From 0e530b9ad3819308e7cf08ee769e42106c727d5d Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 11 Feb 2019 18:39:43 +0100 Subject: [PATCH] improved pot pbe --- src/dft_utils_in_r/ao_in_r.irp.f | 53 ++++- .../{pot_ao.irp.f => pot_ao_pbe.irp.f} | 8 +- src/dft_utils_one_e/pot_ao_pbe_new.irp.f | 185 ++++++++++++++++++ .../{sr_pot_ao.irp.f => sr_pot_ao_pbe.irp.f} | 0 src/dft_utils_one_e/utils.irp.f | 4 +- 5 files changed, 240 insertions(+), 10 deletions(-) rename src/dft_utils_one_e/{pot_ao.irp.f => pot_ao_pbe.irp.f} (97%) create mode 100644 src/dft_utils_one_e/pot_ao_pbe_new.irp.f rename src/dft_utils_one_e/{sr_pot_ao.irp.f => sr_pot_ao_pbe.irp.f} (100%) diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f index 8d335382..17892832 100644 --- a/src/dft_utils_in_r/ao_in_r.irp.f +++ b/src/dft_utils_in_r/ao_in_r.irp.f @@ -21,14 +21,10 @@ END_PROVIDER BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)] -&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)] -&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,n_points_final_grid,ao_num)] implicit none BEGIN_DOC ! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point ! - ! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point - ! ! k = 1 : x, k= 2, y, k 3, z END_DOC integer :: i,j,m @@ -42,10 +38,59 @@ do m = 1, 3 do j = 1, ao_num aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j) + enddo + enddo + enddo + + + END_PROVIDER + + + BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)] + implicit none + BEGIN_DOC + ! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: i,j,m + double precision :: aos_array(ao_num), r(3) + double precision :: aos_grad_array(3,ao_num) + 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) + call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + do m = 1, 3 + do j = 1, ao_num aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j) enddo enddo enddo + + END_PROVIDER + + BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,ao_num,n_points_final_grid)] + implicit none + BEGIN_DOC + ! aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point + ! + ! k = 1 : x, k= 2, y, k 3, z + END_DOC + integer :: i,j,m + double precision :: aos_array(ao_num), r(3) + double precision :: aos_grad_array(3,ao_num) + 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) + call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) + do m = 1, 3 + do j = 1, ao_num + aos_grad_in_r_array_transp_xyz(m,j,i) = aos_grad_array(m,j) + enddo + enddo + enddo END_PROVIDER BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)] diff --git a/src/dft_utils_one_e/pot_ao.irp.f b/src/dft_utils_one_e/pot_ao_pbe.irp.f similarity index 97% rename from src/dft_utils_one_e/pot_ao.irp.f rename to src/dft_utils_one_e/pot_ao_pbe.irp.f index 1cd5f536..41481838 100644 --- a/src/dft_utils_one_e/pot_ao.irp.f +++ b/src/dft_utils_one_e/pot_ao_pbe.irp.f @@ -75,10 +75,10 @@ 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(m,j,i) - grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(m,j,i) - grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(m,j,i) - grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(m,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) enddo enddo enddo 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 new file mode 100644 index 00000000..f77fd45d --- /dev/null +++ b/src/dft_utils_one_e/pot_ao_pbe_new.irp.f @@ -0,0 +1,185 @@ + 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.irp.f b/src/dft_utils_one_e/sr_pot_ao_pbe.irp.f similarity index 100% rename from src/dft_utils_one_e/sr_pot_ao.irp.f rename to src/dft_utils_one_e/sr_pot_ao_pbe.irp.f diff --git a/src/dft_utils_one_e/utils.irp.f b/src/dft_utils_one_e/utils.irp.f index f6d87011..1ebd52ef 100644 --- a/src/dft_utils_one_e/utils.irp.f +++ b/src/dft_utils_one_e/utils.irp.f @@ -68,7 +68,7 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho double precision :: mu_local mu_local = 1.d-9 do istate = 1, N_states - if(exchange_functional.EQ."short_range_PBE")then + if(exchange_functional.EQ."PBE")then call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate)) else if(exchange_functional.EQ."None")then ex = 0.d0 @@ -84,7 +84,7 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho endif double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo - if(correlation_functional.EQ."short_range_PBE")then + if(correlation_functional.EQ."PBE")then ! convertion from (alpha,beta) formalism to (closed, open) formalism call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc) call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)