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WIP: Derivatives
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2
Makefile
2
Makefile
@ -1,4 +1,4 @@
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IRPF90 = irpf90 --codelet=factor_een_2:100000 #--codelet=factor_een:10000
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IRPF90 = irpf90 --codelet=factor_een:100000
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FC = gfortran
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FCFLAGS= -O2 -march=native -ffree-line-length-none -I .
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NINJA = ninja
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154
el_nuc_el.irp.f
154
el_nuc_el.irp.f
@ -1,73 +1,4 @@
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BEGIN_PROVIDER [double precision, factor_een]
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implicit none
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax, cindex
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double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
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PROVIDE cord_vect
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factor_een = 0.0d0
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do alpha = 1, nnuc
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do j = 1, nelec
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b = rescale_een_n(j, alpha, 1)
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do i = 1, nelec
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u = rescale_een_e(i, j, 1)
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a = rescale_een_n(i, alpha, 1)
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a2 = a * a
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b2 = b * b
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c = rescale_een_n(i, alpha, 1) * rescale_een_n(j, alpha, 1)
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c_inv = 1.0d0 / c
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cindex = 0
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do p = 2, ncord
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x = 1.0d0
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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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end if
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t = x
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do l = 1, rshift(p - k, 1)
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t = t * c
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end do
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! We have suppressed this from the following loop:
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! if ( iand(p - k - l, 1) == 0 ) then
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!
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! Start from l=0 when p-k is even
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! Start from l=1 when p-k is odd
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if (iand(p - k, 1) == 0) then
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y = 1.0d0
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z = 1.0d0
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else
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y = a
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z = b
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endif
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do l = iand(p - k, 1), lmax, 2
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! This can be used in case of a flatten cord_vect
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! cidx = 1 + l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * (p - 1) + &
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! (ncord + 1) * (ncord + 1) * ncord * (alpha - 1)
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cindex = cindex + 1
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factor_een = factor_een + cord_vect(cindex, typenuc_arr(alpha)) * (y + z) * t
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t = t * c_inv
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y = y * a2
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z = z * b2
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end do
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x = x * u
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end do
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end do
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end do
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end do
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end do
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factor_een = 0.5d0 * factor_een
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_2 ]
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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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@ -76,7 +7,7 @@ BEGIN_PROVIDER [ double precision, factor_een_2 ]
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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_2 = 0.0d0
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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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@ -87,7 +18,9 @@ BEGIN_PROVIDER [ double precision, factor_een_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) cycle
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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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@ -99,7 +32,7 @@ BEGIN_PROVIDER [ double precision, factor_een_2 ]
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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_2 = factor_een_2 + &
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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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@ -111,3 +44,78 @@ BEGIN_PROVIDER [ double precision, factor_een_2 ]
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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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@ -3,6 +3,5 @@ program jastrow
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print *, 'The total Jastrow factor'
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print *, jastrow_full
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print *, factor_een
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print *, factor_een_2
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end program
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@ -58,10 +58,19 @@ BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
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enddo
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enddo
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enddo
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! More efficient to compute the exp of array than to do it in the loops
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rescale_een_e = dexp(rescale_een_e)
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! Later we use a formula looping on i and j=1->j-1. We need to set Rjj=0 to
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! enable looping of j=1,nelec do l=0,ncord
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do l=0,ncord
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do j=1,nelec
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rescale_een_e(j, j, l) = 0.d0
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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@ -79,3 +88,33 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
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enddo
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rescale_een_n = dexp(rescale_een_n)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4,nelec, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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END_DOC
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integer :: i, j, l
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double precision :: kappa_l
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do l=0,ncord
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kappa_l = - dble(l) * kappa
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do j = 1, nnuc
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do i = 1, nelec
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do ii=1,4
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rescale_een_n_deriv_e(ii, i, j, l) = &
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kappa_l * elnuc_dist_deriv_e(ii,i,j)
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enddo
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rescale_een_n_deriv_e(4, i, j, l) = rescale_een_n_deriv_e(4, i, j, l) + &
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rescale_een_n_deriv_e(1, i, j, l) * rescale_een_n_deriv_e(1, i, j, l) + &
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rescale_een_n_deriv_e(2, i, j, l) * rescale_een_n_deriv_e(2, i, j, l) + &
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rescale_een_n_deriv_e(3, i, j, l) * rescale_een_n_deriv_e(3, i, j, l)
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do ii=1,4
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rescale_een_n_deriv_e(ii, i, j, l) = &
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rescale_een_n_deriv_e(ii,i,j, l) * rescale_een_n(i, j, l)
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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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