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https://github.com/TREX-CoE/Sherman-Morrison.git
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Problem fixed: template function definitions (implementations) need to be fully known in the header file (.hpp) and not in the implementation file (.cpp).
This commit is contained in:
François Coppens
parent
7d55d7db77
commit
68d27b6df6
1
.gitignore
vendored
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.gitignore
vendored
@ -1,3 +1,4 @@
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*.o
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SM-MaponiA3
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Sherman-Morrison
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.vscode
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125
SM-MaponiA3.cpp
125
SM-MaponiA3.cpp
@ -1,128 +1,9 @@
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// SM-MaponiA3.cpp
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#include "SM-MaponiA3.hpp"
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uint getMaxIndex(double *arr, uint size) {
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uint i;
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uint max = arr[0];
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uint maxi = 0;
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for (i = 1; i < size; i++) {
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if (arr[i] > max) {
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max = arr[i];
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maxi = i;
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}
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}
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return maxi;
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}
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template<typename T>
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void showScalar(T scalar, string name) {
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cout << name << " = " << scalar << endl << endl;
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}
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template<typename T>
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void showVector(T* vector, uint size, string name) {
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cout << name << " = " << endl;
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for (uint i = 0; i < size; i++) {
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cout << "[ " << vector[i] << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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void showMatrix(T** matrix, uint size, string name) {
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cout << name << " = " << endl;
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for (uint i = 0; i < size; i++) {
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cout << "[ ";
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for (uint j = 0; j < size; j++) {
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cout << matrix[i][j] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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void showMatrixT(T** matrix, uint size, string name) {
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cout << name << " = " << endl;
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for (uint i = 0; i < size; i++) {
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cout << "[ ";
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for (uint j = 0; j < size; j++) {
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cout << matrix[j][i] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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T** matMul(T** A, T** B, uint size) {
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T** C = new T*[size];
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for (uint i = 0; i < size; i++) {
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C[i] = new T[size];
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}
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for (uint i = 0; i < size; i++) {
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for (uint j = 0; j < size; j++) {
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for (uint k = 0; k < size; k++) {
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C[i][j] += A[i][k] * B[k][j];
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}
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}
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}
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return C;
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}
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template<typename T1, typename T2>
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T1** outProd(T1* vec1, T2* vec2, uint size) {
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T1** C = new T1*[size];
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for (uint i = 0; i < size; i++) {
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C[i] = new T1[size];
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}
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for (uint i = 0; i < size; i++) {
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for (uint j = 0; j < size; j++) {
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C[i][j] = vec1[i+1] * vec2[j];
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}
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}
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return C;
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}
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template<typename T>
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T matDet(T** A, int M) {
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int det = 0, p, h, k, i, j;
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T** temp = new T*[M];
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for (int i = 0; i < M; i++) temp[i] = new T[M];
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if(M == 1) {
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return A[0][0];
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}
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else if(M == 2) {
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det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
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return det;
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}
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else {
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for(p = 0; p < M; p++) {
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h = 0;
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k = 0;
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for(i = 1; i < M; i++) {
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for( j = 0; j < M; j++) {
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if(j == p) {
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continue;
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}
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temp[h][k] = A[i][j];
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k++;
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if(k == M-1) {
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h++;
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k = 0;
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}
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}
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}
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det = det + A[0][p] * pow(-1, p) * matDet(temp, M-1);
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}
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return det;
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}
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delete [] temp;
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}
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void Sherman_Morrison(int **Slater0, double **Slater_inv, uint *Dim, uint *N_updates, int **Updates, uint *Updates_index) {
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uint k, l, lbar, i, j, tmp, M = *Dim;
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uint *p = new uint[M+1];
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void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index) {
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unsigned int k, l, lbar, i, j, tmp, M = *Dim;
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unsigned int *p = new unsigned int[M+1];
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double *breakdown = new double[M+1];
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double alpha, beta;
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130
SM-MaponiA3.hpp
130
SM-MaponiA3.hpp
@ -4,12 +4,124 @@
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#include <string>
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using namespace std;
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uint getMaxIndex(double *arr, uint size);
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template<typename T>void showScalar(T scalar, string name);
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template<typename T>void showVector(T *vector, uint size, string name);
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template<typename T>void showMatrix(T **matrix, uint size, string name);
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template<typename T>void showMatrixT(T **matrix, uint size, string name);
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template<typename T>T **matMul(T **A, T **B, uint size);
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template<typename T1, typename T2>T1 **outProd(T1 *vec1, T2 *vec2, uint size);
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template<typename T>T matDet(T **A, int M);
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void Sherman_Morrison(int **Slater0, double **Slater_inv, uint *Dim, uint *N_updates, int **Updates, uint *Updates_index);
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void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index);
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template<typename T>
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unsigned int getMaxIndex(T *vector, unsigned int size) {
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unsigned int i;
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unsigned int max = vector[0];
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unsigned int maxi = 0;
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for (i = 1; i < size; i++) {
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if (vector[i] > max) {
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max = vector[i];
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maxi = i;
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}
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}
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return maxi;
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}
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template<typename T>
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void showScalar(T scalar, string name) {
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cout << name << " = " << scalar << endl << endl;
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}
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template<typename T>
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void showVector(T* vector, unsigned int size, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < size; i++) {
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cout << "[ " << vector[i] << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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void showMatrix(T** matrix, unsigned int size, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < size; i++) {
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cout << "[ ";
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for (unsigned int j = 0; j < size; j++) {
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cout << matrix[i][j] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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void showMatrixT(T** matrix, unsigned int size, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < size; i++) {
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cout << "[ ";
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for (unsigned int j = 0; j < size; j++) {
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cout << matrix[j][i] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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}
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template<typename T>
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T** matMul(T** A, T** B, unsigned int size) {
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T** C = new T*[size];
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for (unsigned int i = 0; i < size; i++) {
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C[i] = new T[size];
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}
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for (unsigned int i = 0; i < size; i++) {
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for (unsigned int j = 0; j < size; j++) {
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for (unsigned int k = 0; k < size; k++) {
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C[i][j] += A[i][k] * B[k][j];
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}
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}
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}
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return C;
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}
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template<typename T1, typename T2>
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T1** outProd(T1* vec1, T2* vec2, unsigned int size) {
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T1** C = new T1*[size];
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for (unsigned int i = 0; i < size; i++) {
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C[i] = new T1[size];
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}
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for (unsigned int i = 0; i < size; i++) {
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for (unsigned int j = 0; j < size; j++) {
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C[i][j] = vec1[i+1] * vec2[j];
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}
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}
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return C;
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}
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template<typename T>
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T matDet(T** A, unsigned int M) {
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int det = 0, p, h, k, i, j;
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T** temp = new T*[M];
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for (int i = 0; i < M; i++) temp[i] = new T[M];
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if(M == 1) {
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return A[0][0];
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}
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else if(M == 2) {
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det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
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return det;
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}
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else {
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for(p = 0; p < M; p++) {
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h = 0;
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k = 0;
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for(i = 1; i < M; i++) {
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for( j = 0; j < M; j++) {
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if(j == p) {
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continue;
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}
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temp[h][k] = A[i][j];
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k++;
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if(k == M-1) {
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h++;
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k = 0;
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}
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}
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}
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det = det + A[0][p] * pow(-1, p) * matDet(temp, M-1);
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}
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return det;
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}
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delete [] temp;
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}
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15
main.cpp
15
main.cpp
@ -1,20 +1,19 @@
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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 <cstdlib>
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#include <ctime>
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#include "SM-MaponiA3.hpp"
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using namespace std;
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int main() {
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srand((unsigned) time(0));
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uint randRange = 1; // to get random integers in range [-randRange, randRange]
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uint M = 3; // Dimension of the Slater-matrix
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uint i, j; // Indices for iterators
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unsigned int randRange = 1; // to get random integers in range [-randRange, randRange]
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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// Declare and allocate all vectors and matrices
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uint *Ar_index = new uint[M];
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unsigned int *Ar_index = new unsigned int[M];
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int **A = new int*[M]; // The matrix to be inverted
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int **A0 = new int*[M]; // A diagonal matrix with the digonal elements of A
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int **Ar = new int*[M]; // The update matrix
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@ -64,8 +63,8 @@ int main() {
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}
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}
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uint *dim = new uint(M);
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uint *n_updates = new uint(M);
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unsigned int *dim = new unsigned int(M);
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unsigned int *n_updates = new unsigned int(M);
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Sherman_Morrison(A0, A0_inv, dim, n_updates, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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