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https://github.com/LCPQ/quantum_package
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Cleaned dgemm
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c48b0fa6f7
commit
d90e7e33d6
@ -36,24 +36,39 @@
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BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_LDA,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_LDA,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! short range exchange alpha/beta potentials with LDA functional on the |AO| basis
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END_DOC
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! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
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call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
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aos_in_r_array,size(aos_in_r_array,1), &
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aos_sr_vx_alpha_LDA_w,size(aos_sr_vx_alpha_LDA_w,1),0.d0,&
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potential_sr_x_alpha_ao_LDA,size(potential_sr_x_alpha_ao_LDA,1))
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call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
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aos_in_r_array,size(aos_in_r_array,1), &
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aos_sr_vx_beta_LDA_w,size(aos_sr_vx_beta_LDA_w,1),0.d0,&
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potential_sr_x_beta_ao_LDA,size(potential_sr_x_beta_ao_LDA,1))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_LDA,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
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! short range correlation alpha/beta potentials with LDA functional on the |AO| basis
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END_DOC
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integer :: istate
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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do istate = 1, N_states
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vc_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_sr_c_alpha_ao_LDA(1,1,istate),ao_num)
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vc_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_sr_c_beta_ao_LDA(1,1,istate),ao_num)
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vx_alpha_LDA_w(1,1,istate),n_points_final_grid,0.d0,potential_sr_x_alpha_ao_LDA(1,1,istate),ao_num)
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vx_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_sr_x_beta_ao_LDA(1,1,istate),ao_num)
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enddo
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call wall_time(wall_2)
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! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
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call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
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aos_in_r_array,size(aos_in_r_array,1), &
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aos_sr_vc_alpha_LDA_w,size(aos_sr_vc_alpha_LDA_w,1),0.d0,&
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potential_sr_c_alpha_ao_LDA,size(potential_sr_c_alpha_ao_LDA,1))
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call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
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aos_in_r_array,size(aos_in_r_array,1), &
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aos_sr_vc_beta_LDA_w,size(aos_sr_vc_beta_LDA_w,1),0.d0,&
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potential_sr_c_beta_ao_LDA,size(potential_sr_c_beta_ao_LDA,1))
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END_PROVIDER
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END_PROVIDER
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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)]
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&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)]
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@ -69,16 +84,16 @@
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&BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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implicit none
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BEGIN_DOC
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! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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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(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:)
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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(:)
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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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(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:)
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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(:)
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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))
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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))
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@ -152,36 +167,69 @@
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END_DOC
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integer :: istate, m
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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potential_sr_c_alpha_ao_PBE = 0.d0
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potential_sr_x_alpha_ao_PBE = 0.d0
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potential_sr_c_beta_ao_PBE = 0.d0
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potential_sr_x_beta_ao_PBE = 0.d0
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do istate = 1, N_states
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! correlation alpha
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
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! correlation beta
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
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! exchange alpha
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
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! exchange beta
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_x_beta_ao_PBE(1,1,istate), size(potential_sr_x_beta_ao_PBE,1))
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do m= 1,3
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! correlation alpha
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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))
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vc_alpha_PBE_w,1),&
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aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0, &
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potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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grad_aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_alpha_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
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! correlation beta
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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))
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(aos_dsr_vc_beta_PBE_w,1),&
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aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0, &
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potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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grad_aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_beta_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
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! exchange alpha
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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))
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vx_alpha_PBE_w,1),&
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aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0, &
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potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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grad_aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_alpha_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
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! exchange beta
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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))
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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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(aos_dsr_vx_beta_PBE_w,1),&
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aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0, &
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potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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grad_aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_beta_PBE_w,1),&
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
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enddo
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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@ -132,7 +132,6 @@ END_PROVIDER
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nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
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nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
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nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
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ASSERT (nucl_dist(ie1,ie2) > 0.d0)
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enddo
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enddo
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END_PROVIDER
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