qp2/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
Initial commit 2019-01-25 11:39:31 +01:00			`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`
			`!`
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison 2019-02-22 19:19:58 +01:00			`! 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`
Initial commit 2019-01-25 11:39:31 +01:00			`! 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`
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison 2019-02-22 19:19:58 +01:00
			`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`
Initial commit 2019-01-25 11:39:31 +01:00			`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`

added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +02:00
			`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`