diff --git a/src/SM_MaponiA3.cpp b/src/SM_MaponiA3.cpp index 4226713..a989423 100644 --- a/src/SM_MaponiA3.cpp +++ b/src/SM_MaponiA3.cpp @@ -17,11 +17,11 @@ void selectBestUpdate(unsigned int l, unsigned int N_updates, index = p[j]; component = Updates_index[index - 1]; breakdown = abs(1 + ylk[l][index][component]); -#ifdef DEBUG + #ifdef DEBUG cout << "Inside selectBestUpdate()" << endl; cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl; cout << endl; -#endif + #endif if (breakdown > max) { max = breakdown; lbar = j; @@ -65,6 +65,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, // Calculate the y0k for (k = 1; k < N_updates + 1; k++) { + #ifdef DEBUG + cout << "Compute y0k: " << endl; + cout << "ylk[0][" << k << "][:]" << endl; + cout << endl; + #endif 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)] @@ -82,11 +87,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, // Select component and comp. bd-condition. component = Updates_index[p[l+1] - 1]; beta = 1 + ylk[l][p[l+1]][component]; -#ifdef DEBUG + #ifdef DEBUG cout << "In outer compute-ylk-loop:" << endl; cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl; cout << endl; -#endif + #endif if (fabs(beta) < 1e-6) { cout << "Break-down occured. Exiting..." << endl; exit(1); @@ -95,11 +100,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, // Compute ylk for (k = l+2; k < N_updates+1; k++) { alpha = ylk[l][p[k]][component] / beta; -#ifdef DEBUG + #ifdef DEBUG cout << "Inside k-loop of ylk-loop:" << endl; cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl; cout << endl; -#endif + #endif 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]; @@ -114,13 +119,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, k = l + 1; component = Updates_index[p[k] - 1]; beta = 1 + ylk[l][p[k]][component]; -#ifdef DEBUG + #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] << "][:]" << endl; + cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[k] << "][:]" << endl; cout << endl; -#endif + #endif for (i = 0; i < Dim; i++) { for (j = 0; j < Dim; j++) { Al[i*Dim + j] = (i == j) - (j == component-1)