107 continue
C JUYONG for dfa test!
- call edfad(edfadis)
+ if (wdfa_dist.gt.0) call edfad(edfadis)
c print*, 'edfad is finished!', edfadis
- call edfat(edfator)
+ if (wdfa_tor.gt.0) call edfat(edfator)
c print*, 'edfat is finished!', edfator
- call edfan(edfanei)
+ if (wdfa_nei.gt.0) call edfan(edfanei)
c print*, 'edfan is finished!', edfanei
- call edfab(edfabet)
+ if (wdfa_beta.gt.0) call edfab(edfabet)
c print*, 'edfab is finished!', edfabet
C stop
C JUYONG
call reada(weightcard,'WANG',wang,1.0D0)
call reada(weightcard,'WSCLOC',wscloc,1.0D0)
C Juyong
- call reada(weightcard,'WDFAD',wdfa_dist,1.0d0)
- call reada(weightcard,'WDFAT',wdfa_tor,1.0d0)
- call reada(weightcard,'WDFAN',wdfa_nei,1.0d0)
- call reada(weightcard,'WDFAB',wdfa_beta,1.0d0)
+ call reada(weightcard,'WDFAD',wdfa_dist,0.0d0)
+ call reada(weightcard,'WDFAT',wdfa_tor,0.0d0)
+ call reada(weightcard,'WDFAN',wdfa_nei,0.0d0)
+ call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
C
call reada(weightcard,'SCAL14',scal14,0.4D0)
call reada(weightcard,'SCALSCP',scalscp,1.0d0)
C READ fragment information!!
C both routines should be in dfa.F file!!
- call init_dfa_vars
- print*, 'init_dfa_vars finished!'
- call read_dfa_info
- print*, 'read_dfa_info finished!'
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
+ & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+ call init_dfa_vars
+ print*, 'init_dfa_vars finished!'
+ call read_dfa_info
+ print*, 'read_dfa_info finished!'
+ endif
C
C