modify the invariants for only few of them

src/error.f

@@ -62,7 +62,7 @@
 
 !--------------------------------------------------------------------------------------
 
-      subroutine nnweight(wterr)
+      subroutine nnweight(wterr,pat_out)
       implicit none
 !     Evaluate system specific weighting for 1 pattern.
 
@@ -72,11 +72,11 @@
 
       !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)
-
+       integer i 
       !integer j
 
       !wten=1
@@ -93,6 +93,14 @@
 !        weighting of energies
       !   wterr(j)=wdamp(pat_out(j)-eref(j))*wterr(j)*wten(j)
       !enddo
+      do i=1,size(wterr) 
+            if (wterr(i) .eq. 0.0d0) then 
+                  wterr(i) =0.0d0 
+            else
+                  wterr(i) = 1.0d0
+            endif 
+      enddo  
+      pat_out=pat_out
       wterr = 1.0d0 
 
       contains

src/mkNN.f

@@ -408,11 +408,10 @@
       write(nnunit,newline)
 
       do k=1,npat
-         !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),pat_out(1,k))
-         call nnweight(wterr(1,k))
       enddo
-      pat_out = pat_out ! to avoid unsed complain durinng compilation 
+      !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/model/invariants_no3.f90

@@ -9,7 +9,7 @@ Module invariants_mod
         double precision, intent(out) :: inv(3)
         double precision:: invar(24)
         complex(8) :: q1, q2
-        LOGICAL,PARAMETER:: debg =.FALSE.
+        LOGICAL,PARAMETER:: debg =.TRUE.
         integer :: i 
         ! express the coordinate in complex
 
@@ -61,19 +61,19 @@ Module invariants_mod
 
         ! the only non zero invariant for bend pure cuts
 
-        inv(1) = invar(3)
+        inv(1) = invar(1)
-        inv(2) = invar(8)
+        inv(2) = invar(5)
-        inv(3) = invar(12)
+        inv(3) = invar(9)
 
         if (debg) then 
-            write(*,"(A,*(f10.5))")"Invar II", (invar(i),i=1,4)
+            write(14,"(A,*(f10.5))")"Invar II", (invar(i),i=1,4)
-            write(*,"(A,*(f10.5))") "Invar III", (invar(i),i=5,12)
+            write(14,"(A,*(f10.5))") "Invar III", (invar(i),i=5,12)
-            write(*,"(A,*(f10.5))")"Invar IV", (invar(i),i=13,16)
+            write(14,"(A,*(f10.5))")"Invar IV", (invar(i),i=13,16)
-            write(*,"(A,*(f10.5))")"Invar V", (invar(i),i=17,22)
+            write(14,"(A,*(f10.5))")"Invar V", (invar(i),i=17,22)
 
-            write(*,*)"THE INPUT COORDINATE IN COMPLEX REPRES"
+            write(14,*)"THE INPUT COORDINATE IN COMPLEX REPRES"
-            write(*,*)"---------------------------------------"
+            write(14,*)"---------------------------------------"
-            write(*,*)"xs =",dreal(q1), "ys=",dimag(q1)
+            write(14,*)"xs =",dreal(q1), "ys=",dimag(q1)
         endif     
     ! modify the invariants to only consider few of them 
     ! 

src/model/model_nh3.f90

@@ -24,13 +24,16 @@ module diabmodel
     call init_dip_planar_data()
 
     ! modify the parametr
-    shift=1.0_dp
+    !shift=1.0_dp
-    scal=1.0d-3
+    !scal=1.0d-2
-
+    scal = [0.69753,0.44797,51.14259,2.76924,1.45300,91.58246, & 
+            14.07390,1.02550,1.68623,4.80804,7.69958,0.97871]
+    shift = [0.23479,0.26845,35.05940,2.27175,-0.33017,117.48895, & 
+            -1.68211,0.79418,-1.60443,-10.41309,8.47695,1.25334]
     ! V term of A2''
     ii=1
     do i =1,np 
-      if (p(i) .ne. 0) then 
+      if (p(i) .ne. 0.0d0) then 
         p(i) =p(i)*(shift(ii) + scal(ii)*nn_out(ii) )
         ii=ii+1
       else
@@ -38,8 +41,6 @@ module diabmodel
       endif 
     enddo
 
-
-
     ss=xs**2+ys**2 ! totaly symmetric term
     sb=xb**2+yb**2
 
@@ -215,8 +216,12 @@ module diabmodel
 
     call init_dip_planar_data()
     ! modify the parametr
-    shift=1.0_dp
+    !shift=1.0_dp
-    scal=1.0d-3
+    !scal=1.0d-3
+    scal = [0.69753,0.44797,51.14259,2.76924,1.45300,91.58246, & 
+            14.07390,1.02550,1.68623,4.80804,7.69958,0.97871]
+    shift = [0.23479,0.26845,35.05940,2.27175,-0.33017,117.48895, & 
+            -1.68211,0.79418,-1.60443,-10.41309,8.47695,1.25334]
 
     ! V term of A2''
     ii=1

src/model/nnadia_nh3.f

@@ -46,21 +46,21 @@
         adiaoutp(2) = dmat_x(1,2) 
         adiaoutp(3) = dmat_x(1,3) 
         adiaoutp(4) = dmat_x(1,4) 
-        adiaoutp(5) = dmat_x(2,3) 
+        adiaoutp(5) = dmat_x(2,2) 
-        adiaoutp(6) = dmat_x(2,2) 
+        adiaoutp(6) = dmat_x(2,3) 
-        adiaoutp(7) = dmat_x(3,1) 
+        adiaoutp(7) = dmat_x(2,4) 
-        adiaoutp(8) = dmat_x(3,2) 
+        adiaoutp(8) = dmat_x(3,3) 
-        adiaoutp(9) = dmat_x(3,3) 
+        adiaoutp(9) = dmat_x(3,4) 
         adiaoutp(10) = dmat_x(4,4)
         adiaoutp(11) = -1.0*dmat_y(1,1) 
         adiaoutp(12) = -1.0*dmat_y(1,2) 
         adiaoutp(13) = -1.0*dmat_y(1,3) 
         adiaoutp(14) = -1.0*dmat_y(1,4) 
-        adiaoutp(15) = -1.0*dmat_y(2,3) 
+        adiaoutp(15) = -1.0*dmat_y(2,2) 
-        adiaoutp(16) = -1.0*dmat_y(2,2) 
+        adiaoutp(16) = -1.0*dmat_y(2,3) 
-        adiaoutp(17) = -1.0*dmat_y(3,1) 
+        adiaoutp(17) = -1.0*dmat_y(2,4) 
-        adiaoutp(18) = -1.0*dmat_y(3,2) 
+        adiaoutp(18) = -1.0*dmat_y(3,3) 
-        adiaoutp(19) = -1.0*dmat_y(3,3) 
+        adiaoutp(19) = -1.0*dmat_y(3,4) 
         adiaoutp(20) = -1.0*dmat_y(4,4)
 
        !write(*,*) dmat_x(1,1)

src/model/nncoords_no3.f90

@@ -96,11 +96,11 @@ contains
        t = 0.0d0
  
  !     write kartesian coords for readability
-       c_atom(1:3) = q(1:3) ! N-atom at origin
+       c_atom(1:3) = 0.0d0 ! N-atom at origin
        do k = 1, 3
-          ch1(k) = q(k + 3)
+          ch1(k) = q(k )
-          ch2(k) = q(k + 6)
+          ch2(k) = q(k + 3)
-          ch3(k) = q(k + 9)
+          ch3(k) = q(k + 6)
        end do
        q=0.d0