Bug fixed: the ab initio weights were not taken in the right order

They need to be taken using the order specified in the links to the main fields

refinement.f90

@@ -267,74 +267,31 @@ subroutine sf_fitting
  !
  ! weights for the ab initio fields
  !
- j = 0
- do ifield =1,Nabi
- !
- field => abinitio(ifield)
- do i=1,field%Nterms
- j = j + 1
- r(j) = field%grid(i)
- wtall(en_npts+j) = field%weight(i)
- enddo
- !
- ! normalize weights for each field separately
- !
- wtsum = sum(wtall(en_npts+j-field%Nterms+1:en_npts+j))
- wtall(en_npts+j-field%Nterms+1:en_npts+j) = & 
- field%fit_factor*wtall(en_npts+j-field%Nterms+1:en_npts+j)/max(wtsum,sqrt(small_))
- !
- enddo 
+ !j = 0
+ !do ifield =1,Nabi
+ ! !
+ ! field => abinitio(ifield)
+ ! do i=1,field%Nterms
+ ! j = j + 1
+ ! r(j) = field%grid(i)
+ ! wtall(en_npts+j) = field%weight(i)
+ ! enddo
+ ! !
+ ! ! normalize weights for each field separately
+ ! !
+ ! wtsum = sum(wtall(en_npts+j-field%Nterms+1:en_npts+j))
+ ! wtall(en_npts+j-field%Nterms+1:en_npts+j) = & 
+ ! field%fit_factor*wtall(en_npts+j-field%Nterms+1:en_npts+j)/max(wtsum,sqrt(small_))
+ ! !
+ !enddo 
  !
  !wtsum = sum(wtall(en_npts+1:npts))
  !wtall(en_npts+1:npts) = wtall(en_npts+1:npts)/max(wtsum,sqrt(small_))
  !
- ! 2. Factorizing the obs. weights by the factor "fit_factor":
- !
- wtall(1:en_npts) = wtall(1:en_npts)*fitting%factor
- !
- ! 3. And normilizing all weight factors. 
- !
- wtsum = sum(wtall(1:npts))
- wtall(1:npts) = wtall(1:npts)/max(wtsum,sqrt(small_))
- ! 
- ! Count how many data points actually will be fitted. 
- !
- nused=0
- wt_bit = 0 
- !
- do i=1,npts
- if (wtall(i)>small_) then 
- !
- nused=nused+1
- wt_bit(i) = 1.0_rk
- !
- endif
- enddo
- !
- ! sigma = exp. data precision for robust fit 
- !
- if (fitting%robust>small_) then
- !
- sigma = 1.0_rk
- !
- !$omp parallel do private(i) shared(sigma) schedule(dynamic)
- do i=1,npts
- if (wtall(i)>small_) sigma(i) = sigma(i)/sqrt(wtall(i))
- enddo
- !$omp end parallel do
- !
- wtsum = 1.0_rk ! sqrt(sum(sigma(1:en_npts)**2))
- !
- sigma(:) = sigma(:)*fitting%robust/wtsum
- !
- endif 
- !
  ! assigning mark with null
  !
  mark(:) = ' '
  !
- write(out,"('Number of data points used in the fit: ',i9)") nused
- !
  ! The fitting loop is about to start. 
  !
  ! fititer will count the iterations. 
@@ -358,6 +315,7 @@ subroutine sf_fitting
  ipotmin = minloc(poten(1)%gridvalue,dim=1) ; req = grid%r(ipotmin)
  !
  ifield_ = 0
+ j = 0
  !
  do iobject =1,Nobjectmax
  !
@@ -420,9 +378,67 @@ subroutine sf_fitting
  !
  endif 
  !
+ ! weights for the ab initio fields
+ !
+ do i = 1,abinitio(ifield_)%Nterms
+ !
+ j = j + 1
+ !r(j) = field%grid(i)
+ r(j)= abinitio(ifield_)%grid(1)
+ !wtall(en_npts+j) = field%weight(i)
+ wtall(en_npts+j) = abinitio(ifield_)%weight(i)
+ enddo
+ !
+ wtsum = sum(wtall(en_npts+j-field%Nterms+1:en_npts+j))
+ wtall(en_npts+j-abinitio(ifield_)%Nterms+1:en_npts+j) = & 
+ abinitio(ifield_)%fit_factor*wtall(en_npts+j-abinitio(ifield_)%Nterms+1:en_npts+j)/max(wtsum,sqrt(small_))
+ !
  enddo
  enddo
  !
+ ! 2. Factorizing the obs. weights by the factor "fit_factor":
+ !
+ wtall(1:en_npts) = wtall(1:en_npts)*fitting%factor
+ !
+ ! 3. And normilizing all weight factors. 
+ !
+ wtsum = sum(wtall(1:npts))
+ wtall(1:npts) = wtall(1:npts)/max(wtsum,sqrt(small_))
+ ! 
+ ! Count how many data points actually will be fitted. 
+ !
+ nused=0
+ wt_bit = 0 
+ !
+ do i=1,npts
+ if (wtall(i)>small_) then 
+ !
+ nused=nused+1
+ wt_bit(i) = 1.0_rk
+ !
+ endif
+ enddo
+ !
+ write(out,"('Number of data points used in the fit: ',i9)") nused
+ !
+ ! sigma = exp. data precision for robust fit 
+ !
+ if (fitting%robust>small_) then
+ !
+ sigma = 1.0_rk
+ !
+ !$omp parallel do private(i) shared(sigma) schedule(dynamic)
+ do i=1,npts
+ if (wtall(i)>small_) sigma(i) = sigma(i)/sqrt(wtall(i))
+ enddo
+ !$omp end parallel do
+ !
+ wtsum = 1.0_rk ! sqrt(sum(sigma(1:en_npts)**2))
+ !
+ sigma(:) = sigma(:)*fitting%robust/wtsum
+ !
+ endif 
+ !
  ! For "frequencies" reconstruct energies by combine differences
  !
  if (action%frequency) then