[molpro-user] matrop and gdirect

[Alexander Mitrushchenkov]

Peter,

This is a known bug and it has been fixed in 2006.4. I will eventually make  a 
patch for 2006.1 too.

Cheers

Sasha

On Sunday 25 May 2008 11:30:59 Peter Reinhardt wrote:
> Dear all,
> when trying to use MATROP in a Kohn-Sham calculation, the
> use of GDIRECT seems to be compromised (input joined below) :
> in order to calculate a Coulomb matrix, matrop seems to calculate
> a correct matrix, but the subsequent use of KS to verify the solution
> obtained before gives complete non-sense. (MOLPRO Version 2006.1)
>
> The matrix saved to disk after the MATROP operation, however,
> is the same in the two cases (integral-direct or not).
>
> Did anyone see the same behaviour ?
>
>
> Yours,
>    Peter Reinhardt
>
> --------------------------------------------------------------
>
> *** MOLPRO input : water molecule
>
> basis=aug-cc-pvdz;
>
> geom={angstrom;
> O;H1,O,0.95;H2,O,0.95,H1,105.0;}
>
> gdirect;
>
> {ks,pw91;
> wf, 10
> save,2200.1
> }
>
> {matrop
> load,orb,orb,2200.1
> dens,densu,orb,  5
> coul,cc,densu
> write,cc,coul_direct.mat,erase
> }
>
> {ks,pw91;
> start,2200.1
> wf, 10
> maxit,3;}



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Mécanique et Simulation Multi-échelles (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
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