From 408af98512e93f4bf6a0a05495d1a7be4c6807d4 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 2 Apr 2020 16:24:33 +0200 Subject: [PATCH] renaming in functionals/sr_pbe.irp.f --- src/README.rst | 4 +- src/functionals/sr_pbe.irp.f | 172 +++++++++++++++++------------------ 2 files changed, 88 insertions(+), 88 deletions(-) diff --git a/src/README.rst b/src/README.rst index f4ca0e31..9bfd147f 100644 --- a/src/README.rst +++ b/src/README.rst @@ -22,8 +22,8 @@ The core modules of the QP Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter) -*** How are handled the DFT functionals in QP2 ? -================================================ +*** How to add a new functional in QP2 +====================================== Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script. diff --git a/src/functionals/sr_pbe.irp.f b/src/functionals/sr_pbe.irp.f index af202cfb..674a1ffb 100644 --- a/src/functionals/sr_pbe.irp.f +++ b/src/functionals/sr_pbe.irp.f @@ -62,11 +62,11 @@ END_PROVIDER do istate = 1, n_states do i = 1, ao_num do j = 1, ao_num - potential_x_alpha_ao_sr_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_sr_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_sr_pbe(j,i,istate) = pot_scal_x_alpha_ao_sr_pbe(j,i,istate) + pot_grad_x_alpha_ao_sr_pbe(j,i,istate) + pot_grad_x_alpha_ao_sr_pbe(i,j,istate) + potential_x_beta_ao_sr_pbe(j,i,istate) = pot_scal_x_beta_ao_sr_pbe(j,i,istate) + pot_grad_x_beta_ao_sr_pbe(j,i,istate) + pot_grad_x_beta_ao_sr_pbe(i,j,istate) - potential_c_alpha_ao_sr_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_sr_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_sr_pbe(j,i,istate) = pot_scal_c_alpha_ao_sr_pbe(j,i,istate) + pot_grad_c_alpha_ao_sr_pbe(j,i,istate) + pot_grad_c_alpha_ao_sr_pbe(i,j,istate) + potential_c_beta_ao_sr_pbe(j,i,istate) = pot_scal_c_beta_ao_sr_pbe(j,i,istate) + pot_grad_c_beta_ao_sr_pbe(j,i,istate) + pot_grad_c_beta_ao_sr_pbe(i,j,istate) enddo enddo enddo @@ -83,8 +83,8 @@ END_PROVIDER do istate = 1, n_states do i = 1, ao_num do j = 1, ao_num - potential_xc_alpha_ao_sr_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_sr_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_sr_pbe(j,i,istate) = pot_scal_xc_alpha_ao_sr_pbe(j,i,istate) + pot_grad_xc_alpha_ao_sr_pbe(j,i,istate) + pot_grad_xc_alpha_ao_sr_pbe(i,j,istate) + potential_xc_beta_ao_sr_pbe(j,i,istate) = pot_scal_xc_beta_ao_sr_pbe(j,i,istate) + pot_grad_xc_beta_ao_sr_pbe(j,i,istate) + pot_grad_xc_beta_ao_sr_pbe(i,j,istate) enddo enddo enddo @@ -93,19 +93,19 @@ 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_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vx_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vx_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vx_beta_sr_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_sr_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 @@ -114,10 +114,10 @@ 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_sr_pbe_w= 0.d0 + aos_d_vc_beta_sr_pbe_w = 0.d0 + aos_d_vx_alpha_sr_pbe_w= 0.d0 + aos_d_vx_beta_sr_pbe_w = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid weight = final_weight_at_r_vector(i) @@ -150,17 +150,17 @@ 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_sr_pbe_w(j,i,istate) = vc_rho_a * aos_in_r_array(j,i) + aos_vc_beta_sr_pbe_w (j,i,istate) = vc_rho_b * aos_in_r_array(j,i) + aos_vx_alpha_sr_pbe_w(j,i,istate) = vx_rho_a * aos_in_r_array(j,i) + aos_vx_beta_sr_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_sr_pbe_w(j,i,istate) += contrib_grad_ca(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vc_beta_sr_pbe_w (j,i,istate) += contrib_grad_cb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vx_alpha_sr_pbe_w(j,i,istate) += contrib_grad_xa(m) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_d_vx_beta_sr_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -169,10 +169,10 @@ 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_sr_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_sr_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_sr_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_sr_pbe, (ao_num,ao_num,N_states)] implicit none ! intermediates to compute the sr_pbe potentials ! @@ -180,33 +180,33 @@ 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_sr_pbe = 0.d0 + pot_scal_x_alpha_ao_sr_pbe = 0.d0 + pot_scal_c_beta_ao_sr_pbe = 0.d0 + pot_scal_x_beta_ao_sr_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_vc_alpha_sr_pbe_w(1,1,istate),size(aos_vc_alpha_sr_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)) + pot_scal_c_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_c_alpha_ao_sr_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_vc_beta_sr_pbe_w(1,1,istate),size(aos_vc_beta_sr_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)) + pot_scal_c_beta_ao_sr_pbe(1,1,istate),size(pot_scal_c_beta_ao_sr_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_vx_alpha_sr_pbe_w(1,1,istate),size(aos_vx_alpha_sr_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)) + pot_scal_x_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_x_alpha_ao_sr_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_vx_beta_sr_pbe_w(1,1,istate),size(aos_vx_beta_sr_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)) + pot_scal_x_beta_ao_sr_pbe(1,1,istate), size(pot_scal_x_beta_ao_sr_pbe,1)) enddo call wall_time(wall_2) @@ -214,10 +214,10 @@ 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_sr_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_sr_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_c_beta_ao_sr_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 @@ -225,31 +225,31 @@ 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_sr_pbe = 0.d0 + pot_grad_x_alpha_ao_sr_pbe = 0.d0 + pot_grad_c_beta_ao_sr_pbe = 0.d0 + pot_grad_x_beta_ao_sr_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_d_vc_alpha_sr_pbe_w(1,1,istate),size(aos_d_vc_alpha_sr_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)) + pot_grad_c_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_c_alpha_ao_sr_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_d_vc_beta_sr_pbe_w(1,1,istate),size(aos_d_vc_beta_sr_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)) + pot_grad_c_beta_ao_sr_pbe(1,1,istate),size(pot_grad_c_beta_ao_sr_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_d_vx_alpha_sr_pbe_w(1,1,istate),size(aos_d_vx_alpha_sr_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)) + pot_grad_x_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_x_alpha_ao_sr_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_d_vx_beta_sr_pbe_w(1,1,istate),size(aos_d_vx_beta_sr_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)) + pot_grad_x_beta_ao_sr_pbe(1,1,istate),size(pot_grad_x_beta_ao_sr_pbe,1)) enddo call wall_time(wall_2) @@ -257,13 +257,13 @@ 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_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_vxc_beta_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vxc_alpha_sr_pbe_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_d_vxc_beta_sr_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_sr_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 @@ -273,8 +273,8 @@ END_PROVIDER 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_vxc_alpha_pbe_w = 0.d0 - aos_dsr_vxc_beta_pbe_w = 0.d0 + aos_d_vxc_alpha_sr_pbe_w = 0.d0 + aos_d_vxc_beta_sr_pbe_w = 0.d0 do istate = 1, N_states do i = 1, n_points_final_grid @@ -307,13 +307,13 @@ 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_sr_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i) + aos_vxc_beta_sr_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_sr_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_sr_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 @@ -322,36 +322,36 @@ 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_sr_pbe, (ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_scal_xc_beta_ao_sr_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_sr_pbe = 0.d0 + pot_scal_xc_beta_ao_sr_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_vxc_alpha_sr_pbe_w(1,1,istate),size(aos_vxc_alpha_sr_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)) + pot_scal_xc_alpha_ao_sr_pbe(1,1,istate),size(pot_scal_xc_alpha_ao_sr_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_vxc_beta_sr_pbe_w(1,1,istate),size(aos_vxc_beta_sr_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)) + pot_scal_xc_beta_ao_sr_pbe(1,1,istate),size(pot_scal_xc_beta_ao_sr_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_sr_pbe,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, pot_grad_xc_beta_ao_sr_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 @@ -359,19 +359,19 @@ 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_sr_pbe = 0.d0 + pot_grad_xc_beta_ao_sr_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_d_vxc_alpha_sr_pbe_w(1,1,istate),size(aos_d_vxc_alpha_sr_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)) + pot_grad_xc_alpha_ao_sr_pbe(1,1,istate),size(pot_grad_xc_alpha_ao_sr_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_d_vxc_beta_sr_pbe_w(1,1,istate),size(aos_d_vxc_beta_sr_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)) + pot_grad_xc_beta_ao_sr_pbe(1,1,istate),size(pot_grad_xc_beta_ao_sr_pbe,1)) enddo call wall_time(wall_2)