QuantumPackage/src/dft_utils_in_r/dm_in_r.irp.f

 BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
 implicit none
 integer :: i,j,k,l,m,istate
 double precision :: contrib
 double precision :: r(3)
 double precision :: aos_array(ao_num),mos_array(mo_num)
  do j = 1, nucl_num
   do k = 1, n_points_radial_grid -1
    do l = 1, n_points_integration_angular
     do istate = 1, N_States
      one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0
      one_e_dm_beta_in_r(l,k,j,istate) = 0.d0
     enddo
     r(1) = grid_points_per_atom(1,l,k,j)
     r(2) = grid_points_per_atom(2,l,k,j)
     r(3) = grid_points_per_atom(3,l,k,j)

     double precision :: dm_a(N_states),dm_b(N_states)
     call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
     do istate=1,N_states
      one_e_dm_alpha_in_r(l,k,j,istate) = dm_a(istate)
      one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
     enddo

    enddo
   enddo
  enddo

END_PROVIDER


 BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
 implicit none
 BEGIN_DOC
! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
! one_e_dm_beta_at_r(i,istate) =  n_beta(r_i,istate)
! where r_i is the ith point of the grid and istate is the state number
 END_DOC
 integer :: i,istate
 double precision :: r(3),weight
 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)
 
   elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
   elec_beta_num_grid_becke(istate)  += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
  enddo
 enddo

END_PROVIDER


 BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r,  (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ]
 BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
!
! one_e_grad_2_dm_alpha_at_r(i,istate)      = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
!
! scal_prod_grad_one_e_dm_ab(i,istate)      = grad n_alpha(r_i) . grad n_beta(r_i)
!
! where r_i is the ith point of the grid and istate is the state number
 END_DOC
 implicit none
 integer :: i,j,k,l,m,istate
 double precision :: contrib
 double precision :: r(3)
 double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
 double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
 allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
 allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
 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)

   call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b,  dm_a_grad, dm_b_grad, aos_array, grad_aos_array)

   ! alpha/beta density 
   one_e_dm_and_grad_alpha_in_r(4,i,istate)  =  dm_a(istate)
   one_e_dm_and_grad_beta_in_r(4,i,istate)   =  dm_b(istate)

   ! alpha/beta density gradients 
   one_e_dm_and_grad_alpha_in_r(1,i,istate)  =  dm_a_grad(1,istate)
   one_e_dm_and_grad_alpha_in_r(2,i,istate)  =  dm_a_grad(2,istate)
   one_e_dm_and_grad_alpha_in_r(3,i,istate)  =  dm_a_grad(3,istate)

   one_e_dm_and_grad_beta_in_r(1,i,istate)  =  dm_b_grad(1,istate)
   one_e_dm_and_grad_beta_in_r(2,i,istate)  =  dm_b_grad(2,istate)
   one_e_dm_and_grad_beta_in_r(3,i,istate)  =  dm_b_grad(3,istate)

   ! alpha/beta squared of the gradients 
   one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate)  & 
                                        + dm_a_grad(2,istate) * dm_a_grad(2,istate)  & 
                                        + dm_a_grad(3,istate) * dm_a_grad(3,istate)
   one_e_grad_2_dm_beta_at_r(i,istate)  = dm_b_grad(1,istate) * dm_b_grad(1,istate)  & 
                                        + dm_b_grad(2,istate) * dm_b_grad(2,istate)  & 
                                        + dm_b_grad(3,istate) * dm_b_grad(3,istate)

   ! scalar product between alpha and beta density gradient 
   scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate)  & 
                                        + dm_a_grad(2,istate) * dm_b_grad(2,istate)  & 
                                        + dm_a_grad(3,istate) * dm_b_grad(3,istate)

   ! some stuffs needed for GGA type potentials 
   one_e_stuff_for_pbe(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) & 
                                                 * (dm_a(istate) + dm_b(istate))
   one_e_stuff_for_pbe(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) & 
                                                 * (dm_a(istate) + dm_b(istate))
   one_e_stuff_for_pbe(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) & 
                                                 * (dm_a(istate) + dm_b(istate))
  enddo
 enddo

END_PROVIDER