QuantumPackage/src/dft_utils_in_r/ao_in_r.irp.f

 BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
 implicit none
 BEGIN_DOC
 ! aos_in_r_array(i,j)        = value of the ith ao on the jth grid point
 !
 ! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
 END_DOC
 integer :: i,j
 double precision :: aos_array(ao_num), r(3)
 do i = 1, n_points_final_grid
  r(1) = final_grid_points(1,i)
  r(2) = final_grid_points(2,i)
  r(3) = final_grid_points(3,i)
  call give_all_aos_at_r(r,aos_array)
  do j = 1, ao_num
   aos_in_r_array(j,i) = aos_array(j)
   aos_in_r_array_transp(i,j) = aos_array(j)
  enddo
 enddo
 END_PROVIDER

 BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
 implicit none
 BEGIN_DOC
 ! aos_grad_in_r_array(i,j,k)          = value of the kth component of the gradient of ith ao on the jth grid point
 !
 ! k = 1 : x, k= 2, y, k  3, z
 END_DOC
 integer :: i,j,m
 double precision :: aos_array(ao_num), r(3)
 double precision :: aos_grad_array(3,ao_num)
 do i = 1, n_points_final_grid
  r(1) = final_grid_points(1,i)
  r(2) = final_grid_points(2,i)
  r(3) = final_grid_points(3,i)
  call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
  do m = 1, 3
   do j = 1, ao_num
    aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j)
   enddo
  enddo
 enddo


 END_PROVIDER 


 BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
 implicit none
 BEGIN_DOC
 ! aos_grad_in_r_array_transp(i,j,k)   = value of the kth component of the gradient of jth ao on the ith grid point
 !
 ! k = 1 : x, k= 2, y, k  3, z
 END_DOC
 integer :: i,j,m
 double precision :: aos_array(ao_num), r(3)
 double precision :: aos_grad_array(3,ao_num)
 do i = 1, n_points_final_grid
  r(1) = final_grid_points(1,i)
  r(2) = final_grid_points(2,i)
  r(3) = final_grid_points(3,i)
  call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
  do m = 1, 3
   do j = 1, ao_num
    aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j)
   enddo
  enddo
 enddo

 END_PROVIDER 

 BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,ao_num,n_points_final_grid)]
 implicit none
 BEGIN_DOC
 ! aos_grad_in_r_array_transp_xyz(k,i,j)   = value of the kth component of the gradient of jth ao on the ith grid point
 !
 ! k = 1 : x, k= 2, y, k  3, z
 END_DOC
 integer :: i,j,m
 double precision :: aos_array(ao_num), r(3)
 double precision :: aos_grad_array(3,ao_num)
 do i = 1, n_points_final_grid
  r(1) = final_grid_points(1,i)
  r(2) = final_grid_points(2,i)
  r(3) = final_grid_points(3,i)
  call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
  do m = 1, 3
   do j = 1, ao_num
    aos_grad_in_r_array_transp_xyz(m,j,i) = aos_grad_array(m,j)
   enddo
  enddo
 enddo
 END_PROVIDER

 BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]
&BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
 implicit none
 BEGIN_DOC
 ! aos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith ao on the jth grid point
 !
 ! aos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth ao on the ith grid point
 !
 ! k = 1 : x, k= 2, y, k  3, z
 END_DOC
 integer :: i,j,m
 double precision :: aos_array(ao_num), r(3)
 double precision :: aos_grad_array(ao_num,3)
 double precision :: aos_lapl_array(ao_num,3)
 do m = 1, 3
  do i = 1, n_points_final_grid
   r(1) = final_grid_points(1,i)
   r(2) = final_grid_points(2,i)
   r(3) = final_grid_points(3,i)
   call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
   do j = 1, ao_num
    aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m)
    aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_array(j,m)
   enddo
  enddo
 enddo
 END_PROVIDER


 BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
 implicit none
 BEGIN_DOC
 ! aos_in_r_array_per_atom(i,j,k)        = value of the ith ao on the jth grid point attached on the kth atom 
 END_DOC
 integer :: i,j,k
 double precision :: aos_array(ao_num), r(3)
 do k = 1, nucl_num
  do i = 1, n_pts_per_atom(k)
   r(1) = final_grid_points_per_atom(1,i,k)
   r(2) = final_grid_points_per_atom(2,i,k)
   r(3) = final_grid_points_per_atom(3,i,k)
   call give_all_aos_at_r(r,aos_array)
   do j = 1, ao_num
    aos_in_r_array_per_atom(j,i,k) = aos_array(j)
    aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
   enddo
  enddo
 enddo
 END_PROVIDER