[Pw_forum] Optical Properties Postprocessing Package

[Paul M. Grant]

Thanks, Conor.  I was also contacted by the author of epsilon.f90, Andrea
Banassi. As far as I can determine from her code, the anisotropic Drude
plasma energy (actually, omega-p squared, a tensor) is not included.  As to
"contributing," is there a "developer's guide" outlining standards for
modules, includes, use-only pairs and general protocols for executable
coding?  I can figure some of this out by experimentation, but surely there
must be a standards document around somewhere in the pwscf community.

-Paul 

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Conor Hogan
Sent: Wednesday, February 07, 2007 2:44 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Optical Properties Postprocessing Package

Hi Paul,

espresso 3.2 contains the routine PP/epsilon.f90
which will calculate the dielectric function at the RPA level.
If you wanted to contribute and add the reflectance and sum rules, it
shouldnt be so hard...!

all the best
Conor

On Wed, February 7, 2007 5:32 am, Paul M. Grant said:
> I've done a crude search of the pw_forum archives (and also the manual for
> PWscf) and was not able to find any mention of a postpocessing package
> that
> would compute from the band eigen-output of pw.x the (perhaps anisotropic)
> optical properties (epsilon(omega), refractive indices, reflectance, sum
> rules, etc.) of the system under study (such as contained in the
> properties
> portion of the UK packages CASTEP and CRYSTAL).  At a very minimum, one
> would require computing the imaginary part of the epsilon(omega) and the
> plasma tensors (this latter quantity results from the integration of the
> dyad product of the k-space directional group velocities over the Fermi
> surface of an anisotropic metal).  Does a PP tool such as this exist with
> the PWscf community?
>
>
>
> Paul M. Grant, PhD
>
> Principal, W2AGZ Technologies
>
> Visiting Scholar, Applied Physics, Stanford University
>
> EPRI Science Fellow (Retired)
>
> IBM Research Staff Member Emeritus
>
>  <mailto:w2agz at pacbell.net> w2agz at pacbell.net
>
>  <http://www.w2agz.com/> http://www.w2agz.com
>
>
>
>
>
>
>
>


----

Dr. Conor Hogan                                --- -----  ---   ---
Dipartimento di Fisica e CNR-INFM             |      :   |     :
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 72594908                          |      :       | :
Fax: +39 06 2023507                            ---   :    ---  :
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical
                                              Spectroscopy Facility
                                              http://www.etsf.eu

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Wright

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