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, j, a, p, k, l, lmax, m, n double precision :: cn(nnuc), accu(4) double precision :: f(nnuc,0:ncord-2,0:ncord-2) double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) double precision :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1) factor_een_deriv_e_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 ! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl} do k=0,ncord-1 call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, & rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),& rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, & dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2)) 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 do i=1,nelec accu(1:4) = rescale_een_n(i,a,n) * dtmp_c(1:4,i,a,n+l,k) & + rescale_een_n_deriv_e(1:4,i,a,n) * tmp_c(i,a,n+l,k) factor_een_deriv_e_blas(1:4,i) = factor_een_deriv_e_blas(1:4,i) + accu(1:4) * cn(a) enddo enddo n = n-1 enddo enddo enddo END_PROVIDER