Maybe a tiny mistake in sigma.F90 [SOLVED]
Posted: 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 conditionfor 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 , everthing worked well. So i think there maybe a mistake in the sigma.F90 source code.
Sheleon
Between the line 331 and 340 in code sigma.F90, the code add these lines to test the hybrid functional HSE. However, the condition
Code: Select all
[Dtset%gwcalctyp>=200 .AND. Dtset%gwcalctyp <300] Code: Select all
[Dtset%gwcalctyp>=100 .AND. Dtset%gwcalctyp <200] Sheleon