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https://github.com/TREX-CoE/Sherman-Morrison.git
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Ran: clang-format --style=LLVM on *.cpp and *.hpp files.
This commit is contained in:
Francois Coppens
parent
fad8eb2e89
commit
e5648f7485
@ -1,127 +1,122 @@
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// SM_Helpers.hpp
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// Some usefull helper functions to support the Maponi algorithm.
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#include <cmath>
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#include <cstring>
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#include <iostream>
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#include <string>
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#include <cstring>
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#include <cmath>
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void Switch(unsigned int *p, unsigned int l, unsigned int lbar);
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void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk);
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk);
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template<typename T>
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void showScalar(T scalar, std::string name) {
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std::cout << name << " = " << scalar << std::endl << std::endl;
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template <typename T> void showScalar(T scalar, std::string name) {
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std::cout << name << " = " << scalar << std::endl << std::endl;
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}
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template<typename T>
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template <typename T>
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void showVector(T *vector, unsigned int size, std::string name) {
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std::cout << name << " = " << std::endl;
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for (unsigned int i = 0; i < size; i++) {
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std::cout << "[ " << vector[i] << " ]" << std::endl;
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}
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std::cout << std::endl;
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std::cout << name << " = " << std::endl;
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for (unsigned int i = 0; i < size; i++) {
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std::cout << "[ " << vector[i] << " ]" << std::endl;
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}
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std::cout << std::endl;
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}
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template<typename T>
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template <typename T>
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void showMatrix(T *matrix, unsigned int M, std::string name) {
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std::cout.precision(17);
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std::cout << name << " = [" << std::endl;
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for (unsigned int i = 0; i < M; i++) {
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std::cout << "[";
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for (unsigned int j = 0; j < M; j++) {
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if (matrix[i*M + j] >= 0) {
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std::cout << " " << matrix[i*M + j] << ",";
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}
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else {
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std::cout << " " << matrix[i*M + j] << "," ;
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}
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}
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std::cout << " ]," << std::endl;
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std::cout.precision(17);
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std::cout << name << " = [" << std::endl;
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for (unsigned int i = 0; i < M; i++) {
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std::cout << "[";
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for (unsigned int j = 0; j < M; j++) {
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if (matrix[i * M + j] >= 0) {
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std::cout << " " << matrix[i * M + j] << ",";
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} else {
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std::cout << " " << matrix[i * M + j] << ",";
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}
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}
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std::cout << "]" << std::endl;
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std::cout << std::endl;
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std::cout << " ]," << std::endl;
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}
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std::cout << "]" << std::endl;
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std::cout << std::endl;
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}
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template<typename T>
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T *transpose(T *A, unsigned int M) {
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T *B = new T[M*M];
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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B[i*M + j] = A[i + j*M];
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}
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template <typename T> T *transpose(T *A, unsigned int M) {
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T *B = new T[M * M];
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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B[i * M + j] = A[i + j * M];
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}
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return B;
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}
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return B;
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}
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template<typename T>
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void matMul(T *A, T *B, T *C, unsigned int M) {
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memset(C, 0, M*M*sizeof(T));
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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for (unsigned int k = 0; k < M; k++) {
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C[i*M+j] += A[i*M+k] * B[k*M+j];
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}
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}
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template <typename T> void matMul(T *A, T *B, T *C, unsigned int M) {
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memset(C, 0, M * M * sizeof(T));
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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for (unsigned int k = 0; k < M; k++) {
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C[i * M + j] += A[i * M + k] * B[k * M + j];
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}
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}
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}
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}
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template<typename T1, typename T2>
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template <typename T1, typename T2>
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T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
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T1 *C = new T1[M*M];
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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C[i*M+j] = vec1[i+1] * vec2[j];
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}
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T1 *C = new T1[M * M];
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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C[i * M + j] = vec1[i + 1] * vec2[j];
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}
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return C;
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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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template <typename T> 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++)
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temp[i] = new T[M];
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if (M == 1) {
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return A[0][0];
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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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} 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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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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}
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return det;
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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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delete [] temp;
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return det;
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}
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delete[] temp;
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}
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template<typename T>
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bool is_identity(T *A, unsigned int M, double tolerance) {
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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if (i==j && fabs(A[i*M+j]-1) > tolerance) return false;
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if (i!=j && fabs(A[i*M+j]) > tolerance) return false;
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}
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}
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return true;
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template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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if (i == j && fabs(A[i * M + j] - 1) > tolerance)
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return false;
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if (i != j && fabs(A[i * M + j]) > tolerance)
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return false;
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}
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}
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return true;
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}
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@ -1,3 +1,2 @@
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index);
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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@ -1,3 +1,2 @@
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void MaponiA3S(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index);
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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@ -1,12 +1,12 @@
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// Naïve Sherman Morrison
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void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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double *Updates, unsigned int *Updates_index);
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// Sherman Morrison, with J. Slagel splitting
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// http://hdl.handle.net/10919/52966
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void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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double *Updates, unsigned int *Updates_index);
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// Sherman Morrison, leaving zero denominators for later
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void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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double *Updates, unsigned int *Updates_index);
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@ -1,15 +1,15 @@
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#include "SM_Helpers.hpp"
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void Switch(unsigned int *p, unsigned int l, unsigned int lbar) {
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unsigned int tmp = p[l+1];
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p[l+1] = p[lbar];
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unsigned int tmp = p[l + 1];
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p[l + 1] = p[lbar];
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p[lbar] = tmp;
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}
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void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk) {
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unsigned int lbar = l+1, max =0;
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk) {
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unsigned int lbar = l + 1, max = 0;
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unsigned int index = 0, component = 0;
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unsigned int tmp = 0;
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double breakdown = 0;
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@ -17,11 +17,12 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
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index = p[j];
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component = Updates_index[index - 1];
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breakdown = abs(1 + ylk[l][index][component]);
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#ifdef DEBUG
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#ifdef DEBUG
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std::cout << "Inside selectLargestDenominator()" << std::endl;
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std::cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "]) = " << breakdown << std::endl;
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std::cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "]["
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<< component << "]) = " << breakdown << std::endl;
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std::cout << std::endl;
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#endif
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#endif
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if (breakdown > max) {
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max = breakdown;
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lbar = j;
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@ -6,19 +6,18 @@
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// #define DEBUG
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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/*
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DECLARE AND INITIALISE ARRAYS
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*/
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unsigned int k, l, i, j, component;
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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unsigned int *p = new unsigned int[N_updates + 1]{0};
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double alpha, beta;
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double *Al = new double[Dim * Dim];
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double *next = new double[Dim*Dim] {0};
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double *next = new double[Dim * Dim]{0};
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double *last = Slater_inv, *tmp;
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// Populate update-order vector
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@ -31,96 +30,94 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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for (l = 0; l < N_updates; l++) {
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ylk[l] = new double *[N_updates + 1];
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for (k = 0; k < N_updates + 1; k++) {
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ylk[l][k] = new double[Dim + 1] {0};
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ylk[l][k] = new double[Dim + 1]{0};
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}
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}
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/*
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START ALGORITHM
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*/
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// Calculate the {y_{0,k}}
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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#ifdef DEBUG
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std::cout << "Compute y0k: " << std::endl;
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std::cout << "ylk[0][" << k << "][:]";
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std::cout << std::endl;
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#endif
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#endif
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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* Updates[(k-1)*Dim + (j-1)];
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ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
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Updates[(k - 1) * Dim + (j - 1)];
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}
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}
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#ifdef DEBUG
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#ifdef DEBUG
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showVector(ylk[0][k], Dim, "");
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#endif
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#endif
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}
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// Calculate the {y_{l,k}} from the {y_{0,k}}
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for (l = 0; l < N_updates; l++) {
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#ifdef DEBUG
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#ifdef DEBUG
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std::cout << "In outer compute-ylk-loop: l = " << l << std::endl;
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std::cout << std::endl;
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#endif
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#endif
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// For given l select intermediate update with largest break-down val
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selectLargestDenominator(l, N_updates, Updates_index, p, ylk);
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// Select component and comp. bd-condition.
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component = Updates_index[p[l+1] - 1];
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beta = 1 + ylk[l][p[l+1]][component];
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#ifdef DEBUG
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std::cout << "p[l+1] = " << p[l+1] << std::endl;
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component = Updates_index[p[l + 1] - 1];
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beta = 1 + ylk[l][p[l + 1]][component];
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#ifdef DEBUG
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std::cout << "p[l+1] = " << p[l + 1] << std::endl;
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std::cout << "component = " << component << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "] = " << beta << std::endl;
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std::cout << std::endl;
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#endif
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#endif
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if (fabs(beta) < 1e-3) {
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std::cerr << "Break-down occured." << std::endl;
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}
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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std::cout << "Compute intermediate update to Slater_inv" << std::endl;
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std::cout << "component = " << component << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << std::endl;
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std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "]" << std::endl;
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std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
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<< std::endl;
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std::cout << std::endl;
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#endif
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[l+1]][i + 1] / beta;
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Al[i * Dim + j] =
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(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] / beta;
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}
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}
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matMul(Al, last, next, Dim);
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tmp = next;
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next = last;
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last = tmp;
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#ifdef DEBUG
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#ifdef DEBUG
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showMatrix(last, Dim, "last");
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#endif
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#endif
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// For given l != 0 compute the next {y_{l,k}}
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for (k = l+2; k < N_updates+1; k++) {
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for (k = l + 2; k < N_updates + 1; k++) {
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alpha = ylk[l][p[k]][component] / beta;
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#ifdef DEBUG
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#ifdef DEBUG
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std::cout << "Inside k-loop: k = " << k << std::endl;
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std::cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << std::endl;
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std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
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std::cout << std::endl;
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#endif
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#endif
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for (i = 1; i < Dim + 1; i++) {
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ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
|
||||
- alpha * ylk[l][p[l+1]][i];
|
||||
ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
|
||||
}
|
||||
}
|
||||
}
|
||||
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
|
||||
|
||||
|
||||
memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
|
||||
|
||||
/*
|
||||
CLEANUP MEMORY
|
||||
@ -136,11 +133,9 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
}
|
||||
|
||||
extern "C" {
|
||||
void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
|
||||
unsigned int *N_updates, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
MaponiA3(*linSlater_inv, *Dim,
|
||||
*N_updates, *linUpdates,
|
||||
*Updates_index);
|
||||
}
|
||||
void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
|
||||
unsigned int *N_updates, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
}
|
||||
}
|
||||
|
||||
@ -6,19 +6,17 @@
|
||||
|
||||
#define DEBUG
|
||||
|
||||
void MaponiA3S(double *Slater_inv, unsigned int Dim,
|
||||
unsigned int N_updates, double *Updates,
|
||||
unsigned int *Updates_index) {
|
||||
|
||||
void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double *Updates, unsigned int *Updates_index) {
|
||||
/*
|
||||
DECLARE AND INITIALISE ARRAYS
|
||||
*/
|
||||
|
||||
unsigned int k, l, i, j, component;
|
||||
unsigned int *p = new unsigned int[N_updates + 1] {0};
|
||||
unsigned int *p = new unsigned int[N_updates + 1]{0};
|
||||
double alpha, beta;
|
||||
double *Al = new double[Dim * Dim];
|
||||
double *next = new double[Dim*Dim] {0};
|
||||
double *next = new double[Dim * Dim]{0};
|
||||
double *last = Slater_inv, *tmp;
|
||||
|
||||
// Populate update-order vector
|
||||
@ -31,96 +29,94 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
|
||||
for (l = 0; l < N_updates; l++) {
|
||||
ylk[l] = new double *[N_updates + 1];
|
||||
for (k = 0; k < N_updates + 1; k++) {
|
||||
ylk[l][k] = new double[Dim + 1] {0};
|
||||
ylk[l][k] = new double[Dim + 1]{0};
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
/*
|
||||
START ALGORITHM
|
||||
*/
|
||||
|
||||
// Calculate the {y_{0,k}}
|
||||
for (k = 1; k < N_updates + 1; k++) {
|
||||
#ifdef DEBUG
|
||||
#ifdef DEBUG
|
||||
std::cout << "Compute y0k: " << std::endl;
|
||||
std::cout << "ylk[0][" << k << "][:]";
|
||||
std::cout << std::endl;
|
||||
#endif
|
||||
#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)]
|
||||
* Updates[(k-1)*Dim + (j-1)];
|
||||
ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
|
||||
Updates[(k - 1) * Dim + (j - 1)];
|
||||
}
|
||||
}
|
||||
#ifdef DEBUG
|
||||
#ifdef DEBUG
|
||||
showVector(ylk[0][k], Dim, "");
|
||||
#endif
|
||||
#endif
|
||||
}
|
||||
|
||||
// Calculate the {y_{l,k}} from the {y_{0,k}}
|
||||
for (l = 0; l < N_updates; l++) {
|
||||
#ifdef DEBUG
|
||||
#ifdef DEBUG
|
||||
std::cout << "In outer compute-ylk-loop: l = " << l << std::endl;
|
||||
std::cout << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
|
||||
// For given l select intermediate update with largest break-down val
|
||||
selectLargestDenominator(l, N_updates, Updates_index, p, ylk);
|
||||
|
||||
// Select component and comp. bd-condition.
|
||||
component = Updates_index[p[l+1] - 1];
|
||||
beta = 1 + ylk[l][p[l+1]][component];
|
||||
#ifdef DEBUG
|
||||
std::cout << "p[l+1] = " << p[l+1] << std::endl;
|
||||
component = Updates_index[p[l + 1] - 1];
|
||||
beta = 1 + ylk[l][p[l + 1]][component];
|
||||
#ifdef DEBUG
|
||||
std::cout << "p[l+1] = " << p[l + 1] << std::endl;
|
||||
std::cout << "component = " << component << std::endl;
|
||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << std::endl;
|
||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
|
||||
<< "] = " << beta << std::endl;
|
||||
std::cout << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
if (fabs(beta) < 1e-3) {
|
||||
std::cerr << "Break-down occured." << std::endl;
|
||||
}
|
||||
|
||||
// Compute intermediate update to Slater_inv
|
||||
#ifdef DEBUG
|
||||
// Compute intermediate update to Slater_inv
|
||||
#ifdef DEBUG
|
||||
std::cout << "Compute intermediate update to Slater_inv" << std::endl;
|
||||
std::cout << "component = " << component << std::endl;
|
||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << std::endl;
|
||||
std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << std::endl;
|
||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
|
||||
<< "]" << std::endl;
|
||||
std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
|
||||
<< std::endl;
|
||||
std::cout << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
for (i = 0; i < Dim; i++) {
|
||||
for (j = 0; j < Dim; j++) {
|
||||
Al[i*Dim + j] = (i == j) - (j == component-1)
|
||||
* ylk[l][p[l+1]][i + 1] / beta;
|
||||
Al[i * Dim + j] =
|
||||
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] / beta;
|
||||
}
|
||||
}
|
||||
matMul(Al, last, next, Dim);
|
||||
tmp = next;
|
||||
next = last;
|
||||
last = tmp;
|
||||
#ifdef DEBUG
|
||||
#ifdef DEBUG
|
||||
showMatrix(last, Dim, "last");
|
||||
#endif
|
||||
#endif
|
||||
|
||||
// For given l != 0 compute the next {y_{l,k}}
|
||||
for (k = l+2; k < N_updates+1; k++) {
|
||||
for (k = l + 2; k < N_updates + 1; k++) {
|
||||
alpha = ylk[l][p[k]][component] / beta;
|
||||
#ifdef DEBUG
|
||||
#ifdef DEBUG
|
||||
std::cout << "Inside k-loop: k = " << k << std::endl;
|
||||
std::cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << std::endl;
|
||||
std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
|
||||
std::cout << std::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];
|
||||
ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
|
||||
}
|
||||
}
|
||||
}
|
||||
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
|
||||
|
||||
|
||||
memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
|
||||
|
||||
/*
|
||||
CLEANUP MEMORY
|
||||
@ -136,11 +132,9 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim,
|
||||
}
|
||||
|
||||
extern "C" {
|
||||
void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
|
||||
unsigned int *N_updates, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
MaponiA3S(*linSlater_inv, *Dim,
|
||||
*N_updates, *linUpdates,
|
||||
*Updates_index);
|
||||
}
|
||||
void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
|
||||
unsigned int *N_updates, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
}
|
||||
}
|
||||
|
||||
@ -11,46 +11,38 @@ double threshold() {
|
||||
|
||||
// Naïve Sherman Morrison
|
||||
void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double *Updates, unsigned int *Updates_index)
|
||||
{
|
||||
|
||||
double *Updates, unsigned int *Updates_index) {
|
||||
std::cerr << "Called SM1 with " << N_updates << " updates" << std::endl;
|
||||
double C[Dim];
|
||||
double D[Dim];
|
||||
|
||||
unsigned int l = 0;
|
||||
// For each update
|
||||
while (l < N_updates)
|
||||
{
|
||||
while (l < N_updates) {
|
||||
// C = A^{-1} x U_l
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
C[i] = 0;
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
|
||||
}
|
||||
}
|
||||
|
||||
// Denominator
|
||||
double den = 1 + C[Updates_index[l] - 1];
|
||||
if (fabs(den) < threshold())
|
||||
{
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
|
||||
if (fabs(den) < threshold()) {
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
|
||||
<< std::endl;
|
||||
}
|
||||
double iden = 1 / den;
|
||||
|
||||
// D = v^T x A^{-1}
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
|
||||
}
|
||||
|
||||
// A^{-1} = A^{-1} - C x D / den
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
double update = C[i] * D[j] * iden;
|
||||
Slater_inv[i * Dim + j] -= update;
|
||||
}
|
||||
@ -63,9 +55,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
// Sherman Morrison, with J. Slagel splitting
|
||||
// http://hdl.handle.net/10919/52966
|
||||
void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double *Updates, unsigned int *Updates_index)
|
||||
{
|
||||
|
||||
double *Updates, unsigned int *Updates_index) {
|
||||
std::cerr << "Called SM2 with updates " << N_updates << std::endl;
|
||||
double C[Dim];
|
||||
double D[Dim];
|
||||
@ -76,27 +66,23 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
|
||||
unsigned int l = 0;
|
||||
// For each update
|
||||
while (l < N_updates)
|
||||
{
|
||||
while (l < N_updates) {
|
||||
// C = A^{-1} x U_l
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
C[i] = 0;
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
|
||||
}
|
||||
}
|
||||
|
||||
// Denominator
|
||||
double den = 1 + C[Updates_index[l] - 1];
|
||||
if (fabs(den) < threshold())
|
||||
{
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
|
||||
if (fabs(den) < threshold()) {
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
|
||||
<< std::endl;
|
||||
|
||||
// U_l = U_l / 2 (do the split)
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
later_updates[later * Dim + j] = Updates[l * Dim + j] / 2.0;
|
||||
C[j] /= 2.0;
|
||||
}
|
||||
@ -108,16 +94,13 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double iden = 1 / den;
|
||||
|
||||
// D = v^T x A^{-1}
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
|
||||
}
|
||||
|
||||
// A^{-1} = A^{-1} - C x D / den
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
double update = C[i] * D[j] * iden;
|
||||
Slater_inv[i * Dim + j] -= update;
|
||||
}
|
||||
@ -125,17 +108,14 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
l += 1;
|
||||
}
|
||||
|
||||
if (later > 0)
|
||||
{
|
||||
if (later > 0) {
|
||||
SM2(Slater_inv, Dim, later, later_updates, later_index);
|
||||
}
|
||||
}
|
||||
|
||||
// Sherman Morrison, leaving zero denominators for later
|
||||
void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double *Updates, unsigned int *Updates_index)
|
||||
{
|
||||
|
||||
double *Updates, unsigned int *Updates_index) {
|
||||
std::cerr << "Called SM3 with updates " << N_updates << std::endl;
|
||||
double C[Dim];
|
||||
double D[Dim];
|
||||
@ -146,26 +126,22 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
|
||||
unsigned int l = 0;
|
||||
// For each update
|
||||
while (l < N_updates)
|
||||
{
|
||||
while (l < N_updates) {
|
||||
// C = A^{-1} x U_l
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
C[i] = 0;
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
|
||||
}
|
||||
}
|
||||
|
||||
// Denominator
|
||||
double den = 1 + C[Updates_index[l] - 1];
|
||||
if (fabs(den) < threshold())
|
||||
{
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l] << std::endl;
|
||||
if (fabs(den) < threshold()) {
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
|
||||
<< std::endl;
|
||||
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
later_updates[later * Dim + j] = Updates[l * Dim + j];
|
||||
}
|
||||
later_index[later] = Updates_index[l];
|
||||
@ -176,16 +152,13 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double iden = 1 / den;
|
||||
|
||||
// D = v^T x A^{-1}
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
|
||||
}
|
||||
|
||||
// A^{-1} = A^{-1} - C x D / den
|
||||
for (unsigned int i = 0; i < Dim; i++)
|
||||
{
|
||||
for (unsigned int j = 0; j < Dim; j++)
|
||||
{
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
double update = C[i] * D[j] * iden;
|
||||
Slater_inv[i * Dim + j] -= update;
|
||||
}
|
||||
@ -193,8 +166,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
l += 1;
|
||||
}
|
||||
|
||||
if (later > 0)
|
||||
{
|
||||
if (later > 0) {
|
||||
SM3(Slater_inv, Dim, later, later_updates, later_index);
|
||||
}
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user