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Pablo Oliveira 2021-02-09 14:46:28 +01:00
parent b575cda8d6
commit aa78f94177
2 changed files with 103 additions and 97 deletions
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84
SM_MaponiA3.cpp
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@ -4,88 +4,90 @@
#include "SM_MaponiA3.hpp"
#include "Helpers.hpp"
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
unsigned int N_updates, double *Updates,
unsigned int *Updates_index) {
unsigned int k, l, lbar, i, j, tmp = M;
unsigned int *p = new unsigned int[M+1];
unsigned int *p = new unsigned int[M + 1];
double alpha, beta;
double *breakdown = new double[M+1];
double *Al = new double[M*M];
double *breakdown = new double[M + 1];
double *Al = new double[M * M];
p[0] = 0;
for (i = 0; i < M; i++) {
p[i+1] = i + 1;
p[i + 1] = i + 1;
}
// Declare auxiliary solution matrix ylk
double ***ylk = new double**[M];
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];
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++) {
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)*M+(i-1)] * Updates[(i-1)*M+(k-1)];
for (k = 1; k < M + 1; k++) {
for (i = 1; i < M + 1; i++) {
ylk[0][k][i] =
Slater_inv[(i - 1) * M + (i - 1)] * Updates[(i - 1) * M + (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]] );
for (j = l; j < M + 1; j++) {
breakdown[j] = abs(1 + ylk[l - 1][p[j]][p[j]]);
}
lbar = getMaxIndex(breakdown, M+1);
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]];
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];
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];
}
}
}
// Keep the memory location of the passed array 'Slater_inv' before 'Slater_inv'
// gets reassigned by 'matMul(...)' in the next line, by creating a new
// pointer 'copy' that points to whereever 'Slater_inv' points to now.
// Keep the memory location of the passed array 'Slater_inv' before
// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line, by creating
// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
double *copy = Slater_inv;
double *U = new double[M*M];
double *U = new double[M * M];
// Construct A-inverse from A0-inverse and the ylk
for (l = 0; l < M; l++) {
k = l+1;
k = l + 1;
for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) {
U[i*M+j] = ylk[l][p[k]][i+1] * ((p[k]-1) == j);
U[i * M + j] = ylk[l][p[k]][i + 1] * ((p[k] - 1) == j);
}
}
beta = 1 + ylk[l][p[k]][p[k]];
for (i = 0; i < M; i++) {
for (j = 0; j < M; j++) {
Al[i*M+j] = (i == j) - U[i*M+j] / beta;
Al[i * M + j] = (i == j) - U[i * M + j] / beta;
}
}
Slater_inv = matMul(Al, Slater_inv, M);
@ -94,23 +96,25 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int
// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
for (i = 0; i < M; i++) {
for (j = 0; j < M; j++) {
copy[i*M+j] = Slater_inv[i*M+j];
copy[i * M + j] = Slater_inv[i * M + j];
}
}
for (l = 0; l < M; l++) {
for (k = 0; k < M+1; k++) {
delete [] ylk[l][k];
for (k = 0; k < M + 1; k++) {
delete[] ylk[l][k];
}
delete [] ylk[l];
delete[] ylk[l];
}
delete [] Al, U;
delete [] p, breakdown;
delete[] Al, U;
delete[] p, breakdown;
}
extern "C" {
void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, double **linUpdates, unsigned int **Updates_index)
{
MaponiA3(*linSlater0, *linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
MaponiA3(*linSlater0, *linSlater_inv, *Dim, *N_updates, *linUpdates,
*Updates_index);
}
}

4
SM_MaponiA3.hpp
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@ -1 +1,3 @@
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int N_updates, double *Updates, unsigned int *Updates_index);
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
unsigned int N_updates, double *Updates,
unsigned int *Updates_index);