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refinement.f90
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refinement.f90
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module refinement
!
use accuracy
use timer
!use functions,only : define_analytical_field
use diatom_module,only : verbose,fitting,Nobjects,Nestates,Nspinorbits,&
Ntotalfields,fieldT,poten,spinorbit,l2,lxly,NL2,NLxLy,Nbobrot,Ndiabatic,Nlambdaopq,Nlambdap2q,Nlambdaq,&
grid,duo_j0,quantaT,fieldmap,Nabi,abinitio,&
action,spinspin,spinspino,spinrot,bobrot,diabatic,lambdaopq,lambdap2q,lambdaq,linkT,vmax
!
implicit none
!
private
!
real(rk) :: stab_best=1e-12 ! best standard error and stability
integer(ik) :: maxiter_as = 3 ! maximal number of iterations to find a match for assignement
integer(ik) :: Nobjectmax = 9
integer(ik) :: vmax_ = 100 ! if vmax in input is undefined vmax_ will be used to predife size
! ! of the matrix with energies
!
real(rk), allocatable,save :: Jval(:)
integer(ik),allocatable,save :: Jindex(:)
!integer(ik) ::vmax = 100
!
type fit_indexT
integer(ik) :: i
integer(ik) :: iobject
integer(ik) :: iterm
integer(ik) :: ifield
end type fit_indexT
!
type object_containerT
type(fieldT), pointer :: field
end type object_containerT
!
public sf_fitting,define_jlist
!
!
contains
!
subroutine sf_fitting
!
integer(ik) :: npts,en_npts,pot_npts,nused ! number of data points: current, all obs. energies,
! all pot. points, and actually used.
integer(ik) :: parmax ! total number of potential parameters
real(rk) :: jrot,jrot_ ! current value of the rotational quantum number
integer(ik) :: lwork,fititer
integer :: info, ierror ! error state variables
real(rk) :: wtsum, lock_factor
real(rk),allocatable :: wt_bit(:),wtall(:) ! weight factors - only for the energies and total.
real(rk),allocatable :: rjacob(:,:),eps(:),energy_(:,:,:),enercalc(:)
real(rk),allocatable :: local(:,:),pot_values(:),wspace(:),Tsing(:)
real(rk),allocatable :: al(:,:),bl(:),dx(:),ai(:,:),sterr(:),sigma(:)
character(len=cl),allocatable :: nampar(:) ! parameter names
real(ark),allocatable :: pot_terms(:)
!
integer(ik),allocatable :: ivar(:),ifitparam(:),iZPE(:),nenergies(:,:),nenergies_(:,:)
!
logical :: still_run,do_deriv,deriv_recalc
real(rk) :: stadev_old,stability,stadev,sum_sterr,conf_int
real(rk) :: ssq,rms,ssq1,ssq2,rms1,rms2,fit_factor
real(rk) :: a_wats = 1.0_rk
integer(ik) :: i,numpar,itmax,j,jlistmax,rank,ncol,nroots,nroots_max
integer(ik) :: iener,jener,irow,icolumn,ndigits,nrot,irot,irot_
integer(ik) :: enunit,abinitunit,i0,i1,iter_th,k0,frequnit
integer(ik) :: nlevels
character(len=cl) :: filename, ioname
character(len=330) :: char_fmt
!
real(rk),allocatable :: deriv(:,:,:,:) ! to store the calculated derivatives
real(rk),allocatable :: r(:),ezero(:)
real(rk),allocatable :: potparam(:)
character(len=1),allocatable :: mark(:)
character(len=1),parameter :: pm(1:2) = (/"+","-"/)
character(len=1) :: mark_
character(len=3) :: mark_f
!
integer(ik) :: ifield,jfield,ifield_,iobject,Nfields,iterm,ifitpar,istate,ilambda,ivib,istate_,ilambda_,ivib_,ngrid,Nterms
integer(ik) :: maxNfields,ipotmin,i_,nchar,k,k_
real(rk) :: JrotC,sigmaC,omegaC,spinC,JrotC_,sigmaC_,omegaC_,spinC_
integer(ik) :: istateC,istateC_,ilambdaC,ilambdaC_,ivibC,ivibC_,itau,itau_,itauC,itauC_
!
real(rk) :: param_t,delta,sigmai,omega,spin,sigmai_,omega_,spin_,f,fR,fL,r_t,req,fshift
type(fieldT),pointer :: field
type(linkT),pointer :: flink
real(rk),allocatable :: EnergyR(:,:,:),EnergyL(:,:,:)
type(quantaT),allocatable :: calc(:,:,:),calc_(:,:,:)
type(fit_indexT),allocatable :: fit_index(:)
type(object_containerT), allocatable :: objects(:,:)
type(fieldT),allocatable :: object0(:,:)
character(len=130) :: my_fmt ! contains format specification for intput/output
logical :: printed ! used to print frequencies
!
if (verbose>=2) write(out,"(/'The least-squares fitting ...')")
!
Nobjectmax = Nobjects - 3
!
call TimerStart('Simultaneous Fitting')
!
en_npts = fitting%Nenergies
!
ngrid = grid%npoints
!
filename = trim(fitting%output_file)//'.en'
write(ioname, '(a, i4)') 'calc. energies from the fit '
call IOstart(trim(ioname), enunit)
open(unit = enunit, action = 'write',status='replace' , file = filename)
!
! file (temp) where all computed potential energy corrections are printed out
!
filename = trim(fitting%output_file)//'.pot'
write(ioname, '(a, i4)') 'pot. energies at the ab initio geometries'
call IOstart(trim(ioname), abinitunit)
open(unit = abinitunit, action = 'write',status='replace' , file = filename)
!
if (action%frequency) then
!
filename = trim(fitting%output_file)//'.freq'
write(ioname, '(a, i4)') 'calc. frequencies from the fit '
call IOstart(trim(ioname), frequnit)
open(unit = frequnit, action = 'write',status='replace' , file = filename)
!
endif
!
pot_npts = 0
!
! count all grid points
!
j = 0
do ifield = 1,Ntotalfields
!
field => abinitio(ifield)
!
do i = 1,field%Nterms
j = j + 1
enddo
enddo
!
pot_npts = j
!
write(out,"(/'Number of obs. energies: ',i9)") en_npts
write(out,"(/'Number of potential energy data points: ',i9)") pot_npts
!
npts = en_npts + pot_npts
!
allocate (r(pot_npts),stat=info)
call ArrayStart('coords-mat',info,size(local),kind(local))
!
! count all parameters used to define different fields
!
parmax = fitting%parmax
!
itmax = fitting%itermax
!
fit_factor = fitting%factor
!
jlistmax = size(Jval)
!
allocate (mark(en_npts),stat=info)
allocate (wtall(npts),stat=info)
call ArrayStart('weight-mat',info,size(wtall),kind(wtall))
allocate (wt_bit(npts),stat=info)
call ArrayStart('weight-mat',info,size(wt_bit),kind(wt_bit))
!
allocate (potparam(parmax),nampar(parmax),ivar(parmax),ifitparam(parmax),&
al(parmax,parmax),ai(parmax,parmax),bl(parmax),dx(parmax),sterr(parmax),&
Tsing(parmax),pot_terms(parmax),fit_index(parmax),stat=info)
call ArrayStart('potparam-mat',info,size(potparam),kind(potparam))
call ArrayStart('potparam-mat',info,size(ivar),kind(ivar))
call ArrayStart('potparam-dx',info,size(dx),kind(dx))
call ArrayStart('potparam-sterr',info,size(sterr),kind(sterr))
call ArrayStart('potparam-Tsing',info,size(Tsing),kind(Tsing))
call ArrayStart('a-b-mat',info,size(al),kind(al))
call ArrayStart('a-b-mat',info,size(bl),kind(bl))
call ArrayStart('pot_terms',info,size(pot_terms),kind(pot_terms))
!
allocate (pot_values(pot_npts),stat=info)
call ArrayStart('pot_values-mat',info,size(pot_values),kind(pot_values))
!
! rough estimation of the total number of energies
!
allocate (enercalc(en_npts),stat=info)
call ArrayStart('enercalc',info,size(enercalc),kind(enercalc))
allocate (ezero(Nestates),iZPE(Nestates),stat=info)
call ArrayStart('ezero',info,size(ezero),kind(ezero))
call ArrayStart('iZPE',info,size(iZPE),kind(iZPE))
!
! total number of jval-ues
nrot = size(fitting%J_list)
!
! arrays to count and store energies within each J block
allocate(nenergies(nrot,2),nenergies_(nrot,2),stat=info)
call ArrayStart("nenergies",info,size(nenergies),kind(nenergies))
!
! estimate maximal number of energies for each J
!
Nfields = fieldmap(1)%Nfields
!
sigmai = 0
ilambda = 0
do ifield =1,Nfields
!
sigmai = max(poten(ifield)%spini,sigmai)
ilambda = max(poten(ifield)%lambda,ilambda)
!
enddo
!
! maximal value of omega is
omega = sigmai+real(ilambda)
!
! we estimate the size of the basis as the product of (vmax+1) for vibration,
! (2*sigma+1)x2 for spin-rotation, Nestates for electronic
! all divided by two to account for two symmetry blocks
!
if (vmax>0) vmax_ = vmax
!
nroots_max = (vmax_+1)*Nestates*2*(2*nint(sigmai)+1)/2+1
allocate (energy_(nrot,2,nroots_max),calc(nrot,2,nroots_max),stat=info)
call ArrayStart('energy_',info,size(energy_),kind(energy_))
!
! Allocate objects, that will be used for the fitting procedure:
!
allocate (rjacob(npts,parmax),eps(npts),deriv(nrot,2,nroots_max,parmax),stat=info)
call ArrayStart('rjacob',info,size(rjacob),kind(rjacob))
call ArrayStart('eps',info,size(eps),kind(eps))
call ArrayStart('fit-ener-deriv',info,size(deriv),kind(deriv))
!
if (fitting%robust>small_) then
!
allocate (sigma(npts),stat=info)
call ArrayStart('sigma',info,size(sigma),kind(sigma))
!
endif
!
! The last object to allocate - the lapack related work array
!
lwork = 50*parmax
!
allocate (wspace(lwork),stat=info)
call ArrayStart('wspace',info,size(wspace),kind(wspace))
!
wtall = 0
!
if (verbose>=2) write (out,"('...done!')")
!
forall(i=1:en_npts) wtall(i) = fitting%obs(i)%weight
wtsum = sum(fitting%obs(1:en_npts)%weight) ; wtsum = max(wtsum,sqrt(small_))
wtall(1:en_npts) = wtall(1:en_npts)/max(wtsum,sqrt(small_))
!
! weights for the ab initio fields
!
j = 0
do ifield =1,Ntotalfields
!
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.
!
fititer = 0
!
nlevels = fitting%Nenergies
!
! find the maximal size of fields
!
maxNfields = 1
do iobject =1,Nobjectmax
maxNfields = max(fieldmap(iobject)%Nfields,maxNfields)
enddo
!
allocate(objects(Nobjectmax,maxNfields),stat=info)
allocate(object0(Nobjectmax,maxNfields),stat=info)
!
! find eqilibrium
!
ipotmin = minloc(poten(1)%gridvalue,dim=1) ; req = grid%r(ipotmin)
!
ifield_ = 0
!
do iobject =1,Nobjectmax
!
Nfields = fieldmap(iobject)%Nfields
!
do ifield =1,Nfields
!
select case (iobject)
case (1)
objects(iobject,ifield)%field => poten(ifield)
case (2)
objects(iobject,ifield)%field => spinorbit(ifield)
case (3)
objects(iobject,ifield)%field => l2(ifield)
case (4)
objects(iobject,ifield)%field => lxly(ifield)
case (5)
objects(iobject,ifield)%field => spinspin(ifield)
case (6)
objects(iobject,ifield)%field => spinspino(ifield)
case (7)
objects(iobject,ifield)%field => bobrot(ifield)
case (8)
objects(iobject,ifield)%field => spinrot(ifield)
case (9)
objects(iobject,ifield)%field => diabatic(ifield)
case (10)
objects(iobject,ifield)%field => lambdaopq(ifield)
case (11)
objects(iobject,ifield)%field => lambdap2q(ifield)
case (12)
objects(iobject,ifield)%field => lambdaq(ifield)
end select
!
Nterms = objects(iobject,ifield)%field%Nterms
allocate(object0(iobject,ifield)%value(Nterms))
call ArrayStart("object0",info,Nterms,kind(object0(iobject,ifield)%value))
!
object0(iobject,ifield)%value = objects(iobject,ifield)%field%value
!
ifield_ = ifield_ + 1
!
! change to the equilibrium
!
if (abinitio(ifield_)%Nterms==1) then
!
abinitio(ifield_)%grid(1) = req
!
!f = analytical_field(req,objects(iobject,ifield)%field%type,objects(iobject,ifield)%field%value)
!
abinitio(ifield_)%gridvalue(1) = objects(iobject,ifield)%field%gridvalue(ipotmin)
!
endif
!
enddo
enddo
!
! For "frequencies" reconstruct energies by combine differences
!
if (action%frequency) then
!
! TODO
!
do iener = 1,en_npts
!
jrot = fitting%obs(iener)%jrot
itau = fitting%obs(iener)%iparity+1
!
jrot_= fitting%obs(iener)%jrot_
itau_= fitting%obs(iener)%iparity_+1
!
enddo
!
endif
!
!
! The outer fitting loop - allows to restart the fitting in case
! we decide to remove some of the varying parameters.
! This option is working together with fit_type ='linur'
!
still_run = .true.
outer_loop: do while (still_run)
!
! Initial values for the standard error and stability.
!
stadev_old = 1e10
stability = 1e10
stadev = 1e10
!
! relation between the fitting parameters and the corresponding parameter in each field
!
numpar = 0
ifield_ = 0
j = 0
!
do iobject =1,Nobjectmax
!
Nfields = fieldmap(iobject)%Nfields
!
do ifield =1,Nfields
!
do iterm=1,objects(iobject,ifield)%field%Nterms
!
j = j + 1
!
if (nint(objects(iobject,ifield)%field%weight(iterm)) > 0.and. &
trim(objects(iobject,ifield)%field%type)/='GRID') then
!
numpar=numpar+1
!
fit_index(numpar)%i = j
fit_index(numpar)%iobject = iobject
fit_index(numpar)%ifield = ifield
fit_index(numpar)%iterm = iterm
!
endif
!
enddo
!
enddo
enddo
!
if (numpar==0.and.itmax/=0) then
!
write (out,"('No varying paramters, check input!')")
stop ! 'sf_fitting: No varying paramters'
!
endif
!
rjacob = 0
!
! The loop starts here.
!
do while( fititer.le.itmax .and. stadev.ge.fitting%target_rms.and. stability.ge.stab_best)
!
fititer = fititer + 1
!
! If fit_factor is set zero - there would be no fit to the experimental energies.
!
if (fit_factor<0) rjacob(1:en_npts,:) = 0
!
write(out,"(/'Iteration = ',i8)") fititer
write(enunit,"(/'Iteration = ',i8)") fititer
if (action%frequency) write(frequnit,"(/'Iteration = ',i8)") fititer
!
! Reconstruct the potential expansion from the local to linearized coords.
!
pot_terms = potparam
!
eps = 0
!
! Print out the calc. and obs.-calc., i.e. result of the fit.
! Only fitted energies are printed.
!
if (action%frequency) then
char_fmt = "(/1X,250('-'),/'| ## | N | J p | N | J p | Obs. | Calc. &
&| Obs.-Calc. | Weight | Eup | Elow | State vib Lambda Sigma Omega State vib Lambda Sigma &
&Omega State vib Lambda Sigma Omega State vib Lambda Sigma Omega',/1X,250('-'))"
else
char_fmt = "(/1X,145('-'),/'| ## | N | J p | Obs. | Calc. | Obs.-Calc. | &
& Weight | States vib Lambda Sigma Omega States vib Lambda Sigma &
& Omega ',/1X,145('-'))"
endif
!
write(out ,char_fmt)
write(enunit,"(/1X,145('-'),/'| ## | N | J p | Obs. | Calc. | Obs.-Calc. | &
& Weight | States vib Lambda Sigma Omega States vib Lambda Sigma &
& Omega ',/1X,145('-'))")
!
deriv_recalc = .true.
!
! some parameters are linked in the fitting:
!
call update_linked_parameters
!
! first compute energies
!
call TimerStart('Energy calculations')
!
call duo_j0(0_ik,fitting%J_list,energy_,calc,nenergies)
!
if (maxval(nenergies)>nroots_max) then
!
write(out,"('refinement: vmax_ is too small ',i0,' nroots_max = ',i0,' nenergies ',i0)") vmax_,nroots_max, &
maxval(nenergies)
stop 'refinement: vmax_ is too small'
!
endif
!
call TimerStop('Energy calculations')
!
! compute derivatives
!
call TimerStart('Energy derivatives')
!
! Check we if we need to computed the derivatives
!
do_deriv = .false.
!
if (itmax.ge.1.and.fit_factor>0) do_deriv = .true. ! .and.mod(fititer+2,3)==0
!
if (do_deriv) then
!
deriv = 0
!
nroots = 0
do itau = 1,2
!
nroots = max(nroots,maxval(nenergies(:,itau),dim=1))
!
!do irot = 1,nrot
! nenergies(irot,itau) = min(size(nenergies,dim=3))
!enddo
!
enddo
!
allocate (calc_(nrot,2,nroots),stat=info)
allocate(energyR(nrot,2,nroots),energyL(nrot,2,nroots),stat=info)
call ArrayStart('EnergyLR',info,size(EnergyL),kind(EnergyL))
call ArrayStart('EnergyLR',info,size(EnergyR),kind(EnergyR))
!
do ifitpar = 1,numpar
!
i = fit_index(ifitpar)%i
iobject = fit_index(ifitpar)%iobject
ifield = fit_index(ifitpar)%ifield
iterm = fit_index(ifitpar)%iterm
!
param_t = objects(iobject,ifield)%field%value(iterm)
!
delta = 1e-4*abs(param_t)
!
if (delta < small_) delta = sqrt(small_)*10.0
!
objects(iobject,ifield)%field%value(iterm) = param_t + delta
!
call update_linked_parameters
!
call duo_j0(0,fitting%J_list,EnergyR,calc_,nenergies_)
!
objects(iobject,ifield)%field%value(iterm) = param_t - delta
!
call update_linked_parameters
!
call duo_j0(0,fitting%J_list,EnergyL,calc_,nenergies_)
!
!omp parallel do private(irot,nroots) shared(deriv) schedule(dynamic)
do irot = 1,nrot
!
do itau = 1,2
!
nroots = min(nenergies_(irot,itau),nenergies(irot,itau))
!
deriv(irot,itau,1:nroots,ifitpar) = (EnergyR(irot,itau,1:nroots)-EnergyL(irot,itau,1:nroots))/(2.0_rk*delta)
!
enddo
!
enddo
!omp end parallel do
!
objects(iobject,ifield)%field%value(iterm) = param_t
!
call update_linked_parameters
!
enddo
!
deallocate(energyR,energyL,calc_)
call ArrayStop('EnergyLR')
!
endif
!
! Nentries
!
call TimerStop('Energy derivatives')
!
! Zero point energy:
! obtain the lowest J=0 energies (ZPEs) for each electronic state (if possible)
!
ezero = fitting%zpe
if (fitting%shift_to_zpe) then
ezero = energy_(1,1,1)
if (energy_(1,2,1)<ezero(1).and.nenergies(1,2)>0) ezero = energy_(1,2,1)
endif
!
! find the lowest root for each electronic state - will be used as a corresponding ZPE
!
loop_istates : do istate =1,Nestates
!
do i = 1,nenergies(1,1)
!
if (istate == calc(1,1,i)%istate.and.nint(2.0*calc(1,1,i)%Jrot)==nint(2.0*fitting%J_list(1))) then
!
ezero(istate) = fitting%zpe
if (fitting%shift_to_zpe) then
ezero(istate) = energy_(1,1,i)
if (energy_(1,2,i)<ezero(istate).and.nenergies(1,2)>0) ezero(istate) = energy_(1,2,i)
endif
!
iZPE(istate) = i
!
cycle loop_istates
!
endif
!
enddo
enddo loop_istates
!
! if threshold_lock>0, correct the addresses of the energies in case of accidential swaps
! by comparing with energies within the "threshold_lock"-range and with "exp" quantum numbers.
! if threshold_lock<0, find closets matches with experimental energies
! if threshold_lock=0, do nothing
!
mark = " "
!
if (action%frequency) then
!
! check swaps
!
if (abs(fitting%threshold_lock)>0) then
!
! upper state
!
!k0 = 1
!
if (fitting%threshold_lock<0) maxiter_as = 1
!
jrot = fitting%obs(1)%jrot
itau = fitting%obs(1)%iparity+1
!
jrot_ = fitting%obs(1)%jrot_
itau_ = fitting%obs(1)%iparity_+1
!
do iener = 1,en_npts
!
mark(iener) = '*'
!
!if (jrot /=fitting%obs(iener)%jrot .or.itau /= fitting%obs(iener)%iparity +1.or.&
! jrot_/=fitting%obs(iener)%jrot_.or.itau_ /= fitting%obs(iener)%iparity_+1) k0 = 1
!
jrot = fitting%obs(iener)%jrot
itau = fitting%obs(iener)%iparity+1
!
jrot_= fitting%obs(iener)%jrot_
itau_= fitting%obs(iener)%iparity_+1
!
loop_thresh_u : do iter_th = -maxiter_as,maxiter_as
!
!if (iter_th == 0) cycle
!
!lock_factor = real(iter_th,8)
!if (iter_th<) lock_factor = 10**iter_th
!
lock_factor = 10.0**iter_th
!
loop_jrot_u : do irot = 1,nrot
!
jrotC = fitting%J_list(irot)
!
if (nint( jrotC-fitting%obs(iener)%jrot )/=0) cycle
!
loop_jrot_l : do irot_ = 1,nrot
!
jrotC_ = fitting%J_list(irot_)
!
if (nint( jrotC_-fitting%obs(iener)%jrot_ )/=0) cycle
!
do itauC = 1,2
!
if (itauC-1/=fitting%obs(iener)%iparity) cycle
!
do itauC_ = 1,2
!
if (itauC_-1/=fitting%obs(iener)%iparity_) cycle
!
loop_i : do i0 = 1,nenergies(irot,itauC)
!
loop_j : do i1 = 1,nenergies(irot_,itauC_)
!
if (energy_(irot,itauC,i0)-energy_(irot_,itauC_,i1)<0) cycle
!
do jener = max(iener-10,1),iener-1
!
if (nint(jrotC -fitting%obs(jener)%jrot )/=0.or.itauC -1/=fitting%obs(jener)%iparity.or.&
nint(jrotC_-fitting%obs(jener)%jrot_)/=0.or.itauC_-1/=fitting%obs(jener)%iparity_) cycle
!
if ( fitting%obs(jener)%N_ == i1.and.fitting%obs(jener)%N == i0 ) cycle loop_j
!
enddo
!
if ( abs( fitting%obs(iener)%energy-( energy_(irot,itauC,i0)-energy_(irot_,itauC_,i1) ) )<= &
& lock_factor*abs(fitting%threshold_lock).and.&
! threshold_lock > 0, search for a QN match
( ( calc(irot,itauC,i0)%istate==fitting%obs(iener)%quanta%istate.and.&
abs(calc(irot,itauC,i0)%ilambda)==abs(fitting%obs(iener)%quanta%ilambda).and.&
calc(irot,itauC,i0)%v==fitting%obs(iener)%quanta%v.and.&
nint(abs(calc(irot,itauC,i0)%sigma)-abs(fitting%obs(iener)%quanta%sigma) )==0.and.&
nint(abs(calc(irot,itauC,i0)%omega)-abs(fitting%obs(iener)%quanta%omega) )==0.and.&
!
calc(irot_,itauC_,i1)%istate==fitting%obs(iener)%quanta_%istate.and.&
abs(calc(irot_,itauC_,i1)%ilambda)==abs(fitting%obs(iener)%quanta_%ilambda).and.&
calc(irot_,itauC_,i1)%v==fitting%obs(iener)%quanta_%v.and.&
nint(abs(calc(irot_,itauC_,i1)%sigma)-abs(fitting%obs(iener)%quanta_%sigma))==0 .and.&
nint(abs(calc(irot_,itauC_,i1)%omega)-abs(fitting%obs(iener)%quanta_%omega))==0 ).or.&
! threshold_lock < 0, only frequency match
( fitting%threshold_lock<0 ) ) ) then
!
fitting%obs(iener)%N = i0
fitting%obs(iener)%N_= i1
mark(iener) = ' '
exit loop_thresh_u
!
endif
!
enddo loop_j
!
enddo loop_i
!
enddo
!
enddo
!
enddo loop_jrot_l
!
enddo loop_jrot_u
!
enddo loop_thresh_u
!
!if (mark(iener) == ' ') k0 = max(fitting%obs(iener)%N-10,1)
!
enddo
!
endif
!
!
! frequency fit
!
do iener = 1,en_npts
!
Jrot = fitting%obs(iener)%Jrot
irot = fitting%obs(iener)%irot
istate = fitting%obs(iener)%quanta%istate
sigmai = fitting%obs(iener)%quanta%sigma
ilambda = fitting%obs(iener)%quanta%ilambda
omega = sigmai + real(ilambda,rk)
spin = fitting%obs(iener)%quanta%spin
ivib = fitting%obs(iener)%quanta%v
!
Jrot_ = fitting%obs(iener)%Jrot_
irot_ = fitting%obs(iener)%irot_
istate_ = fitting%obs(iener)%quanta_%istate
sigmai_ = fitting%obs(iener)%quanta_%sigma
ilambda_= fitting%obs(iener)%quanta_%ilambda
omega_ = fitting%obs(iener)%quanta_%omega
spin_ = fitting%obs(iener)%quanta_%spin
ivib_ = fitting%obs(iener)%quanta_%v
!
itau = fitting%obs(iener)%iparity +1 ; if (itau <1.or.itau >2) cycle
itau_ = fitting%obs(iener)%iparity_+1 ; if (itau_<1.or.itau_>2) cycle
!
i = fitting%obs(iener)%N ; if (i >nenergies(irot ,itau )) cycle
i_ = fitting%obs(iener)%N_; if (i_>nenergies(irot_,itau_)) cycle
!
enercalc(iener) = energy_(irot,itau,i)-energy_(irot_,itau_,i_)
!
eps(iener) = fitting%obs(iener)%energy-enercalc(iener)
!
if (do_deriv) then
rjacob(iener,1:numpar) = deriv(irot,itau,i ,1:numpar) - deriv(irot_,itau_,i_,1:numpar)
endif
!
JrotC = calc(irot,itau,i)%Jrot
istateC = calc(irot,itau,i)%istate
sigmaC = calc(irot,itau,i)%sigma
ilambdaC = calc(irot,itau,i)%ilambda
omegaC = sigmaC+real(ilambdaC,rk)
spinC = calc(irot,itau,i)%spin
ivibC = calc(irot,itau,i)%v
!
JrotC_ = calc(irot_,itau_,i_)%Jrot
istateC_ = calc(irot_,itau_,i_)%istate
sigmaC_ = calc(irot_,itau_,i_)%sigma
ilambdaC_= calc(irot_,itau_,i_)%ilambda
omegaC_ = sigmaC_+real(ilambdaC_,rk)
spinC_ = calc(irot_,itau_,i_)%spin
ivibC_ = calc(irot_,itau_,i_)%v
write (out,"(i5,2(i5,1x,f7.1,1x,a1),2x,' ',3f14.4,2x,e9.2,2x,2f14.4,2x," &
// " '(',1x,i3,2x,2i4,2f7.1,', <-',1x,i3,2x,2i4,2f7.1,')', " &
// " '(',1x,i3,2x,2i4,2f7.1,', <-',1x,i3,2x,2i4,2f7.1,')',a)") &
iener,i,Jrot,pm(itau),i_,Jrot_,pm(itau_),enercalc(iener)+eps(iener),enercalc(iener),eps(iener),&
wtall(iener),energy_(irot,itau,i)-ezero(1),energy_(irot_,itau_,i_)-ezero(1),&
istateC,ivibC,ilambdaC,sigmaC,omegaC,istateC_,ivibC_,ilambdaC_,sigmaC_,omegaC_,&
istate ,ivib ,ilambda ,sigmai,omega ,istate_ ,ivib_ ,ilambda_ ,sigmai_,omega_ ,&
mark(iener)
!
enddo ! --- i
!
! print more frequencies in order to predict mis-assignements
!
do iener = 1,en_npts
!
Jrot = fitting%obs(iener)%Jrot
irot = fitting%obs(iener)%irot
istate = fitting%obs(iener)%quanta%istate
sigmai = fitting%obs(iener)%quanta%sigma
ilambda = fitting%obs(iener)%quanta%ilambda
omega = fitting%obs(iener)%quanta%omega
spin = fitting%obs(iener)%quanta%spin
ivib = fitting%obs(iener)%quanta%v
!
Jrot_ = fitting%obs(iener)%Jrot_
irot_ = fitting%obs(iener)%irot_
istate_ = fitting%obs(iener)%quanta_%istate
sigmai_ = fitting%obs(iener)%quanta_%sigma
ilambda_= fitting%obs(iener)%quanta_%ilambda
omega_ = fitting%obs(iener)%quanta_%omega
spin_ = fitting%obs(iener)%quanta_%spin
ivib_ = fitting%obs(iener)%quanta_%v
!
itau = fitting%obs(iener)%iparity +1 ; if (itau <1.or.itau >2) cycle
itau_ = fitting%obs(iener)%iparity_+1 ; if (itau_<1.or.itau_>2) cycle
!
i = fitting%obs(iener)%N ; if (i >nenergies(irot ,itau )) cycle
i_ = fitting%obs(iener)%N_; if (i_>nenergies(irot_,itau_)) cycle
!
! compare with theoretical frequencies around the main transition
!
mark_ = ' '
!
do k = max(i-5,1),min(i+5,nenergies(irot,itau))
!
do k_ = max(i_-3,1),min(i_+3,nenergies(irot_,itau_))
!
if (abs(fitting%obs(iener)%energy-(energy_(irot,itau,k)-energy_(irot_,itau_,k_)))&
>real(maxiter_as,rk)*abs(fitting%threshold_lock)) cycle
!
if (i/=k.or.i_/=k_) mark_ = '*'
!
JrotC = calc(irot,itau,k)%Jrot
istateC = calc(irot,itau,k)%istate
sigmaC = calc(irot,itau,k)%sigma
ilambdaC = calc(irot,itau,k)%ilambda
omegaC = sigmaC+real(ilambdaC,rk)
spinC = calc(irot,itau,k)%spin
ivibC = calc(irot,itau,k)%v
!
JrotC_ = calc(irot_,itau_,k_)%Jrot
istateC_ = calc(irot_,itau_,k_)%istate
sigmaC_ = calc(irot_,itau_,k_)%sigma
ilambdaC_= calc(irot_,itau_,k_)%ilambda
omegaC_ = sigmaC_+real(ilambdaC_,rk)
spinC_ = calc(irot_,itau_,k_)%spin
ivibC_ = calc(irot_,itau_,k_)%v
!
write (frequnit,"(i5,2(i5,1x,f7.1,1x,a1),2x,' ',3f14.4,2x,e9.2,2x,2f14.4,2x,&
&'(',1x,i3,2x,2i4,2f7.1,' <-',1x,i3,2x,2i4,2f7.1,' )" &
// "(',1x,i3,2x,2i4,2f7.1,' <-',1x,i3,2x,2i4,2f7.1,' )',a)") &
iener,k,Jrot,pm(itau),k_,Jrot_,pm(itau_),&
fitting%obs(iener)%energy,energy_(irot,itau,k)-energy_(irot_,itau_,k_),&
fitting%obs(iener)%energy-(energy_(irot,itau,k)-energy_(irot_,itau_,k_)),&
wtall(iener),energy_(irot,itau,k)-ezero(1),energy_(irot_,itau_,k_)-ezero(1),&
istateC,ivibC,ilambdaC,sigmaC,omegaC,istateC_,ivibC_,ilambdaC_,sigmaC_,omegaC_,&
istate ,ivib ,ilambda ,sigmai,omega ,istate_ ,ivib_ ,ilambda_ ,sigmai_,omega_ ,&
mark_
enddo
!
enddo
!
enddo ! --- i
!
! print all energies
!
do irot = 1,nrot
!
do itau=1,2
!
do i = 1,nenergies(irot,itau)
!
if (i==1.or.energy_(irot,itau,i)-ezero(1)>sqrt(small_)) then
!
printed = .false.
!
do jener=1,en_npts
!
! lower statet must be the gound state
!
if (fitting%obs(jener)%N ==i .and.fitting%obs(jener)%irot ==irot &
.and.fitting%obs(jener)%iparity+1==itau) then
!
printed = .true.
!
Jrot = fitting%obs(jener)%Jrot
istate = fitting%obs(jener)%quanta%istate
sigmai = fitting%obs(jener)%quanta%sigma
ilambda= fitting%obs(jener)%quanta%ilambda
omega = fitting%obs(jener)%quanta%omega
spin = fitting%obs(jener)%quanta%spin
ivib = fitting%obs(jener)%quanta%v
!
Jrot_ = fitting%obs(jener)%Jrot_
istate_ = fitting%obs(jener)%quanta_%istate
sigmai_ = fitting%obs(jener)%quanta_%sigma
ilambda_= fitting%obs(jener)%quanta_%ilambda
omega_ = fitting%obs(jener)%quanta_%omega
spin_ = fitting%obs(jener)%quanta_%spin
ivib_ = fitting%obs(jener)%quanta_%v
!
istateC = calc(irot,itau,i)%istate
sigmaC = calc(irot,itau,i)%sigma
ilambdaC= calc(irot,itau,i)%ilambda
omegaC = sigmaC + real(ilambdaC,rk)
spinC = calc(irot,itau,i)%spin
ivibC = calc(irot,itau,i)%v
!
i_ = fitting%obs(jener)%N_
irot_ = fitting%obs(jener)%irot_
itau_ = fitting%obs(jener)%iparity_+1
!
write(enunit,"(2i5,1x,f7.1,1x,a1,2x,' ',3f14.4,2x,e9.2,2x,'(',1x,i3,2x,2i4,2f7.1,' )', &
&'(',1x,i3,2x,2i4,2f7.1,' )',a1,2x,a)") &
i,fitting%obs(jener)%N,Jrot,pm(itau),&
enercalc(jener)+eps(jener)+energy_(irot_,itau_,i_)-ezero(1),&
energy_(irot,itau,i)-ezero(1),&
energy_(irot,itau,i)-(enercalc(jener)+eps(jener)+energy_(irot_,itau_,i_)),wtall(jener),&
istate, ivib, ilambda ,sigmai ,omega ,&
istate_,ivib_,ilambda_,sigmai_,omega_,&
mark(jener),trim( poten(istate)%name )
!
endif
!
enddo
!
if (.not.printed) then
!
Jrot = calc(irot,itau,i)%Jrot
istate_ = calc(irot,itau,i)%istate
sigmai_ = calc(irot,itau,i)%sigma
ilambda_ = calc(irot,itau,i)%ilambda
omega_ = calc(irot,itau,i)%omega
spin_ = calc(irot,itau,i)%spin
ivib_ = calc(irot,itau,i)%v
!
write(enunit,"(2i5,1x,f7.1,1x,a1,2x,' ',3f14.4,2x,e9.2,2x,'(',1x,i3,2x,2i4,2f7.1,' )',2x,a)") &
i,0,Jrot,pm(itau),0.0,energy_(irot,itau,i)-energy_(1,1,1),0.0,0.0,&
istate_,ivib_,ilambda_,sigmai_,omega_,trim( poten(istate_)%name )
!
endif
!
endif
!
enddo
!
enddo
!
enddo
!
else