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:[email protected]] 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 The early bird gets the worm, but the second mouse gets the cheese. - S. Wright If you go through a lot of hammers each month, I don't think it necessarily means you're a hard worker. It may just mean that you have a lot to learn about proper hammer maintenance - J. Handey _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
