// SM-MaponiA3.cpp #include "SM-MaponiA3.hpp" uint getMaxIndex(double *arr, uint size) { uint i; uint max = arr[0]; uint maxi = 0; for (i = 1; i < size; i++) { if (arr[i] > max) { max = arr[i]; maxi = i; } } return maxi; } template void showScalar(T scalar, string name) { cout << name << " = " << scalar << endl << endl; } template void showVector(T* vector, uint size, string name) { cout << name << " = " << endl; for (uint i = 0; i < size; i++) { cout << "[ " << vector[i] << " ]" << endl; } cout << endl; } template void showMatrix(T** matrix, uint size, string name) { cout << name << " = " << endl; for (uint i = 0; i < size; i++) { cout << "[ "; for (uint j = 0; j < size; j++) { cout << matrix[i][j] << " "; } cout << " ]" << endl; } cout << endl; } template void showMatrixT(T** matrix, uint size, string name) { cout << name << " = " << endl; for (uint i = 0; i < size; i++) { cout << "[ "; for (uint j = 0; j < size; j++) { cout << matrix[j][i] << " "; } cout << " ]" << endl; } cout << endl; } template T** matMul(T** A, T** B, uint size) { T** C = new T*[size]; for (uint i = 0; i < size; i++) { C[i] = new T[size]; } for (uint i = 0; i < size; i++) { for (uint j = 0; j < size; j++) { for (uint k = 0; k < size; k++) { C[i][j] += A[i][k] * B[k][j]; } } } return C; } template T1** outProd(T1* vec1, T2* vec2, uint size) { T1** C = new T1*[size]; for (uint i = 0; i < size; i++) { C[i] = new T1[size]; } for (uint i = 0; i < size; i++) { for (uint j = 0; j < size; j++) { C[i][j] = vec1[i+1] * vec2[j]; } } return C; } template T matDet(T** A, int M) { int det = 0, p, h, k, i, j; T** temp = new T*[M]; for (int i = 0; i < M; i++) temp[i] = new T[M]; if(M == 1) { return A[0][0]; } else if(M == 2) { det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]); return det; } else { for(p = 0; p < M; p++) { h = 0; k = 0; for(i = 1; i < M; i++) { for( j = 0; j < M; j++) { if(j == p) { continue; } temp[h][k] = A[i][j]; k++; if(k == M-1) { h++; k = 0; } } } det = det + A[0][p] * pow(-1, p) * matDet(temp, M-1); } return det; } delete [] temp; } void Sherman_Morrison(int **Slater0, double **Slater_inv, uint *Dim, uint *N_updates, int **Updates, uint *Updates_index) { uint k, l, lbar, i, j, tmp, M = *Dim; uint *p = new uint[M+1]; double *breakdown = new double[M+1]; double alpha, beta; for (i = 0; i < M+1; i++) { p[i] = i; } int **Id = new int*[M]; for (i = 0; i < M; i++) Id[i] = new int[M]; for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { if (i != j) Id[i][j] = 0; else Id[i][j] = 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][i-1] * Updates[i-1][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]; } } } // Construct A-inverse from A0-inverse and the ylk double **U; double **Al = new double*[M]; for (i = 0; i < M; i++) Al[i] = new double[M]; for (l = 0; l < M; l++) { k = l+1; U = outProd(ylk[l][p[k]], Id[p[k]-1], M); beta = 1 + ylk[l][p[k]][p[k]]; for (i = 0; i < M; i++) { for (j = 0; j < M; j++) { Al[i][j] = Id[i][j] - U[i][j] / beta; } } Slater_inv = matMul(Al, Slater_inv, M); } delete [] p, breakdown; for (i = 0; i < M; i++) { delete [] Id[i]; delete [] U[i]; delete [] Al[i]; } for (l = 0; l < M; l++) { for (k = 0; k < M+1; k++) { delete [] ylk[l][k]; } delete [] ylk[l]; } }