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https://github.com/TREX-CoE/irpjast.git
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122 lines
2.9 KiB
Fortran
122 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, factor_een ]
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implicit none
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BEGIN_DOC
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!
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END_DOC
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integer :: i,j,a,p,k,l,lmax,m
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double precision :: riam, rjam_cn, rial, rjal, rijk
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double precision :: cn
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factor_een = 0.0d0
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do p=2,ncord
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do k=0,p-1
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if (k /= 0) then
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lmax = p-k
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else
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lmax = p-k-2
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endif
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do l=0,lmax
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if ( iand(p-k-l,1) == 1) then
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cycle
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endif
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m = (p-k-l)/2
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do a=1, nnuc
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cn = cord_vect_lkp(l,k,p,typenuc_arr(a))
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do j=1, nelec
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rjal = rescale_een_n(j,a,l)
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rjam_cn = rescale_een_n(j,a,m) * cn
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do i=1, j-1
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rial = rescale_een_n(i,a,l)
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riam = rescale_een_n(i,a,m)
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rijk = rescale_een_e(i,j,k)
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factor_een = factor_een + &
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rijk * (rial+rjal) * riam * rjam_cn
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4,nelec) ]
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implicit none
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BEGIN_DOC
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! dimensions 1-3 : dx,dy,dz
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!
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! Rdimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i,j,a,p,k,l,lmax,m
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double precision :: riam, rjam_cn, rial, rjal, rijk
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double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk
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double precision :: cn, v1, v2, l1, l2, d1, d2
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factor_een_deriv_e = 0.0d0
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do p=2,ncord
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do k=0,p-1
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if (k /= 0) then
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lmax = p-k
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else
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lmax = p-k-2
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endif
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do l=0,lmax
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if ( iand(p-k-l,1) == 1) then
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cycle
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endif
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m = (p-k-l)/2
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do a=1, nnuc
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cn = cord_vect_lkp(l,k,p,typenuc_arr(a))
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do j=1, nelec
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rjal = rescale_een_n(j,a,l)
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rjam_cn = rescale_een_n(j,a,m) * cn
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do ii=1,4
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drjal(ii) = rescale_een_n_deriv_e(ii,j,a,l)
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drjam_cn(ii) = rescale_een_n_deriv_e(ii,j,a,m) * cn
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enddo
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factor_een_deriv_e(:,j) = 0.d0
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do i=1, nelec
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rial = rescale_een_n(i,a,l)
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riam = rescale_een_n(i,a,m)
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rijk = rescale_een_e(i,j,k)
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do ii=1,4
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drijk(ii) = rescale_een_e_deriv_e(ii,i,j,k)
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enddo
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l1 = 0.d0
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l2 = 0.d0
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x(1:3) = 0.d0
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x(4) = 2.d0
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do ii=1,4
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v1 = rijk * (rial+rjal)
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v2 = rjam_cn * riam
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d1 = drijk(ii) * (rial+rjal) + rijk * (rial+drjal(ii))
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d2 = drjam_cn(ii) * riam
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l1 = l1 + drijk(ii) * (rial+drjal(ii))
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l2 = l2 + drjam_cn(ii) * riam
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factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
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v1 * d2 + d1 * v2 + x(ii) * (l1 + l2)
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enddo
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factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
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v1 * d2 + d1 * v2
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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factor_een_deriv_e = 0.5d0 * factor_een_deriv_e
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END_PROVIDER
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