diff --git a/src/SM_MaponiA3.cpp b/src/SM_MaponiA3.cpp index 9fe3bc9..e18a5a3 100644 --- a/src/SM_MaponiA3.cpp +++ b/src/SM_MaponiA3.cpp @@ -61,11 +61,14 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, } for (k = l + 1; k < N_updates + 1; k++) { alpha = ylk[l - 1][p[k]][component] / beta; + cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl; for (i = 1; i < Dim + 1; i++) { + cout << "ylk[" << l << "][p[" << k << "]][" << i << "] = ylk[" << l - 1 << "][p[" << k << "]][" << i << "] - alpha * ylk[" << l - 1 << "][p[" << l << "]][" << i << "]" << endl; ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i]; } } + } // Construct A-inverse from A0-inverse and the ylk @@ -75,6 +78,8 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, k = l + 1; component = Updates_index[p[k] - 1]; beta = 1 + ylk[l][p[k]][component]; + cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl; + cout << "ylk[" << l << "][" << p[k] << "][i + 1]" << endl; for (i = 0; i < Dim; i++) { for (j = 0; j < Dim; j++) { Al[i*Dim + j] = (i == j) - (j == component-1) @@ -88,6 +93,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, } memcpy(Slater_inv, last, Dim*Dim*sizeof(double)); + // Free memory for (l = 0; l < N_updates; l++) { for (k = 0; k < N_updates + 1; k++) { delete[] ylk[l][k];