[molpro-user] 2006.1 compilation, main_cvb.f, iunset

[Mikael Johansson]

Hello!

Thanks!

On Wed, 7 Jun 2006, Nick Wilson wrote:

>
> It looks as if this happens if you don't select the default during configure 
> for:
> Enter max number of states per symmetry
> This piece of code is still hard coded to the default of 20.
>
> I'm building a patch now and will deposit it when it has been fully tested

>>       data iunset/0,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1,
>>      >            0,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1/

Being totally ignorant about what iunset does, I'm just guessing here: 
For, say, 21 states per symmetry, should the piece of code look like:

        data iunset/0,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1
       >            0,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1,1,1,1,1, 1/

? Also, I assume the compilers that accepted the too short data statement 
have initialized the data improperly if max number of states per symmetry 
<> 20? All the tests passed, though.

Have a nice day,
     Mikael J.

--
Mikael Johansson, application specialist, science support, chemistry
CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi