41 lines
1.2 KiB
Fortran
41 lines
1.2 KiB
Fortran
! <subroutine for manipulating the input Data before the Fit
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subroutine data_transform(q,x1,x2,y,wt,p,npar,p_act)
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use dim_parameter,only : nstat,pst,ntot,qn,numdatpt,ndiab
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use ctrans_mod, only: ctrans
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use data_matrix
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! use david_ctrans_mod, only: ctrans_d
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implicit none
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! IN: variables
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integer npar
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double precision q(qn,numdatpt),x1(qn,numdatpt),x2(qn,numdatpt)
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double precision y(ntot,numdatpt),wt(ntot,numdatpt)
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double precision p(npar),mat_x(ndiab,ndiab),mat_y(ndiab,ndiab)
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double precision v(ndiab,ndiab),E(nstat)
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integer p_act(npar), pt
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logical dbg
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parameter (dbg=.false.)
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integer TYPES,BLK ! TYPE OF THE CALCULATION AND THE BLOCK IF TYEPE IS 3
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double precision U(ndiab,ndiab), U_ref(ndiab,ndiab) ! Transformation matrix
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! get the ref transformation matrix
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!call eval_surface(E,V,U_ref,q(1:qn,1),p)
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do pt=1,numdatpt
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call ctrans(q(1:qn,pt),x1(:,pt),x2(:,pt))! ctrans the dipole cooordinate.
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!call ctrans_pes(q(1:qn,pt),x1(:,pt),x2(:,pt))
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write(7,'(6f18.8)') x1(1:6,pt)
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y(11:ntot,pt)=-y(11:ntot,pt)
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enddo
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call weight(wt,y)
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end subroutine
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