How can I make my loop works?
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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 %convergence criteria
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
1 个评论
Stephen23
2014-9-29
编辑:Stephen23
2014-9-29
Your initial value P0 never gets referred to inside the loop. Fix this, and you probably fix the problem.
Note: you should avoid using i and j as the names of variables, as these are the names of the inbuilt imaginary unit . Accidental overloading of inbuilt functions and variables can cause all sorts of hard-to-diagnose problems...
回答(1 个)
Image Analyst
2014-9-28
I don't see P0 mentioned inside your while loop at all. I don't even see where P0 is initialized. But I'm sure this will solve the problem: http://blogs.mathworks.com/videos/2012/07/03/debugging-in-matlab/
4 个评论
Iain
2014-9-29
If P0 is setup before the loops start, and you're using the check "(((2.^-2).*(P1(i,j)-P0(i,j))^2)^(1/2)) < 10^-7", then what you're checking for is P1 is being approximately equal to the very original P0, and not the immediately prior P0.
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