BEGIN_PROVIDER [ double precision, factor_een_blas ] implicit none BEGIN_DOC ! ElectronE-electron-nuclei contribution to Jastrow factor ! ! 4124.84239750000 END_DOC integer :: i, j, a, p, k, l, lmax, m, n double precision :: cn(nnuc), accu double precision :: f(nnuc,0:ncord-2,0:ncord-2) double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) factor_een_blas = 0.0d0 ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl} do k=0,ncord-1 call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, & rescale_een_e(1,1,k), size(rescale_een_e,1), & rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, & tmp_c(1,1,0,k), size(tmp_c,1)) enddo do p = 2, ncord do k = 0, p - 1 m = p-k if (k > 0) then lmax = m else lmax = m - 2 endif n = shiftr(m,1) do l = iand(m, 1), lmax, 2 do a = 1, nnuc cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a)) enddo do a = 1, nnuc accu = 0.d0 do i=1,nelec accu = accu + rescale_een_n(i,a,n) * tmp_c(i,a,n+l,k) enddo factor_een_blas = factor_een_blas + accu * cn(a) enddo n = n-1 enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (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 double precision :: cn, v1, v2, d1, d2, lap1, lap2 factor_een_deriv_e_blas = 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) + rjal 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 v1 = rijk * rial ! v(x) v2 = rjam_cn * riam ! u(x) lap1 = 0.0d0 lap2 = 0.0d0 do ii = 1, 3 d1 = drijk(ii) * rial + rijk * drjal(ii) d2 = drjam_cn(ii) * riam lap1 = lap1 + d1 * d2 lap2 = lap2 + drijk(ii) * drjal(ii) factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2 enddo ! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x) ii = 4 d1 = drijk(ii) * rial + rijk * drjal(ii) + lap2 + lap2 d2 = drjam_cn(ii) * riam factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2 + lap1 + lap1 enddo enddo enddo enddo enddo enddo END_PROVIDER