The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

none of the perturbation theories are implemented in wavelets (yet).
For the third derivatives with norm conserving PSP, they are
implemented for the following:
* 3 derivatives wrt E field
* 2 wrt E field and one atomic position
See the tutorials on response function calculations of Raman spectra
http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_nlo.html

Matthieu

On Wed, Oct 7, 2009 at 12:31 PM, Silvio a Beccara <s.abeccara@gmail.com> 
wrote:
> Dear friends,
>
> I would like to know wether the third derivative of the energy has been
> implemented in Abinit (a search only gave one mail of about one year ago,
> with a negative answer), and if so, if it is available with the wavelets
> basis set.
>
> Kind regards
>
> Silvio a Beccara
> University of Trento - Italy
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com