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https://github.com/TREX-CoE/irpjast.git
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172 lines
5.4 KiB
Fortran
172 lines
5.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, factor_een ]
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implicit none
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BEGIN_DOC
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! Electron -electron-nuclei contribution to Jastrow factor
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!
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! 5436.20340250000
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n
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double precision :: cn, accu2, accu
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factor_een = 0.0d0
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do n = 1, dim_cord_vect
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l = lkpm_of_cindex(1,n)
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k = lkpm_of_cindex(2,n)
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p = lkpm_of_cindex(3,n)
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m = lkpm_of_cindex(4,n)
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do a = 1, nnuc
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accu2 = 0.d0
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cn = cord_vect_full(n, a)
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do j = 1, nelec
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accu = 0.d0
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do i = 1, nelec
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accu = accu + &
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rescale_een_e(i,j,k) * &
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rescale_een_n(i,a,m)
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enddo
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accu2 = accu2 + accu*rescale_een_n(j,a,m+l)
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enddo
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factor_een = factor_een + accu2 * cn
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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, (nelec,4) ]
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implicit none
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BEGIN_DOC
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! Derivative of the Jeen
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! 35533.115255
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n
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double precision :: cn, accu, accu2, daccu(1:4), daccu2(1:4)
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! factor_een_deriv_e(1:nelec,1:4) = factor_een_deriv_e_blas(1:4,1:nelec)
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! return
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factor_een_deriv_e(1:nelec,1:4) = 0.0d0
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do n = 1, dim_cord_vect
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l = lkpm_of_cindex(1,n)
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k = lkpm_of_cindex(2,n)
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p = lkpm_of_cindex(3,n)
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m = lkpm_of_cindex(4,n)
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do a = 1, nnuc
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cn = cord_vect_full(n, a)
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do j = 1, nelec
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accu=0.d0
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accu2 = 0.d0
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daccu (1:4) = 0.d0
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daccu2(1:4) = 0.d0
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do i = 1, nelec
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accu = accu + &
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rescale_een_e(i,j,k) * &
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rescale_een_n(i,a,m)
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accu2 = accu2 + &
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rescale_een_e(i,j,k) * &
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rescale_een_n(i,a,m+l)
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daccu(1:4) = daccu(1:4) + &
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rescale_een_e_deriv_e_t(i,1:4,j,k) * &
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rescale_een_n(i,a,m)
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daccu2(1:4) = daccu2(1:4) + &
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rescale_een_e_deriv_e_t(i,1:4,j,k) * &
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rescale_een_n(i,a,m+l)
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enddo
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factor_een_deriv_e(j,1:4) = factor_een_deriv_e(j,1:4) + &
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(accu * rescale_een_n_deriv_e(j,1:4,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +&
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daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(j,1:4,a,m)) * cn
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factor_een_deriv_e(j,4) = factor_een_deriv_e(j,4) + 2.d0*( &
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daccu (1) * rescale_een_n_deriv_e(j,1,a,m+l) + &
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daccu (2) * rescale_een_n_deriv_e(j,2,a,m+l) + &
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daccu (3) * rescale_een_n_deriv_e(j,3,a,m+l) + &
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daccu2(1) * rescale_een_n_deriv_e(j,1,a,m ) + &
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daccu2(2) * rescale_een_n_deriv_e(j,2,a,m ) + &
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daccu2(3) * rescale_een_n_deriv_e(j,3,a,m ) )*cn
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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_ref, (nelec,4) ]
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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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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i, ii, 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, d1, d2, lap1, lap2
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factor_een_deriv_e_ref = 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) cycle
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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(j, ii, a, l)
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drjam_cn(ii) = rescale_een_n_deriv_e(j, ii, a, m) * cn
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enddo
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do i = 1, nelec
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rial = rescale_een_n(i, a, l) + rjal
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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(j, ii, i, k)
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enddo
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v1 = rijk * rial ! v(x)
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v2 = rjam_cn * riam ! u(x)
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lap1 = 0.0d0
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lap2 = 0.0d0
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do ii = 1, 3
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d1 = drijk(ii) * rial + rijk * drjal(ii)
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d2 = drjam_cn(ii) * riam
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lap1 = lap1 + d1 * d2
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lap2 = lap2 + drijk(ii) * drjal(ii)
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factor_een_deriv_e_ref(j,ii) = factor_een_deriv_e_ref(j,ii) + v1 * d2 + d1 * v2
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enddo
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! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)
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ii = 4
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d1 = drijk(ii) * rial + rijk * drjal(ii) + lap2 + lap2
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e_ref(j,ii) = factor_een_deriv_e_ref(j,ii) + v1 * d2 + d1 * v2 + lap1 + lap1
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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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