[CPMD-list] constraints revisited

[Phineus Markwick]

Dear cpmd-list,

In trying to incorporate a new constraint into cpmd, I have a problem in 
the program CNSTFC.F at the point:

         DO K=1,KMAX
           DO N=1,NODIM
            ANORM(N,I)=ANORM(N,I)+DX(K)*ASKEL(N,I,K)
           ENDDO
         ENDDO
       ENDDO

can anybody tell me exactly what the matrix ASKEL(N,I,K) is and where 
its components are defined?

As I am now sure that the problem is in the program CNSTFC.F (thanks 
Axel!), I have included my edited version of this program as an attachment.

In my test system, the distance constraint is formulated using the 
coordinates of 10 atoms, so dX (or dR) is a vector with 30 components, 
and KMAX=30. I think that the problem comes from the fact that all 
N*I*30 components of the matrix ASKEL are not defined.

Once again, I would appreciate any help or comments,

best regards,
Phineus Markwick.
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