[Wien] Small bug in lstart.f

[Peter Blaha]

> I found a small bug in the lstart.f subroutine,
> when it calculates the total core charge inside the
> sphere..
>
> Line 410: it says
> CALL SOMM (DR,Dp,DQ,DPAS,CTEST1,0,NP0)
>
> but...ctest1 is not defined!!
> and for certain compiler undefined variables are NOT
> set to zero by default (e.g. for the ifc compiler,
> one should use the option `-zero' to achieve that)
> Since for the total core charge calculated two lines above
> `ctest' is given a value of 1.d0, I guess one
> should define ctest1 equal to 1.d0 too.
> In any case it does not change much if it is zero, but
> the important thing is that the code does not fish into the memory
> and get strange values..

I disagree, there is no bug.

It is true that CTEST1 is not set to any number in lstart.f, but in
subroutine SOMM:
      SUBROUTINE SOMM (DR,DP,DQ,DPAS,DA,M,NP)
      ....
      DA=0.d0

Thus, there MUST not be any difference. (Certainly CTEST should not be
initialized by 1.d0, but by 0.d0, but again, it does not matter since it
is initialized to zero later on.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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