From f618ae125a4492d03af87213bfdbafd7de865091 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 11 Feb 2019 20:30:20 +0100 Subject: [PATCH] fixed potential pbe --- src/dft_one_e/pot_general.irp.f | 17 ++- src/dft_utils_one_e/pot_ao_pbe.irp.f | 8 +- src/dft_utils_one_e/sr_pot_ao_pbe.irp.f | 118 +++++++++--------- .../sr_pot_ao_pbe_smashed.irp.f | 4 + 4 files changed, 84 insertions(+), 63 deletions(-) diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f index 2b9b23a6..8a448d03 100644 --- a/src/dft_one_e/pot_general.irp.f +++ b/src/dft_one_e/pot_general.irp.f @@ -12,8 +12,13 @@ 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 - potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE - potential_x_beta_ao = potential_sr_x_beta_ao_PBE +!!!!!!!!!!!!!!!!!!!!!!!!!! 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 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 @@ -39,8 +44,12 @@ 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 - potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE - potential_c_beta_ao = potential_sr_c_beta_ao_PBE +!!!!!!!!!!!!!!!!!!!!!!!!!! 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 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 diff --git a/src/dft_utils_one_e/pot_ao_pbe.irp.f b/src/dft_utils_one_e/pot_ao_pbe.irp.f index f62873ee..ccbb1713 100644 --- a/src/dft_utils_one_e/pot_ao_pbe.irp.f +++ b/src/dft_utils_one_e/pot_ao_pbe.irp.f @@ -20,11 +20,15 @@ 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_dvc_alpha_PBE_w = 0.d0 + aos_dvc_beta_PBE_w = 0.d0 + aos_dvx_alpha_PBE_w = 0.d0 + aos_dvx_beta_PBE_w = 0.d0 + do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) 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 2a388cf4..079560ab 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_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_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)] 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_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) END_DOC integer :: istate,i,j,m double precision :: r(3) @@ -25,6 +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 do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) @@ -59,17 +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_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) + 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) enddo do j = 1, ao_num do m = 1,3 - 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) + 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) enddo enddo enddo @@ -78,42 +82,42 @@ 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_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)] 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 = 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_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 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_sr_vc_alpha_PBE_new_w(1,1,istate),size(aos_sr_vc_alpha_PBE_new_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_sr_scal_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE_new,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_sr_vc_beta_PBE_new_w(1,1,istate),size(aos_sr_vc_beta_PBE_new_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_sr_scal_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE_new,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_sr_vx_alpha_PBE_new_w(1,1,istate),size(aos_sr_vx_alpha_PBE_new_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_sr_scal_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE_new,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_sr_vx_beta_PBE_new_w(1,1,istate),size(aos_sr_vx_beta_PBE_new_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_sr_scal_x_beta_ao_PBE_new(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE_new,1)) enddo call wall_time(wall_2) @@ -121,10 +125,10 @@ 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_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)] 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 @@ -132,41 +136,41 @@ END_PROVIDER integer :: istate double precision :: wall_1,wall_2 call wall_time(wall_1) - pot_sr_grad_c_alpha_ao_PBE = 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_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 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_dsr_vc_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_new_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_sr_grad_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE_new,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_dsr_vc_beta_PBE_new_w(1,1,istate),size(aos_dsr_vc_beta_PBE_new_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_sr_grad_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE_new,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_dsr_vx_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_new_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_sr_grad_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE_new,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_dsr_vx_beta_PBE_new_w(1,1,istate),size(aos_dsr_vx_beta_PBE_new_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_sr_grad_x_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE_new,1)) enddo call wall_time(wall_2) END_PROVIDER - 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)] + 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)] implicit none BEGIN_DOC ! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional @@ -175,11 +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(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_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_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) + 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) 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 d646e545..6f36a72a 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 @@ -21,6 +21,10 @@ 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_w = 0.d0 + aos_dsr_vc_beta_PBE_w = 0.d0 + do istate = 1, N_states do i = 1, n_points_final_grid r(1) = final_grid_points(1,i)