diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f index 8a448d03..9456b54e 100644 --- a/src/dft_one_e/pot_general.irp.f +++ b/src/dft_one_e/pot_general.irp.f @@ -12,13 +12,8 @@ potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA potential_x_beta_ao = potential_sr_x_beta_ao_LDA else if(exchange_functional.EQ."short_range_PBE")then -!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING -! potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE -! potential_x_beta_ao = potential_sr_x_beta_ao_PBE - - !!!! - potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE_new - potential_x_beta_ao = potential_sr_x_beta_ao_PBE_new + potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE + potential_x_beta_ao = potential_sr_x_beta_ao_PBE else if(trim(exchange_functional)=="LDA")then potential_x_alpha_ao = potential_x_alpha_ao_LDA potential_x_beta_ao = potential_x_beta_ao_LDA @@ -44,12 +39,8 @@ potential_c_alpha_ao = potential_c_alpha_ao_LDA potential_c_beta_ao = potential_c_beta_ao_LDA else if(correlation_functional.EQ."short_range_PBE")then -!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING -! potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE -! potential_c_beta_ao = potential_sr_c_beta_ao_PBE - ! - potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE_new - potential_c_beta_ao = potential_sr_c_beta_ao_PBE_new + potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE + potential_c_beta_ao = potential_sr_c_beta_ao_PBE else if(correlation_functional.EQ."PBE")then potential_c_alpha_ao = potential_c_alpha_ao_PBE potential_c_beta_ao = potential_c_beta_ao_PBE @@ -201,6 +192,15 @@ END_PROVIDER else if(exchange_functional.EQ."None")then potential_xc_alpha_ao = 0.d0 potential_xc_beta_ao = 0.d0 + else if(trim(exchange_functional)=="short_range_PBE")then + potential_xc_alpha_ao = potential_sr_xc_alpha_ao_PBE + potential_xc_beta_ao = potential_sr_xc_beta_ao_PBE + else if(trim(exchange_functional)=="PBE")then + potential_xc_alpha_ao = potential_xc_alpha_ao_PBE + potential_xc_beta_ao = potential_xc_beta_ao_PBE + else if(exchange_functional.EQ."None")then + potential_xc_alpha_ao = 0.d0 + potential_xc_beta_ao = 0.d0 else print*, 'Exchange functional required does not exist ...' print*,'exchange_functional',exchange_functional diff --git a/src/dft_utils_one_e/pot_ao_pbe_smashed.irp.f b/src/dft_utils_one_e/pot_ao_pbe_smashed.irp.f new file mode 100644 index 00000000..4b492ab9 --- /dev/null +++ b/src/dft_utils_one_e/pot_ao_pbe_smashed.irp.f @@ -0,0 +1,147 @@ + BEGIN_PROVIDER[double precision, aos_vxc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vxc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvxc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvxc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] + implicit none + BEGIN_DOC +! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) + 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)) + allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states)) + + aos_dvxc_alpha_PBE_w = 0.d0 + aos_dvxc_beta_PBE_w = 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_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 ) + vx_rho_a(istate) *= weight + vc_rho_a(istate) *= weight + vx_rho_b(istate) *= weight + vc_rho_b(istate) *= weight + do m= 1,3 + contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate)) + contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate)) + enddo + do j = 1, ao_num + aos_vxc_alpha_PBE_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i) + aos_vxc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i) + enddo + do j = 1, ao_num + do m = 1,3 + aos_dvxc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dvxc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + enddo + enddo + enddo + enddo + + END_PROVIDER + + + BEGIN_PROVIDER [double precision, pot_scal_xc_alpha_ao_PBE, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_xc_beta_ao_PBE, (ao_num,ao_num,N_states)] + implicit none + integer :: istate + BEGIN_DOC + ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential + END_DOC + pot_scal_xc_alpha_ao_PBE = 0.d0 + pot_scal_xc_beta_ao_PBE = 0.d0 + double precision :: wall_1,wall_2 + call wall_time(wall_1) + do istate = 1, N_states + ! exchange - correlation alpha + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vxc_alpha_PBE_w(1,1,istate),size(aos_vxc_alpha_PBE_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_xc_alpha_ao_PBE(1,1,istate),size(pot_scal_xc_alpha_ao_PBE,1)) + ! exchange - correlation beta + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vxc_beta_PBE_w(1,1,istate),size(aos_vxc_beta_PBE_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_xc_beta_ao_PBE(1,1,istate),size(pot_scal_xc_beta_ao_PBE,1)) + enddo + call wall_time(wall_2) + +END_PROVIDER + + + BEGIN_PROVIDER [double precision, pot_grad_xc_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_xc_beta_ao_PBE,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC + ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals + END_DOC + integer :: istate + double precision :: wall_1,wall_2 + call wall_time(wall_1) + pot_grad_xc_alpha_ao_PBE = 0.d0 + pot_grad_xc_beta_ao_PBE = 0.d0 + do istate = 1, N_states + ! correlation alpha + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvxc_alpha_PBE_w(1,1,istate),size(aos_dvxc_alpha_PBE_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_xc_alpha_ao_PBE(1,1,istate),size(pot_grad_xc_alpha_ao_PBE,1)) + ! correlation beta + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvxc_beta_PBE_w(1,1,istate),size(aos_dvxc_beta_PBE_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_xc_beta_ao_PBE(1,1,istate),size(pot_grad_xc_beta_ao_PBE,1)) + enddo + + call wall_time(wall_2) + +END_PROVIDER + + BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_PBE,(ao_num,ao_num,N_states)] + implicit none + BEGIN_DOC + ! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + END_DOC + integer :: i,j,istate + do istate = 1, n_states + do i = 1, ao_num + do j = 1, ao_num + potential_xc_alpha_ao_PBE(j,i,istate) = pot_scal_xc_alpha_ao_PBE(j,i,istate) + pot_grad_xc_alpha_ao_PBE(j,i,istate) + pot_grad_xc_alpha_ao_PBE(i,j,istate) + potential_xc_beta_ao_PBE(j,i,istate) = pot_scal_xc_beta_ao_PBE(j,i,istate) + pot_grad_xc_beta_ao_PBE(j,i,istate) + pot_grad_xc_beta_ao_PBE(i,j,istate) + enddo + enddo + enddo + +END_PROVIDER diff --git a/src/dft_utils_one_e/sr_pot_ao_pbe.irp.f b/src/dft_utils_one_e/sr_pot_ao_pbe.irp.f index 079560ab..78e5c466 100644 --- a/src/dft_utils_one_e/sr_pot_ao_pbe.irp.f +++ b/src/dft_utils_one_e/sr_pot_ao_pbe.irp.f @@ -1,14 +1,14 @@ - BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)] + BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] implicit none BEGIN_DOC -! aos_sr_vxc_alpha_PBE_new_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) +! aos_sr_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) END_DOC integer :: istate,i,j,m double precision :: r(3) @@ -25,10 +25,10 @@ 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)) allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states)) - aos_dsr_vc_alpha_PBE_new_w= 0.d0 - aos_dsr_vc_beta_PBE_new_w = 0.d0 - aos_dsr_vx_alpha_PBE_new_w= 0.d0 - aos_dsr_vx_beta_PBE_new_w = 0.d0 + aos_dsr_vc_alpha_PBE_w= 0.d0 + aos_dsr_vc_beta_PBE_w = 0.d0 + aos_dsr_vx_alpha_PBE_w= 0.d0 + aos_dsr_vx_beta_PBE_w = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) @@ -63,17 +63,17 @@ contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate)) enddo do j = 1, ao_num - aos_sr_vc_alpha_PBE_new_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i) - aos_sr_vc_beta_PBE_new_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i) - aos_sr_vx_alpha_PBE_new_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i) - aos_sr_vx_beta_PBE_new_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i) + aos_sr_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i) + aos_sr_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i) + aos_sr_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i) + aos_sr_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i) enddo do j = 1, ao_num do m = 1,3 - aos_dsr_vc_alpha_PBE_new_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vc_beta_PBE_new_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vx_alpha_PBE_new_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vx_beta_PBE_new_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vc_alpha_PBE_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vc_beta_PBE_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vx_alpha_PBE_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vx_beta_PBE_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -82,42 +82,42 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE_new, (ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE_new, (ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE_new, (ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE_new, (ao_num,ao_num,N_states)] + BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE, (ao_num,ao_num,N_states)] implicit none integer :: istate BEGIN_DOC ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential END_DOC - pot_sr_scal_c_alpha_ao_PBE_new = 0.d0 - pot_sr_scal_x_alpha_ao_PBE_new = 0.d0 - pot_sr_scal_c_beta_ao_PBE_new = 0.d0 - pot_sr_scal_x_beta_ao_PBE_new = 0.d0 + pot_sr_scal_c_alpha_ao_PBE = 0.d0 + pot_sr_scal_x_alpha_ao_PBE = 0.d0 + pot_sr_scal_c_beta_ao_PBE = 0.d0 + pot_sr_scal_x_beta_ao_PBE = 0.d0 double precision :: wall_1,wall_2 call wall_time(wall_1) do istate = 1, N_states ! correlation alpha call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_sr_vc_alpha_PBE_new_w(1,1,istate),size(aos_sr_vc_alpha_PBE_new_w,1), & + aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1), & aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE_new,1)) + pot_sr_scal_c_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE,1)) ! correlation beta call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_sr_vc_beta_PBE_new_w(1,1,istate),size(aos_sr_vc_beta_PBE_new_w,1), & + aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1), & aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE_new,1)) + pot_sr_scal_c_beta_ao_PBE(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE,1)) ! exchange alpha call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_sr_vx_alpha_PBE_new_w(1,1,istate),size(aos_sr_vx_alpha_PBE_new_w,1), & + aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1), & aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE_new,1)) + pot_sr_scal_x_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE,1)) ! exchange beta call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_sr_vx_beta_PBE_new_w(1,1,istate),size(aos_sr_vx_beta_PBE_new_w,1), & + aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1), & aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_x_beta_ao_PBE_new(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE_new,1)) + pot_sr_scal_x_beta_ao_PBE(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE,1)) enddo call wall_time(wall_2) @@ -125,10 +125,10 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)] + BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE,(ao_num,ao_num,N_states)] implicit none BEGIN_DOC ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals @@ -136,41 +136,41 @@ END_PROVIDER integer :: istate double precision :: wall_1,wall_2 call wall_time(wall_1) - pot_sr_grad_c_alpha_ao_PBE_new = 0.d0 - pot_sr_grad_x_alpha_ao_PBE_new = 0.d0 - pot_sr_grad_c_beta_ao_PBE_new = 0.d0 - pot_sr_grad_x_beta_ao_PBE_new = 0.d0 + pot_sr_grad_c_alpha_ao_PBE = 0.d0 + pot_sr_grad_x_alpha_ao_PBE = 0.d0 + pot_sr_grad_c_beta_ao_PBE = 0.d0 + pot_sr_grad_x_beta_ao_PBE = 0.d0 do istate = 1, N_states ! correlation alpha call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vc_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_new_w,1), & + aos_dsr_vc_alpha_PBE_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_w,1), & aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE_new,1)) + pot_sr_grad_c_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE,1)) ! correlation beta call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vc_beta_PBE_new_w(1,1,istate),size(aos_dsr_vc_beta_PBE_new_w,1), & + aos_dsr_vc_beta_PBE_w(1,1,istate),size(aos_dsr_vc_beta_PBE_w,1), & aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE_new,1)) + pot_sr_grad_c_beta_ao_PBE(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE,1)) ! exchange alpha call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vx_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_new_w,1), & + aos_dsr_vx_alpha_PBE_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_w,1), & aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE_new,1)) + pot_sr_grad_x_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE,1)) ! exchange beta call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vx_beta_PBE_new_w(1,1,istate),size(aos_dsr_vx_beta_PBE_new_w,1), & + aos_dsr_vx_beta_PBE_w(1,1,istate),size(aos_dsr_vx_beta_PBE_w,1), & aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_x_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE_new,1)) + pot_sr_grad_x_beta_ao_PBE(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE,1)) enddo call wall_time(wall_2) END_PROVIDER - BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)] + BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)] implicit none BEGIN_DOC ! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional @@ -179,11 +179,11 @@ END_PROVIDER do istate = 1, n_states do i = 1, ao_num do j = 1, ao_num - potential_sr_x_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(i,j,istate) - potential_sr_x_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(i,j,istate) + potential_sr_x_alpha_ao_PBE(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(i,j,istate) + potential_sr_x_beta_ao_PBE(j,i,istate) = pot_sr_scal_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(i,j,istate) - potential_sr_c_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(i,j,istate) - potential_sr_c_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(i,j,istate) + potential_sr_c_alpha_ao_PBE(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(i,j,istate) + potential_sr_c_beta_ao_PBE(j,i,istate) = pot_sr_scal_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(i,j,istate) enddo enddo enddo diff --git a/src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f b/src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f index 6f36a72a..d49321e0 100644 --- a/src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f +++ b/src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f @@ -22,8 +22,8 @@ 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)) allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states)) - aos_dsr_vc_alpha_PBE_w = 0.d0 - aos_dsr_vc_beta_PBE_w = 0.d0 + aos_dsr_vxc_alpha_PBE_w = 0.d0 + aos_dsr_vxc_beta_PBE_w = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid @@ -60,12 +60,12 @@ enddo do j = 1, ao_num aos_sr_vxc_alpha_PBE_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i) - aos_sr_vc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i) + aos_sr_vxc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i) enddo do j = 1, ao_num do m = 1,3 - aos_dsr_vc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vxc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dsr_vxc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -112,7 +112,7 @@ END_PROVIDER double precision :: wall_1,wall_2 call wall_time(wall_1) pot_sr_grad_xc_alpha_ao_PBE = 0.d0 - pot_sr_grad_xc_alpha_ao_PBE = 0.d0 + pot_sr_grad_xc_beta_ao_PBE = 0.d0 do istate = 1, N_states ! exchange - correlation alpha call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & diff --git a/src/kohn_sham_rs/pot_functionals.irp.f b/src/kohn_sham_rs/pot_functionals.irp.f index 517597be..fd559d41 100644 --- a/src/kohn_sham_rs/pot_functionals.irp.f +++ b/src/kohn_sham_rs/pot_functionals.irp.f @@ -4,21 +4,21 @@ integer :: i,j,k,l ao_potential_alpha_xc = 0.d0 ao_potential_beta_xc = 0.d0 - !if(same_xc_func)then - ! do i = 1, ao_num - ! do j = 1, ao_num - ! ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1) - ! ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1) - ! enddo - ! enddo - !else + if(same_xc_func)then + do i = 1, ao_num + do j = 1, ao_num + ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1) + ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1) + enddo + enddo + else do i = 1, ao_num do j = 1, ao_num ao_potential_alpha_xc(j,i) = potential_c_alpha_ao(j,i,1) + potential_x_alpha_ao(j,i,1) ao_potential_beta_xc(j,i) = potential_c_beta_ao(j,i,1) + potential_x_beta_ao(j,i,1) enddo enddo - !endif + endif END_PROVIDER