Merge branch 'main' into Planar_nh3

I want the branch to have the same src code

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)

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

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)