[CP2K:5368] Re: Implementing new functionals

[hut... at chem.uzh.ch]

Yes, that is correct. The scaling term is missing.
It seems that Fawzi (he did this functional) has not
submitted the Maple worksheet to the repository. 
At least I cannot find it.
I don't know when I will find time to work on the code directly.

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 06/05/2014 12:23AM
Subject: [CP2K:5368] Re: Implementing new functionals

I got -128.868055451878774 using that input file. However I was looking at the xc_b97.F file with Narbe today and he noticed what is likely the cause of the problem we've been noticing. Currently, the exchange energy density is being evaluated without attenuation. The exchange energy density in range-separated functionals uses the erfc(w*r)/r operator instead of 1/r, so there is an additional attenuation function (F) that appears in the integrand. The spin-polarized equation for F can be found in the wB97X-V paper (Equation 9). The only modification that needs to be made to the existing maple code is the inclusion of the F functional between e_lsda_x_a and gx_a (i.e. for the energy evaluation only, it would look like:

exc = scale_x * (e_lsda_x_a * Fx_a * gx_a + e_lsda_x_b * Fx_b *gx_b) + scale_c * (e_lsda_c_ab * gc_ab + e_lsda_c_a * gc_a + e_lsda_c_b * gc_b)

Would you mind modifying the source code or else directing me to the b97 maple file so that I can do so?  
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