[CPMD-list] about hessian maatrix

[Axel Kohlmeyer]

On 9/16/06, Yong Zhang <zhangymall11 at gmail.com> wrote:
>
> Hi

dear yong.

> I know that the hessian matrix is included in the restart file, which can be

sorry, but this is not correct. please have a look at the files rv30.F and
wv30.F and especially store.inc. as you will see, that is only a partial
hessian stored in the restart file (section 28) for transition state search.

> used for later calulations. I want to use the hessian matrix from a
> "geometry optimization" to do some analysis. And (1) how can I extract the
> hessian from the restart file and make it "readable" for my own code or (2)
> is this information available and accessible easily in other files?

the (nuclear) hessian is stored in a file called (tada...) HESSIAN
which is directly readable as it is formatted.
please see the files hessout.F and hessin.F for details.

cheers,
   axel.

>
> Thanks
>
>
>
> Yong
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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