BEGIN_PROVIDER[double precision, energy_sr_x_LDA, (N_states) ] &BEGIN_PROVIDER[double precision, energy_sr_c_LDA, (N_states) ] implicit none BEGIN_DOC ! exchange/correlation energy with the short range LDA functional END_DOC integer :: istate,i,j double precision :: r(3) double precision :: mu,weight double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b double precision, allocatable :: rhoa(:),rhob(:) allocate(rhoa(N_states), rhob(N_states)) energy_sr_x_LDA = 0.d0 energy_sr_c_LDA = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) r(2) = final_grid_points(2,i) r(3) = final_grid_points(3,i) weight = final_weight_at_r_vector(i) rhoa(istate) = one_e_dm_alpha_at_r(i,istate) rhob(istate) = one_e_dm_beta_at_r(i,istate) call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b) call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b) energy_sr_x_LDA(istate) += weight * e_x energy_sr_c_LDA(istate) += weight * e_c enddo enddo END_PROVIDER BEGIN_PROVIDER[double precision, energy_sr_x_PBE, (N_states) ] &BEGIN_PROVIDER[double precision, energy_sr_c_PBE, (N_states) ] implicit none BEGIN_DOC ! exchange/correlation energy with the short range PBE functional END_DOC integer :: istate,i,j,m double precision :: r(3) double precision :: mu,weight double precision, allocatable :: ex(:), ec(:) double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:) double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:) double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:) allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states)) allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states)) allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states)) allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states)) energy_sr_x_PBE = 0.d0 energy_sr_c_PBE = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) r(2) = final_grid_points(2,i) r(3) = final_grid_points(3,i) weight = final_weight_at_r_vector(i) rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate) grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) grad_rho_a_2 = 0.d0 grad_rho_b_2 = 0.d0 grad_rho_a_b = 0.d0 do m = 1, 3 grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) enddo ! inputs call GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) energy_sr_x_PBE += ex * weight energy_sr_c_PBE += ec * weight enddo enddo END_PROVIDER