);
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double *tmp = next;
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next = last;
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last = tmp;
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}
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memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
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// Free memory
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for (l = 0; l < N_updates; l++) {
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for (k = 0; k < N_updates + 1; k++) {
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delete[] ylk[l][k];
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}
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delete[] ylk[l];
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}
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delete[] Al, next;
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delete[] p, breakdown;
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}
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extern "C" {
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void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3(*linSlater_inv, *Dim,
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*N_updates, *linUpdates,
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*Updates_index);
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}
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}
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