diff --git a/src/functionals/pbe.irp.f b/src/functionals/pbe.irp.f index df32cce2..23b3925b 100644 --- a/src/functionals/pbe.irp.f +++ b/src/functionals/pbe.irp.f @@ -63,11 +63,11 @@ END_PROVIDER do istate = 1, n_states do i = 1, ao_num do j = 1, ao_num - potential_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_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_x_alpha_ao_pbe(j,i,istate) = pot_scal_x_alpha_ao_pbe(j,i,istate) + pot_grad_x_alpha_ao_pbe(j,i,istate) + pot_grad_x_alpha_ao_pbe(i,j,istate) + potential_x_beta_ao_pbe(j,i,istate) = pot_scal_x_beta_ao_pbe(j,i,istate) + pot_grad_x_beta_ao_pbe(j,i,istate) + pot_grad_x_beta_ao_pbe(i,j,istate) - potential_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_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) + potential_c_alpha_ao_pbe(j,i,istate) = pot_scal_c_alpha_ao_pbe(j,i,istate) + pot_grad_c_alpha_ao_pbe(j,i,istate) + pot_grad_c_alpha_ao_pbe(i,j,istate) + potential_c_beta_ao_pbe(j,i,istate) = pot_scal_c_beta_ao_pbe(j,i,istate) + pot_grad_c_beta_ao_pbe(j,i,istate) + pot_grad_c_beta_ao_pbe(i,j,istate) enddo enddo enddo @@ -84,8 +84,8 @@ END_PROVIDER do istate = 1, n_states do i = 1, ao_num do j = 1, ao_num - potential_xc_alpha_ao_pbe(j,i,istate) = pot_sr_scal_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(i,j,istate) - potential_xc_beta_ao_pbe(j,i,istate) = pot_sr_scal_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(i,j,istate) + 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 @@ -94,19 +94,19 @@ END_PROVIDER - 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)] + BEGIN_PROVIDER[double precision, aos_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] implicit none BEGIN_DOC ! intermediates to compute the sr_pbe potentials ! -! 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) +! 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 :: mu,weight @@ -115,10 +115,10 @@ END_PROVIDER double precision :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3) double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b double precision :: 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 - 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 + aos_d_vc_alpha_pbe_w= 0.d0 + aos_d_vc_beta_pbe_w = 0.d0 + aos_d_vx_alpha_pbe_w= 0.d0 + aos_d_vx_beta_pbe_w = 0.d0 mu = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid @@ -152,17 +152,17 @@ END_PROVIDER contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) ) enddo do j = 1, ao_num - aos_sr_vc_alpha_pbe_w(j,i,istate) = vc_rho_a * aos_in_r_array(j,i) - aos_sr_vc_beta_pbe_w (j,i,istate) = vc_rho_b * aos_in_r_array(j,i) - aos_sr_vx_alpha_pbe_w(j,i,istate) = vx_rho_a * aos_in_r_array(j,i) - aos_sr_vx_beta_pbe_w (j,i,istate) = vx_rho_b * aos_in_r_array(j,i) + aos_vc_alpha_pbe_w(j,i,istate) = vc_rho_a * aos_in_r_array(j,i) + aos_vc_beta_pbe_w (j,i,istate) = vc_rho_b * aos_in_r_array(j,i) + aos_vx_alpha_pbe_w(j,i,istate) = vx_rho_a * aos_in_r_array(j,i) + aos_vx_beta_pbe_w (j,i,istate) = vx_rho_b * 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) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -171,10 +171,10 @@ END_PROVIDER END_PROVIDER - 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)] + BEGIN_PROVIDER [double precision, pot_scal_x_alpha_ao_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_pbe, (ao_num,ao_num,N_states)] implicit none ! intermediates to compute the sr_pbe potentials ! @@ -182,33 +182,33 @@ END_PROVIDER 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 = 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 + pot_scal_c_alpha_ao_pbe = 0.d0 + pot_scal_x_alpha_ao_pbe = 0.d0 + pot_scal_c_beta_ao_pbe = 0.d0 + pot_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_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(1,1,istate),size(pot_sr_scal_c_alpha_ao_pbe,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vc_alpha_pbe_w(1,1,istate),size(aos_vc_alpha_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_c_alpha_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate),size(pot_sr_scal_c_beta_ao_pbe,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vc_beta_pbe_w(1,1,istate),size(aos_vc_beta_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_c_beta_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate),size(pot_sr_scal_x_alpha_ao_pbe,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vx_alpha_pbe_w(1,1,istate),size(aos_vx_alpha_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_x_alpha_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate), size(pot_sr_scal_x_beta_ao_pbe,1)) + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_vx_beta_pbe_w(1,1,istate),size(aos_vx_beta_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & + pot_scal_x_beta_ao_pbe(1,1,istate), size(pot_scal_x_beta_ao_pbe,1)) enddo call wall_time(wall_2) @@ -216,10 +216,10 @@ END_PROVIDER END_PROVIDER - 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)] + BEGIN_PROVIDER [double precision, pot_grad_x_alpha_ao_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_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 @@ -227,31 +227,31 @@ END_PROVIDER integer :: istate double precision :: wall_1,wall_2 call wall_time(wall_1) - 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 + pot_grad_c_alpha_ao_pbe = 0.d0 + pot_grad_x_alpha_ao_pbe = 0.d0 + pot_grad_c_beta_ao_pbe = 0.d0 + pot_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_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(1,1,istate),size(pot_sr_grad_c_alpha_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vc_alpha_pbe_w(1,1,istate),size(aos_d_vc_alpha_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_c_alpha_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate),size(pot_sr_grad_c_beta_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vc_beta_pbe_w(1,1,istate),size(aos_d_vc_beta_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_c_beta_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate),size(pot_sr_grad_x_alpha_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vx_alpha_pbe_w(1,1,istate),size(aos_d_vx_alpha_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_x_alpha_ao_pbe(1,1,istate),size(pot_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_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(1,1,istate),size(pot_sr_grad_x_beta_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vx_beta_pbe_w(1,1,istate),size(aos_d_vx_beta_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + pot_grad_x_beta_ao_pbe(1,1,istate),size(pot_grad_x_beta_ao_pbe,1)) enddo call wall_time(wall_2) @@ -259,13 +259,13 @@ END_PROVIDER END_PROVIDER - BEGIN_PROVIDER[double precision, aos_sr_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_sr_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dsr_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] + 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_d_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] implicit none BEGIN_DOC -! 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) +! 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 :: mu,weight @@ -276,8 +276,8 @@ END_PROVIDER double precision :: 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 mu = 0.d0 - aos_dsr_vxc_alpha_pbe_w = 0.d0 - aos_dsr_vxc_beta_pbe_w = 0.d0 + aos_d_vxc_alpha_pbe_w = 0.d0 + aos_d_vxc_beta_pbe_w = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid @@ -310,13 +310,13 @@ END_PROVIDER contrib_grad_xb(m) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) ) enddo do j = 1, ao_num - aos_sr_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i) - aos_sr_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * aos_in_r_array(j,i) + aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i) + aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * aos_in_r_array(j,i) enddo do j = 1, ao_num do m = 1,3 - aos_dsr_vxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dsr_vxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -325,36 +325,36 @@ END_PROVIDER END_PROVIDER - BEGIN_PROVIDER [double precision, pot_sr_scal_xc_alpha_ao_pbe, (ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_scal_xc_beta_ao_pbe, (ao_num,ao_num,N_states)] + 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_sr_scal_xc_alpha_ao_pbe = 0.d0 - pot_sr_scal_xc_beta_ao_pbe = 0.d0 + 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_sr_vxc_alpha_pbe_w(1,1,istate),size(aos_sr_vxc_alpha_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_scal_xc_alpha_ao_pbe,1)) + 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_sr_vxc_beta_pbe_w(1,1,istate),size(aos_sr_vxc_beta_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - pot_sr_scal_xc_beta_ao_pbe(1,1,istate),size(pot_sr_scal_xc_beta_ao_pbe,1)) + 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_sr_grad_xc_alpha_ao_pbe,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, pot_sr_grad_xc_beta_ao_pbe,(ao_num,ao_num,N_states)] + 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 @@ -362,19 +362,19 @@ END_PROVIDER integer :: istate double precision :: wall_1,wall_2 call wall_time(wall_1) - pot_sr_grad_xc_alpha_ao_pbe = 0.d0 - pot_sr_grad_xc_beta_ao_pbe = 0.d0 + pot_grad_xc_alpha_ao_pbe = 0.d0 + pot_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, & - aos_dsr_vxc_alpha_pbe_w(1,1,istate),size(aos_dsr_vxc_alpha_pbe_w,1), & - aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_grad_xc_alpha_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vxc_alpha_pbe_w(1,1,istate),size(aos_d_vxc_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)) ! exchange - correlation beta - call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vxc_beta_pbe_w(1,1,istate),size(aos_dsr_vxc_beta_pbe_w,1), & - aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & - pot_sr_grad_xc_beta_ao_pbe(1,1,istate),size(pot_sr_grad_xc_beta_ao_pbe,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_d_vxc_beta_pbe_w(1,1,istate),size(aos_d_vxc_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) diff --git a/src/functionals/sr_pbe.irp.f b/src/functionals/sr_pbe.irp.f index f6043479..af202cfb 100644 --- a/src/functionals/sr_pbe.irp.f +++ b/src/functionals/sr_pbe.irp.f @@ -188,24 +188,24 @@ END_PROVIDER 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_w(1,1,istate),size(aos_sr_vc_alpha_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_w(1,1,istate),size(aos_sr_vc_beta_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_w(1,1,istate),size(aos_sr_vx_alpha_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_w(1,1,istate),size(aos_sr_vx_beta_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(1,1,istate), size(pot_sr_scal_x_beta_ao_pbe,1)) enddo @@ -231,24 +231,24 @@ END_PROVIDER 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_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, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_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, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_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, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(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_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, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + 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(1,1,istate),size(pot_sr_grad_x_beta_ao_pbe,1)) enddo @@ -335,14 +335,14 @@ END_PROVIDER 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_sr_vxc_alpha_pbe_w(1,1,istate),size(aos_sr_vxc_alpha_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vxc_alpha_pbe_w(1,1,istate),size(aos_sr_vxc_alpha_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & pot_sr_scal_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_scal_xc_alpha_ao_pbe,1)) ! exchange - correlation beta - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_sr_vxc_beta_pbe_w(1,1,istate),size(aos_sr_vxc_beta_pbe_w,1), & - aos_in_r_array,size(aos_in_r_array,1),1.d0, & + call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_sr_vxc_beta_pbe_w(1,1,istate),size(aos_sr_vxc_beta_pbe_w,1), & + aos_in_r_array,size(aos_in_r_array,1),1.d0, & pot_sr_scal_xc_beta_ao_pbe(1,1,istate),size(pot_sr_scal_xc_beta_ao_pbe,1)) enddo call wall_time(wall_2) @@ -363,14 +363,14 @@ END_PROVIDER 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, & - aos_dsr_vxc_alpha_pbe_w(1,1,istate),size(aos_dsr_vxc_alpha_pbe_w,1), & - aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vxc_alpha_pbe_w(1,1,istate),size(aos_dsr_vxc_alpha_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & pot_sr_grad_xc_alpha_ao_pbe(1,1,istate),size(pot_sr_grad_xc_alpha_ao_pbe,1)) ! exchange - correlation beta - call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vxc_beta_pbe_w(1,1,istate),size(aos_dsr_vxc_beta_pbe_w,1), & - aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dsr_vxc_beta_pbe_w(1,1,istate),size(aos_dsr_vxc_beta_pbe_w,1), & + aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, & pot_sr_grad_xc_beta_ao_pbe(1,1,istate),size(pot_sr_grad_xc_beta_ao_pbe,1)) enddo