diff --git a/src/error.f b/src/error.f index cf94532..9813944 100644 --- a/src/error.f +++ b/src/error.f @@ -62,7 +62,7 @@ !-------------------------------------------------------------------------------------- - subroutine nnweight(wterr,pat_out) + subroutine nnweight(wterr) implicit none ! Evaluate system specific weighting for 1 pattern. @@ -70,29 +70,30 @@ include 'nnparams.incl' include 'nncommon.incl' - include 'JTmod.incl' + !include 'JTmod.incl' - double precision wterr(maxpout),pat_out(maxpout) + double precision wterr(maxpout)!,pat_out(maxpout) - double precision eref(nstat) - double precision wten(3) + !double precision eref(nstat) + !double precision wten(3) - integer j + !integer j - wten=1 + !wten=1 - eref(1)=E0_sig - eref(2:3)=E0_pi + !eref(1)=E0_sig + !eref(2:3)=E0_pi ! eref(1:3)=eref(1:3)+600.d0*icm2hart - eref(1:3)=eref(1:3)+1000.d0*icm2hart + !eref(1:3)=eref(1:3)+1000.d0*icm2hart !! kill state 2 and 3 ! wten(2:3)=0 - do j=1,3 + !do j=1,3 ! weighting of energies - wterr(j)=wdamp(pat_out(j)-eref(j))*wterr(j)*wten(j) - enddo + ! wterr(j)=wdamp(pat_out(j)-eref(j))*wterr(j)*wten(j) + !enddo + wterr = 1.0d0 contains double precision function wdamp(dE) diff --git a/src/mkNN.f b/src/mkNN.f index 140562d..599be5f 100644 --- a/src/mkNN.f +++ b/src/mkNN.f @@ -408,9 +408,11 @@ write(nnunit,newline) do k=1,npat - call nnweight(wterr(1,k),pat_out(1,k)) + !call nnweight(wterr(1,k),pat_out(1,k)) ! JP no need for the weighting schemme used for energy + ! right now wter is set to 1.0 in nnweights + call nnweight(wterr(1,k)) enddo - + pat_out = pat_out ! to avoid unsed complain durinng compilation total=0 do k=1,sets write(nnunit,'(A10,I6.5)') '# Scan Nr.',k diff --git a/src/nnparams.incl b/src/nnparams.incl index 9ab8b06..84a447d 100644 --- a/src/nnparams.incl +++ b/src/nnparams.incl @@ -48,7 +48,7 @@ !*** WARNING: maxnout should not be > maxneu, deriv-like structures !*** assume so. parameter (maxneu=150,maxnin=15,maxnout=30) - parameter (maxpout=15,maxset=10000) + parameter (maxpout=20,maxset=10000) parameter (maxlay=3,maxtypes=2,maxtpar=1) parameter (maxpats=50000)