irpjast/el_nuc_el.irp.f

BEGIN_PROVIDER [ double precision, factor_een ]
 implicit none
 BEGIN_DOC
 ! ElectronE-electron-nuclei contribution to Jastrow factor
 END_DOC
 integer :: i, j, a, p, k, l, lmax, m
 double precision :: riam, rjam_cn, rial, rjal, rijk
 double precision :: cn

 factor_een = 0.0d0

 do p = 2, ncord
    do k = 0, p - 1
       if (k /= 0) then
          lmax = p - k
       else
          lmax = p - k - 2
       endif
       do l = 0, lmax
          if ( iand(p - k - l, 1) == 1) cycle
          m = (p - k - l) / 2
          do a = 1, nnuc
             cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
             do j = 1, nelec
                rjal = rescale_een_n(j, a, l)
                rjam_cn = rescale_een_n(j, a, m) * cn
                do i = 1, j - 1
                   rial = rescale_een_n(i, a, l)
                   riam = rescale_een_n(i, a, m)
                   rijk = rescale_een_e(i, j, k)
                   factor_een = factor_een + &
!                                  rijk * (rial + rjal) * riam * rjam_cn
                                  rijk  * rjam_cn
                enddo
             enddo
          enddo
       enddo
    enddo
 enddo

END_PROVIDER

BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
 implicit none
 BEGIN_DOC
 ! Dimensions 1-3 : dx, dy, dz
 ! Dimension 4 : d2x + d2y + d2z
 END_DOC
 integer :: i, ii, j, a, p, k, l, lmax, m
 double precision :: riam, rjam_cn, rial, rjal, rijk
 double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk, x
 double precision :: cn, v1, v2, d1, d2, lap

 factor_een_deriv_e = 0.0d0

 do p = 2, ncord
    do k = 0 , p - 1
       if (k /= 0) then
         lmax = p - k
       else
         lmax = p - k - 2
       endif

       do l = 0, lmax
          if ( iand(p - k - l, 1) == 1) cycle
          m = (p - k - l) / 2

          do a = 1, nnuc
             cn = cord_vect_lkp(l, k, p, typenuc_arr(a))

             do j = 1, nelec
                rjal = rescale_een_n(j, a, l)
                rjam_cn = rescale_een_n(j, a, m) * cn

                do ii = 1, 4
                   drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l)
                   drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn
                enddo

                do i = 1, nelec
                   rial = rescale_een_n(i, a, l)
                   riam = rescale_een_n(i, a, m)
                   rijk = rescale_een_e(i, j, k)

                   do ii = 1, 4
                      drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k)
                   enddo

                   lap = 0.0d0
                   x(1:3) = 0.0d0
                   x(4) = 2.0d0
                   v1 = rijk * (rial + rjal)
                   v2 = rjam_cn * riam

                   do ii = 1, 3
                      d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
                      d2 = drjam_cn(ii) * riam
                      factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
                         v1 * d2 + d1 * v2
!                      factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
!                         drijk(ii)
                      lap = lap + d1 * d2
                   enddo

                   ii = 4
                   d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
                   d2 = drjam_cn(ii) * riam
                   factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
                         v1 * d2 + d1 * v2 + x(ii) * lap
                   ! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)

                enddo
             enddo
          enddo
       enddo
    enddo
 enddo

END_PROVIDER