BEGIN_PROVIDER [ double precision, jastrow_full ] implicit none BEGIN_DOC ! Complete jastrow factor END_DOC if (ncord == 0) then jastrow_full = factor_ee + factor_en else jastrow_full = factor_ee + factor_en + factor_een endif !print *, "J_ee = ", factor_ee !print *, "J_en = ", factor_en !print *, "J_een = ", factor_een !print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een END_PROVIDER BEGIN_PROVIDER [ double precision, jastrow_derivs, (4, nelec) ] implicit none BEGIN_DOC ! Gradient and Laplacian ! Dimensions 1-3 : dx, dy, dz ! Dimension 4 : d2x + d2y + d2z END_DOC if (ncord == 0) then jastrow_derivs = factor_ee_deriv_e + factor_en_deriv_e else jastrow_derivs = factor_ee_deriv_e + factor_en_deriv_e + factor_een_deriv_e endif !print *, "\nabla J", jastrow_derivs(1:3, :) !print *, "\nabla^2 J = ", jastrow_derivs(4, :) END_PROVIDER