From 025ecdf40530f9583cf7c87f8b3c567c07f96186 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 11 Feb 2019 19:38:31 +0100 Subject: [PATCH] trying to improve sr PBE --- src/dft_utils_one_e/pot_ao_pbe.irp.f | 143 +++++++--- src/dft_utils_one_e/pot_ao_pbe_new.irp.f | 185 ------------ src/dft_utils_one_e/sr_pot_ao_pbe.irp.f | 264 ++++++++++-------- .../sr_pot_ao_pbe_smashed.irp.f | 145 ++++++++++ src/ezfio_files/NEED | 1 + 5 files changed, 389 insertions(+), 349 deletions(-) delete mode 100644 src/dft_utils_one_e/pot_ao_pbe_new.irp.f create mode 100644 src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f 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 41481838..f62873ee 100644 --- a/src/dft_utils_one_e/pot_ao_pbe.irp.f +++ b/src/dft_utils_one_e/pot_ao_pbe.irp.f @@ -2,14 +2,10 @@ &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_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] +&BEGIN_PROVIDER[double precision, aos_dvx_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) @@ -68,17 +64,12 @@ aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i) aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i) enddo - do m = 1,3 - do j = 1, ao_num - aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i) - aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i) - aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i) - aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i) - - grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + do j = 1, ao_num + do m = 1,3 + aos_dvc_alpha_PBE_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dvc_beta_PBE_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dvx_alpha_PBE_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) + aos_dvx_beta_PBE_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) enddo enddo enddo @@ -87,46 +78,110 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE,(ao_num,ao_num,N_states)] - implicit none + 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 + integer :: istate BEGIN_DOC - ! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis + ! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential END_DOC - integer :: istate, m + 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) - potential_c_alpha_ao_PBE = 0.d0 - potential_x_alpha_ao_PBE = 0.d0 - potential_c_beta_ao_PBE = 0.d0 - potential_x_beta_ao_PBE = 0.d0 do istate = 1, N_states ! correlation alpha - 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,potential_c_alpha_ao_PBE(1,1,istate),size(potential_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_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,potential_c_beta_ao_PBE(1,1,istate),size(potential_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_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,potential_x_alpha_ao_PBE(1,1,istate),size(potential_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_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,potential_x_beta_ao_PBE(1,1,istate), size(potential_x_beta_ao_PBE,1)) - do m= 1,3 + 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) + +END_PROVIDER + + + 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 + END_DOC + integer :: istate + double precision :: wall_1,wall_2 + call wall_time(wall_1) + 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','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_alpha_PBE_w(1,1,m,istate),size(aos_dvc_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvc_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_alpha_ao_PBE(1,1,istate),size(potential_c_alpha_ao_PBE,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvc_alpha_PBE_w(1,1,istate),size(aos_dvc_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','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvc_beta_PBE_w(1,1,m,istate),size(aos_dvc_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvc_beta_PBE_w(1,1,m,istate),size(grad_aos_dvc_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_c_beta_ao_PBE(1,1,istate),size(potential_c_beta_ao_PBE,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvc_beta_PBE_w(1,1,istate),size(aos_dvc_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','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_alpha_PBE_w(1,1,m,istate),size(aos_dvx_alpha_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dvx_alpha_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_alpha_ao_PBE(1,1,istate),size(potential_x_alpha_ao_PBE,1)) + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvx_alpha_PBE_w(1,1,istate),size(aos_dvx_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','T',ao_num,ao_num,n_points_final_grid,1.d0,aos_dvx_beta_PBE_w(1,1,m,istate),size(aos_dvx_beta_PBE_w,1),aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0,grad_aos_dvx_beta_PBE_w(1,1,m,istate),size(grad_aos_dvx_beta_PBE_w,1),aos_in_r_array,size(aos_in_r_array,1),1.d0,potential_x_beta_ao_PBE(1,1,istate),size(potential_x_beta_ao_PBE,1)) - enddo + call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, & + aos_dvx_beta_PBE_w(1,1,istate),size(aos_dvx_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) END_PROVIDER + + BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_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 + END_DOC + integer :: i,j,istate + do istate = 1, n_states + do i = 1, ao_num + do j = 1, ao_num + 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_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 + +END_PROVIDER diff --git a/src/dft_utils_one_e/pot_ao_pbe_new.irp.f b/src/dft_utils_one_e/pot_ao_pbe_new.irp.f deleted file mode 100644 index f77fd45d..00000000 --- a/src/dft_utils_one_e/pot_ao_pbe_new.irp.f +++ /dev/null @@ -1,185 +0,0 @@ - BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)] -&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)] - implicit none - BEGIN_DOC -! aos_vxc_alpha_PBE_w_new(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)) - 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_vc_alpha_PBE_w_new(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i) - aos_vc_beta_PBE_w_new (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i) - aos_vx_alpha_PBE_w_new(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i) - aos_vx_beta_PBE_w_new (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i) - enddo - do j = 1, ao_num - do m = 1,3 - aos_dvc_alpha_PBE_w_new(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dvc_beta_PBE_w_new (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dvx_alpha_PBE_w_new(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i) - aos_dvx_beta_PBE_w_new (j,i,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_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 - integer :: istate - 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_vc_alpha_PBE_w_new(1,1,istate),size(aos_vc_alpha_PBE_w_new,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_vc_beta_PBE_w_new(1,1,istate),size(aos_vc_beta_PBE_w_new,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_vx_alpha_PBE_w_new(1,1,istate),size(aos_vx_alpha_PBE_w_new,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_vx_beta_PBE_w_new(1,1,istate),size(aos_vx_beta_PBE_w_new,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) - -END_PROVIDER - - - 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 - ! exchange/correlation alpha/beta pot_grads with the short range PBE functional on the AO basis - END_DOC - integer :: istate - double precision :: wall_1,wall_2 - call wall_time(wall_1) - 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_dvc_alpha_PBE_w_new(1,1,istate),size(aos_dvc_alpha_PBE_w_new,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_dvc_beta_PBE_w_new(1,1,istate),size(aos_dvc_beta_PBE_w_new,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_dvc_alpha_PBE_w_new(1,1,istate),size(aos_dvc_alpha_PBE_w_new,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_dvc_beta_PBE_w_new(1,1,istate),size(aos_dvc_beta_PBE_w_new,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) - -END_PROVIDER - - BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)] - implicit none - integer :: i,j,istate - do istate = 1, n_states - do i = 1, ao_num - do j = 1, ao_num - potential_x_alpha_ao_PBE_new(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_c_alpha_ao_PBE_new(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_x_beta_ao_PBE_new(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_beta_ao_PBE_new(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 - -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 5d540794..2a388cf4 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 @@ -1,29 +1,25 @@ - BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)] - &BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)] - &BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)] - &BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)] - &BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)] - &BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,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_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_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 :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:) - double precision, allocatable :: sr_vx_grad_rho_a_2(:), sr_vx_grad_rho_b_2(:), sr_vx_grad_rho_a_b(:), sr_vc_grad_rho_a_2(:), sr_vc_grad_rho_b_2(:), sr_vc_grad_rho_a_b(:) - allocate(sr_vc_rho_a(N_states), sr_vc_rho_b(N_states), sr_vx_rho_a(N_states), sr_vx_rho_b(N_states)) - allocate(sr_vx_grad_rho_a_2(N_states), sr_vx_grad_rho_b_2(N_states), sr_vx_grad_rho_a_b(N_states), sr_vc_grad_rho_a_2(N_states), sr_vc_grad_rho_b_2(N_states), sr_vc_grad_rho_a_b(N_states)) + 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)) @@ -50,114 +46,142 @@ ! 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,sr_vx_rho_a,sr_vx_rho_b,sr_vx_grad_rho_a_2,sr_vx_grad_rho_b_2,sr_vx_grad_rho_a_b, & ! outputs correlation - ec,sr_vc_rho_a,sr_vc_rho_b,sr_vc_grad_rho_a_2,sr_vc_grad_rho_b_2,sr_vc_grad_rho_a_b ) - sr_vx_rho_a(istate) *= weight - sr_vc_rho_a(istate) *= weight - sr_vx_rho_b(istate) *= weight - sr_vc_rho_b(istate) *= weight - do m= 1,3 - contrib_grad_ca(m,istate) = weight * (2.d0 * sr_vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_b(m,istate)) - contrib_grad_xa(m,istate) = weight * (2.d0 * sr_vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_b(m,istate)) - contrib_grad_cb(m,istate) = weight * (2.d0 * sr_vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_a(m,istate)) - contrib_grad_xb(m,istate) = weight * (2.d0 * sr_vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_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) = sr_vc_rho_a(istate) * aos_in_r_array(j,i) - aos_sr_vc_beta_PBE_w (j,i,istate) = sr_vc_rho_b(istate) * aos_in_r_array(j,i) - aos_sr_vx_alpha_PBE_w(j,i,istate) = sr_vx_rho_a(istate) * aos_in_r_array(j,i) - aos_sr_vx_beta_PBE_w (j,i,istate) = sr_vx_rho_b(istate) * aos_in_r_array(j,i) - do m = 1,3 - aos_dsr_vc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i) - aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i) - aos_dsr_vx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i) - aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i) - - grad_aos_dsr_vc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m) - grad_aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m) - grad_aos_dsr_vx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m) - grad_aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m) - enddo + 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_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_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 enddo -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)] + 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 + 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)) + ! 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)) + ! 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)) + ! 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)) + + enddo + call wall_time(wall_2) + +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)] + 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_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_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, & + 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, & + 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, & + 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,(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 alpha/beta potentials with the short range PBE functional on the AO basis - END_DOC - integer :: istate, m - double precision :: wall_1,wall_2 - potential_sr_c_alpha_ao_PBE = 0.d0 - potential_sr_x_alpha_ao_PBE = 0.d0 - potential_sr_c_beta_ao_PBE = 0.d0 - potential_sr_x_beta_ao_PBE = 0.d0 - 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, & - potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_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, & - potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_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, & - potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_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, & - potential_sr_x_beta_ao_PBE(1,1,istate), size(potential_sr_x_beta_ao_PBE,1)) - do m= 1,3 - ! correlation alpha - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vc_alpha_PBE_w,1),& - aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& - potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - grad_aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_alpha_PBE_w,1),& - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1)) - ! correlation beta - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(aos_dsr_vc_beta_PBE_w,1),& - aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& - potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - grad_aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_beta_PBE_w,1),& - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1)) - ! exchange alpha - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vx_alpha_PBE_w,1),& - aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& - potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - grad_aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_alpha_PBE_w,1),& - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1)) - ! exchange beta - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(aos_dsr_vx_beta_PBE_w,1),& - aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,& - potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1)) - call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, & - grad_aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_beta_PBE_w,1),& - aos_in_r_array,size(aos_in_r_array,1),1.d0, & - potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1)) + 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_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(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 -END_PROVIDER +END_PROVIDER 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 new file mode 100644 index 00000000..d646e545 --- /dev/null +++ b/src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f @@ -0,0 +1,145 @@ + 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)] + 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) + 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)) + 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 ) + 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_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) + 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) + enddo + enddo + enddo + enddo + + 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)] + 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 + 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)) + ! 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)) + 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)] + 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_sr_grad_xc_alpha_ao_PBE = 0.d0 + pot_sr_grad_xc_alpha_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)) + ! 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)) + enddo + + call wall_time(wall_2) + +END_PROVIDER + + BEGIN_PROVIDER [double precision, potential_sr_xc_alpha_ao_PBE,(ao_num,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, potential_sr_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_sr_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_sr_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) + enddo + enddo + enddo + +END_PROVIDER diff --git a/src/ezfio_files/NEED b/src/ezfio_files/NEED index 1a6f5980..d06d604c 100644 --- a/src/ezfio_files/NEED +++ b/src/ezfio_files/NEED @@ -1 +1,2 @@ mpi +zmq