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François Coppens 2021-02-19 19:11:44 +01:00
parent 48c27eb47e
commit 5b56a8e8a7
2 changed files with 25 additions and 13 deletions
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4
Octave-tests/SMMaponiA3.m
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@ -24,7 +24,7 @@ clc ## Clear the screen
## Define the matrix to be inverted. This is example 8 from the paper
## In the future this matrix needs to be read from the function call arguments
A=[1,0, 1,-1; ...
0,-1, 1, -1; ...
0, 1, 1, 0; ...
-1,0,-1, 0; ...
1,1, 1, 1];
A0=diag(diag(A)); ## The diagonal part of A
@ -43,7 +43,7 @@ Ainv=zeros(nCols,nCols);
ylk=zeros(nCols,nCols,nCols);
p=zeros(nCols,1);
breakdown=zeros(nCols,1);
cutOff=10e-6
cutOff=1e-10
A,A0
printf("Determinant of A is: %d\n",det(A))

34
SM_MaponiA3.cpp
View File

@ -26,29 +26,34 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
}
cout << endl;
// Calculate all the y0k in Dim^2 multiplications instead of Dim^3
// Calculate the y0k
for (k = 1; k < N_updates + 1; k++) {
for (i = 1; i < Dim + 1; i++) {
cout << k << "," << i << endl;
ylk[0][k][i] =
Slater_inv[(i - 1) * Dim + (i - 1)] * Updates[(i - 1) * Dim + (k - 1)];
for (j = 1; j < Dim + 1; j++) {
ylk[0][k][i] += Slater_inv[(i-1)+(j-1)*Dim]
* Updates[(k-1)*Dim+(j-1)];
}
}
}
cout << endl;
cout << "y0k = " << endl;
for (k = 1; k < N_updates + 1; k++) {
cout << "[ ";
for (i = 1; i < Dim + 1; i++) {
cout << ylk[0][k][i] << " ";
}
cout << " ]" << endl;
cout << "[ ";
for (i = 1; i < Dim + 1; i++) {
cout << ylk[0][k][i] << " ";
}
cout << " ]" << endl;
}
cout << endl;
cout << endl;
cout << "EVERYTHING LOOKS CORRECT UPTO THIS POINT" << endl;
cout << "NEXT STEP: COMP. YLKs FROM Y0Ks" << endl << endl;
showVector(p, N_updates + 1, "p");
showVector(Updates_index, N_updates, "Updates_index");
// Calculate all the ylk from the y0k
for (l = 1; l < N_updates; l++) {
for (j = l; j < N_updates + 1; j++) {
@ -56,15 +61,21 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
cout << component << endl;
breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
}
showVector(breakdown, N_updates+1, "breakdown");
lbar = getMaxIndex(breakdown, N_updates + 1);
cout << "lbar = " << lbar << endl;
// Reset breakdown back to 0 for next round to avoid case where its first element is always the largest
for (i = 0; i < N_updates + 1; i++) {
breakdown[i] = 0;
}
cout << "l = " << l << endl;
cout << "p[l] = " << p[l] << endl;
cout << "p[lbar] = " << p[lbar] << endl;
tmp = p[l];
p[l] = p[lbar];
p[lbar] = tmp;
component = Updates_index[p[l] - 1];
cout << "component = " << component << endl;
beta = 1 + ylk[l - 1][p[l]][component];
if (beta == 0) {
cout << "Break-down occured. Exiting..." << endl;
@ -72,6 +83,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
for (k = l + 1; k < N_updates + 1; k++) {
alpha = ylk[l - 1][p[k]][component] / beta;
cout << "alpha = " << alpha << endl;
for (i = 1; i < Dim + 1; i++) {
ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i];
}