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trying to improve sr PBE
This commit is contained in:
eginer
parent
0e530b9ad3
commit
025ecdf405
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@ -2,14 +2,10 @@
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&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w , (ao_num,n_points_final_grid,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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@ -68,17 +64,12 @@
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aos_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
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aos_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
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enddo
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do m = 1,3
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do j = 1, ao_num
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aos_dvc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
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aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
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aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
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aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
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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)
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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)
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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)
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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)
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do j = 1, ao_num
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do m = 1,3
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aos_dvc_alpha_PBE_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvc_beta_PBE_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvx_alpha_PBE_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvx_beta_PBE_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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enddo
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enddo
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enddo
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@ -87,46 +78,110 @@
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_PROVIDER [double precision, pot_scal_x_alpha_ao_PBE, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_PBE, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_PBE, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_PBE, (ao_num,ao_num,N_states)]
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implicit none
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integer :: istate
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BEGIN_DOC
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! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
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END_DOC
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integer :: istate, m
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pot_scal_c_alpha_ao_PBE = 0.d0
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pot_scal_x_alpha_ao_PBE = 0.d0
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pot_scal_c_beta_ao_PBE = 0.d0
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pot_scal_x_beta_ao_PBE = 0.d0
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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potential_c_alpha_ao_PBE = 0.d0
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potential_x_alpha_ao_PBE = 0.d0
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potential_c_beta_ao_PBE = 0.d0
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potential_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_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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vc_alpha_PBE_w(1,1,istate),size(aos_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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pot_scal_c_alpha_ao_PBE(1,1,istate),size(pot_scal_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_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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vc_beta_PBE_w(1,1,istate),size(aos_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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pot_scal_c_beta_ao_PBE(1,1,istate),size(pot_scal_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_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))
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vx_alpha_PBE_w(1,1,istate),size(aos_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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pot_scal_x_alpha_ao_PBE(1,1,istate),size(pot_scal_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_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))
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do m= 1,3
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vx_beta_PBE_w(1,1,istate),size(aos_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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pot_scal_x_beta_ao_PBE(1,1,istate), size(pot_scal_x_beta_ao_PBE,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pot_grad_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
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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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pot_grad_c_alpha_ao_PBE = 0.d0
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pot_grad_x_alpha_ao_PBE = 0.d0
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pot_grad_c_beta_ao_PBE = 0.d0
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pot_grad_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_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))
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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))
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvc_alpha_PBE_w(1,1,istate),size(aos_dvc_alpha_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_c_alpha_ao_PBE(1,1,istate),size(pot_grad_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_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))
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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))
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvc_beta_PBE_w(1,1,istate),size(aos_dvc_beta_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_c_beta_ao_PBE(1,1,istate),size(pot_grad_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_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))
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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))
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvx_alpha_PBE_w(1,1,istate),size(aos_dvx_alpha_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_x_alpha_ao_PBE(1,1,istate),size(pot_grad_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_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))
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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))
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enddo
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvx_beta_PBE_w(1,1,istate),size(aos_dvx_beta_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_x_beta_ao_PBE(1,1,istate),size(pot_grad_x_beta_ao_PBE,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
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END_DOC
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integer :: i,j,istate
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do istate = 1, n_states
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do i = 1, ao_num
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do j = 1, ao_num
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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)
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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)
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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)
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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)
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -1,185 +0,0 @@
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BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
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implicit none
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BEGIN_DOC
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! 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)
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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 :: 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
|
||||
|
|
@ -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
|
||||
|
|
|
|||
145
src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f
Normal file
145
src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f
Normal file
|
|
@ -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
|
||||
|
|
@ -1 +1,2 @@
|
|||
mpi
|
||||
zmq
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user