diff --git a/SM_MaponiA3.cpp b/SM_MaponiA3.cpp index 6e77d95..f4382f6 100644 --- a/SM_MaponiA3.cpp +++ b/SM_MaponiA3.cpp @@ -4,113 +4,117 @@ #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) { +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; + 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++) { - p[i+1] = i + 1; + breakdown[i] = 0; } - - // 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]; - } + 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]; + } } + } - // 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; - } - } - } + // 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; - // 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; - - double *U = new double[M*M]; - // Construct A-inverse from A0-inverse and the ylk - for (l = 0; l < M; l++) { - k = l+1; - for (unsigned int i = 0; i < M; i++) { - for (unsigned int j = 0; j < M; j++) { - U[i*M+j] = ylk[l][p[k]][i+1] * ((p[k]-1) == j); - } - } - - - 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) - U[i*M+j] / 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]; + double *U = new double[M * M]; + // Construct A-inverse from A0-inverse and the ylk + for (l = 0; l < M; l++) { + k = l + 1; + for (unsigned int i = 0; i < M; i++) { + for (unsigned int j = 0; j < M; j++) { + U[i * M + j] = ylk[l][p[k]][i + 1] * ((p[k] - 1) == j); } } - for (l = 0; l < M; l++) { - for (k = 0; k < M+1; k++) { - delete [] ylk[l][k]; - } - delete [] ylk[l]; + 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) - U[i * M + j] / beta; + } } - delete [] Al, U; - delete [] p, breakdown; + 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, U; + 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); - } +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); +} } diff --git a/SM_MaponiA3.hpp b/SM_MaponiA3.hpp index efc67d7..305a2a9 100644 --- a/SM_MaponiA3.hpp +++ b/SM_MaponiA3.hpp @@ -1 +1,3 @@ -void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int N_updates, double *Updates, unsigned int *Updates_index); +void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, + unsigned int N_updates, double *Updates, + unsigned int *Updates_index);