Maybe a tiny mistake in sigma.F90  [SOLVED]

GW, Bethe-Salpeter …

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Zhang Xiaole
Posts: 46
Joined: Thu Sep 15, 2011 7:13 am

Maybe a tiny mistake in sigma.F90  [SOLVED]

Post by Zhang Xiaole » Tue Apr 02, 2013 7:24 pm

Dear developers,
Between the line 331 and 340 in code sigma.F90, the code add these lines to test the hybrid functional HSE. However, the condition

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 [Dtset%gwcalctyp>=200 .AND. Dtset%gwcalctyp <300] 
for the 'if' statement corresponding to the PBE0 hybrid functional, which result in the PBE0 hybrid functional was disabled. According to the output file of t41in Refs dictory, the test aslo stopped in DATASET 3 , which used to test the PBE0 hybrid functional. After i revised the sigma.F90 code by changeing the condition to

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 [Dtset%gwcalctyp>=100 .AND. Dtset%gwcalctyp <200] 
, everthing worked well. So i think there maybe a mistake in the sigma.F90 source code.


Sheleon
Phd student
Phys Department
Shanghai JiaoTong university, Shanghai, China

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: Maybe a tiny mistake in sigma.F90

Post by bruneval » Mon May 13, 2013 9:10 am

Thanks.
It will be fixed in the forthcoming version.

Fabien

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