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BEGIN_PROVIDER[double precision, energy_x_sr_lda, (N_states) ]




implicit none




BEGIN_DOC




! exchange energy with the short range lda functional




END_DOC




integer :: istate,i,j




double precision :: r(3)




double precision :: mu,weight




double precision :: e_x,vx_a,vx_b




double precision, allocatable :: rhoa(:),rhob(:)




allocate(rhoa(N_states), rhob(N_states))




energy_x_sr_lda = 0.d0




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)

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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)




rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)

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double precision :: mu_local




mu_local = mu_of_r_dft(i)




call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)

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energy_x_sr_lda(istate) += weight * e_x




enddo




enddo








END_PROVIDER








BEGIN_PROVIDER[double precision, energy_c_sr_lda, (N_states) ]




implicit none




BEGIN_DOC




! exchange energy with the short range lda functional




END_DOC




integer :: istate,i,j




double precision :: r(3)




double precision :: mu,weight




double precision :: e_c,vc_a,vc_b




double precision, allocatable :: rhoa(:),rhob(:)




allocate(rhoa(N_states), rhob(N_states))




energy_c_sr_lda = 0.d0




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)

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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)




rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)

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double precision :: mu_local




mu_local = mu_of_r_dft(i)




call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)

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energy_c_sr_lda(istate) += weight * e_c




enddo




enddo








END_PROVIDER












BEGIN_PROVIDER [double precision, potential_x_alpha_ao_sr_lda,(ao_num,ao_num,N_states)]




&BEGIN_PROVIDER [double precision, potential_x_beta_ao_sr_lda,(ao_num,ao_num,N_states)]




implicit none




BEGIN_DOC




! short range exchange alpha/beta potentials with lda functional on the AO basis




END_DOC




! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.








integer :: istate




do istate = 1, N_states




call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vx_alpha_lda_w,size(aos_sr_vx_alpha_lda_w,1),0.d0,&




potential_x_alpha_ao_sr_lda,size(potential_x_alpha_ao_sr_lda,1))








call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vx_beta_lda_w(1,1,istate),size(aos_sr_vx_beta_lda_w,1),0.d0,&




potential_x_beta_ao_sr_lda(1,1,istate),size(potential_x_beta_ao_sr_lda,1))




enddo








END_PROVIDER








BEGIN_PROVIDER [double precision, potential_c_alpha_ao_sr_lda,(ao_num,ao_num,N_states)]




&BEGIN_PROVIDER [double precision, potential_c_beta_ao_sr_lda,(ao_num,ao_num,N_states)]




implicit none




BEGIN_DOC




! short range correlation alpha/beta potentials with lda functional on the AO basis




END_DOC




! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.




integer :: istate




do istate = 1, N_states




call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vc_alpha_lda_w(1,1,istate),size(aos_sr_vc_alpha_lda_w,1),0.d0,&




potential_c_alpha_ao_sr_lda(1,1,istate),size(potential_c_alpha_ao_sr_lda,1))




call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vc_beta_lda_w(1,1,istate),size(aos_sr_vc_beta_lda_w,1),0.d0,&




potential_c_beta_ao_sr_lda(1,1,istate),size(potential_c_beta_ao_sr_lda,1))




enddo








END_PROVIDER








BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_lda_w, (ao_num,n_points_final_grid,N_states)]




&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_lda_w, (ao_num,n_points_final_grid,N_states)]




&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_lda_w, (ao_num,n_points_final_grid,N_states)]




&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_lda_w, (ao_num,n_points_final_grid,N_states)]




implicit none




BEGIN_DOC




! aos_sr_vxc_alpha_lda_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)




END_DOC




integer :: istate,i,j




double precision :: r(3)




double precision :: mu,weight




double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b




double precision, allocatable :: rhoa(:),rhob(:)




allocate(rhoa(N_states), rhob(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)

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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)




rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)

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double precision :: mu_local




mu_local = mu_of_r_dft(i)




call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)




call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)

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do j =1, ao_num




aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight




aos_sr_vc_beta_lda_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight




aos_sr_vx_alpha_lda_w(j,i,istate) = sr_vx_a * aos_in_r_array(j,i)*weight




aos_sr_vx_beta_lda_w(j,i,istate) = sr_vx_b * aos_in_r_array(j,i)*weight




enddo




enddo




enddo








END_PROVIDER












BEGIN_PROVIDER[double precision, aos_sr_vxc_alpha_lda_w, (ao_num,n_points_final_grid,N_states)]




&BEGIN_PROVIDER[double precision, aos_sr_vxc_beta_lda_w, (ao_num,n_points_final_grid,N_states)]




implicit none




BEGIN_DOC




! aos_sr_vxc_alpha_lda_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




double precision :: r(3)




double precision :: mu,weight




double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b




double precision, allocatable :: rhoa(:),rhob(:)




allocate(rhoa(N_states), rhob(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)

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rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)




rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)

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double precision :: mu_local




mu_local = mu_of_r_dft(i)

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call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)




call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)




do j =1, ao_num




aos_sr_vxc_alpha_lda_w(j,i,istate) = (sr_vc_a + sr_vx_a) * aos_in_r_array(j,i)*weight




aos_sr_vxc_beta_lda_w(j,i,istate) = (sr_vc_b + sr_vx_b) * aos_in_r_array(j,i)*weight




enddo




enddo




enddo








END_PROVIDER












BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_sr_lda,(ao_num,ao_num,N_states)]




&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_sr_lda ,(ao_num,ao_num,N_states)]




implicit none




BEGIN_DOC




! short range exchange/correlation alpha/beta potentials with lda functional on the AO basis




END_DOC








integer :: istate




do istate = 1, N_states




call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vxc_alpha_lda_w(1,1,istate),size(aos_sr_vxc_alpha_lda_w,1),0.d0,&




potential_xc_alpha_ao_sr_lda(1,1,istate),size(potential_xc_alpha_ao_sr_lda,1))








call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &




aos_in_r_array,size(aos_in_r_array,1), &




aos_sr_vxc_beta_lda_w(1,1,istate),size(aos_sr_vxc_beta_lda_w,1),0.d0,&




potential_xc_beta_ao_sr_lda(1,1,istate),size(potential_xc_beta_ao_sr_lda,1))




enddo












END_PROVIDER




