[Pw_forum] correction to functional.f90 (4.1): optx identified as a meta-GGA functional

[Latévi Max LAWSON DAKU]

Hi,

Line 399 of functional.f90:

    ismeta     =  (igcx == 7) .or. (igcx == 6 )

should be changed to

    ismeta     =  (igcx == 7)

That is, the OPTX functional was flagged as a meta-GGA.


I noticed this while trying to generate a pseudopotential
with ld1.x  using the OLYP functional (input key "olyp").

By the way, the following comment is written in functional.90.

  !              "olyp"  = "nox+lyp+optx+blyp"!!! UNTESTED !!!

Does this mean, simply, that the olyp shortname is not well tested?
or something else?


By the way, I noticed that the keyword "blyp" is used for designating
both the blyp XC functional and the lyp gradient correction to
correlation. This perhaps explains that the following error message

     from set_dft_value : error #         1
     two conflicting matching values

was issued when I tried to specify the olyp functional as follows:

    'nox-lyp-optx-blyp'

This is a guess based on the presence of Line 261:

    if (matches ('BLYP', dftout) ) call set_dft_value (igcx, 1)



Finally, I've inserted the following lines in the subroutine dft_name(),
Line 609:

  else if (iexch_==0.and.icorr_==3.and.igcx_==6.and.igcc_==3) then
     shortname_ = 'OLYP'


Best regards,
Max


-- 
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Latevi Max LAWSON DAKU
Departement de chimie physique 
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet  
CH-1211 Geneve 4 
Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
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