TREX/Sherman-Morrison
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Merge pull request #1 from fmgjcoppens/fix/compile

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Problem fixed.
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François Coppens 2021-02-03 11:09:51 +01:00 committed by GitHub
commit 1d9bb30abc
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4 changed files with 133 additions and 140 deletions
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1
.gitignore vendored
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@ -1,3 +1,4 @@
*.o
SM-MaponiA3
Sherman-Morrison
.vscode

127
SM-MaponiA3.cpp
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@ -1,128 +1,9 @@
// 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<typename T>
void showScalar(T scalar, string name) {
cout << name << " = " << scalar << endl << endl;
}
template<typename T>
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<typename T>
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<typename T>
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<typename T>
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<typename T1, typename T2>
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<typename T>
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];
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index) {
unsigned int k, l, lbar, i, j, tmp, M = *Dim;
unsigned int *p = new unsigned int[M+1];
double *breakdown = new double[M+1];
double alpha, beta;
@ -219,4 +100,4 @@ void Sherman_Morrison(int **Slater0, double **Slater_inv, uint *Dim, uint *N_upd
}
delete [] ylk[l];
}
}
}

130
SM-MaponiA3.hpp
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@ -4,12 +4,124 @@
#include <string>
using namespace std;
uint getMaxIndex(double *arr, uint size);
template<typename T>void showScalar(T scalar, string name);
template<typename T>void showVector(T *vector, uint size, string name);
template<typename T>void showMatrix(T **matrix, uint size, string name);
template<typename T>void showMatrixT(T **matrix, uint size, string name);
template<typename T>T **matMul(T **A, T **B, uint size);
template<typename T1, typename T2>T1 **outProd(T1 *vec1, T2 *vec2, uint size);
template<typename T>T matDet(T **A, int M);
void Sherman_Morrison(int **Slater0, double **Slater_inv, uint *Dim, uint *N_updates, int **Updates, uint *Updates_index);
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index);
template<typename T>
unsigned int getMaxIndex(T *vector, unsigned int size) {
unsigned int i;
unsigned int max = vector[0];
unsigned int maxi = 0;
for (i = 1; i < size; i++) {
if (vector[i] > max) {
max = vector[i];
maxi = i;
}
}
return maxi;
}
template<typename T>
void showScalar(T scalar, string name) {
cout << name << " = " << scalar << endl << endl;
}
template<typename T>
void showVector(T* vector, unsigned int size, string name) {
cout << name << " = " << endl;
for (unsigned int i = 0; i < size; i++) {
cout << "[ " << vector[i] << " ]" << endl;
}
cout << endl;
}
template<typename T>
void showMatrix(T** matrix, unsigned int size, string name) {
cout << name << " = " << endl;
for (unsigned int i = 0; i < size; i++) {
cout << "[ ";
for (unsigned int j = 0; j < size; j++) {
cout << matrix[i][j] << " ";
}
cout << " ]" << endl;
}
cout << endl;
}
template<typename T>
void showMatrixT(T** matrix, unsigned int size, string name) {
cout << name << " = " << endl;
for (unsigned int i = 0; i < size; i++) {
cout << "[ ";
for (unsigned int j = 0; j < size; j++) {
cout << matrix[j][i] << " ";
}
cout << " ]" << endl;
}
cout << endl;
}
template<typename T>
T** matMul(T** A, T** B, unsigned int size) {
T** C = new T*[size];
for (unsigned int i = 0; i < size; i++) {
C[i] = new T[size];
}
for (unsigned int i = 0; i < size; i++) {
for (unsigned int j = 0; j < size; j++) {
for (unsigned int k = 0; k < size; k++) {
C[i][j] += A[i][k] * B[k][j];
}
}
}
return C;
}
template<typename T1, typename T2>
T1** outProd(T1* vec1, T2* vec2, unsigned int size) {
T1** C = new T1*[size];
for (unsigned int i = 0; i < size; i++) {
C[i] = new T1[size];
}
for (unsigned int i = 0; i < size; i++) {
for (unsigned int j = 0; j < size; j++) {
C[i][j] = vec1[i+1] * vec2[j];
}
}
return C;
}
template<typename T>
T matDet(T** A, unsigned 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;
}

15
main.cpp
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@ -1,20 +1,19 @@
// Algorithm 3 from P. Maponi,
// p. 283, doi:10.1016/j.laa.2006.07.007
#include "SM-MaponiA3.hpp"
#include <cstdlib>
#include <ctime>
#include "SM-MaponiA3.hpp"
using namespace std;
int main() {
srand((unsigned) time(0));
uint randRange = 1; // to get random integers in range [-randRange, randRange]
uint M = 3; // Dimension of the Slater-matrix
uint i, j; // Indices for iterators
unsigned int randRange = 1; // to get random integers in range [-randRange, randRange]
unsigned int M = 3; // Dimension of the Slater-matrix
unsigned int i, j; // Indices for iterators
// Declare and allocate all vectors and matrices
uint *Ar_index = new uint[M];
unsigned int *Ar_index = new unsigned int[M];
int **A = new int*[M]; // The matrix to be inverted
int **A0 = new int*[M]; // A diagonal matrix with the digonal elements of A
int **Ar = new int*[M]; // The update matrix
@ -64,8 +63,8 @@ int main() {
}
}
uint *dim = new uint(M);
uint *n_updates = new uint(M);
unsigned int *dim = new unsigned int(M);
unsigned int *n_updates = new unsigned int(M);
Sherman_Morrison(A0, A0_inv, dim, n_updates, Ar, Ar_index);
showMatrix(A0_inv, M, "A0_inv");