How can I make my loop works?
I know P0 (my initial guess)
P0 =
3.5378 -2.3325
-2.3325 3.5378
X =
1.2448 -0.4685
-0.4685 1.2448
Hcore =
-1.1204 -0.9583
-0.9583 -1.1204
g(1,1,1,1) = 0.7746 g(2,2,2,2) = 0.7746 g(1,1,2,2) = 0.5697 g(2,2,1,1) = 0.5697 g(2,1,1,1) = 0.4441 g(1,2,1,1) = 0.4441 g(1,1,2,1) = 0.4441 g(1,1,1,2) = 0.4441 g(2,2,2,1) = 0.4441 g(2,2,1,2) = 0.4441 g(2,1,2,2) = 0.4441 g(1,2,2,2) = 0.4441 g(2,1,2,1) = 0.2970 g(1,2,2,1) = 0.2970 g(1,2,1,2) = 0.2970 g(2,1,1,2) = 0.2970
and I am trying to find a P1 when
(2.^-2).*(P1(i,j)-P0(i,j))^2)^(1/2)) < 10^-7.
My loop should use P0 to find a new P1, and then P0 becomes P1, when it tries to find another P1 again...until the criteria is satisfied.
for i=1:2
for j=1:2
while (((2.^-2).*(P1(i,j)-P0(i,j))^2)^(1/2)) < 10^-7
for i=1:2
for j=1:2
for k=1,2
for l=1,2
F1 = Hcore + (P1(i,j)).*(g(k,l,j,i) - 0.5.*g(k,i,j,l))
Ft1 = (ctranspose(X))*F1*X
[Ct1, Dt1]=eig(Ft1)
C1 = X*Ct1
P1 = 2.*C1*(ctranspose(C1))
end
end
end
end
end
end
end
