fixed bug in laplacians

src/dft_utils_in_r/ao_in_r.irp.f

@@ -121,42 +121,3 @@
  END_PROVIDER
 
 
- BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
- implicit none
- !
- ! 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
- integer :: i,j,m
- do m = 1, 3
-  do i = 1, n_points_final_grid
-   do j = 1, ao_num
-    aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_in_r_array(j,i,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
-

src/dft_utils_in_r/mo_in_r.irp.f

@@ -115,8 +115,6 @@
  BEGIN_DOC
  ! mos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith mo on the jth grid point
  !
- ! mos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth mo on the ith grid point
- !
  ! k = 1 : x, k= 2, y, k  3, z
  END_DOC
  integer :: m
@@ -126,3 +124,22 @@
  enddo
  END_PROVIDER
 
+
+ BEGIN_PROVIDER[double precision, mos_lapl_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+ ! mos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplient of jth mo on the ith grid point
+ !
+ ! k = 1 : x, k= 2, y, k  3, z
+ END_DOC
+ integer :: m
+ integer  :: i,j
+ mos_lapl_in_r_array_tranp = 0.d0
+ do i = 1, n_points_final_grid
+  do j = 1, mo_num
+   do m = 1, 3
+     mos_lapl_in_r_array_tranp(m,j,i) = mos_lapl_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER

src/mo_basis/mos_in_r.irp.f

@@ -33,9 +33,9 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
  implicit none
  double precision, intent(in) :: r(3)
  double precision, intent(out) :: mos_array(mo_num)
- double precision, intent(out) :: mos_grad_array(mo_num,3),mos_lapl_array(mo_num,3)
+ double precision, intent(out) :: mos_grad_array(3,mo_num),mos_lapl_array(3,mo_num)
  integer :: i,j,k
- double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3)
+ double precision :: aos_array(ao_num),aos_grad_array(3,ao_num),aos_lapl_array(3,ao_num)
  call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
  mos_array      = 0.d0
  mos_grad_array = 0.d0
@@ -43,12 +43,12 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
  do j = 1, mo_num
   do k=1, ao_num
    mos_array(j)        += mo_coef(k,j) * aos_array(k)
-   mos_grad_array(j,1) += mo_coef(k,j) * aos_grad_array(k,1)
-   mos_grad_array(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
-   mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
-   mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
-   mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
-   mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
+   mos_grad_array(1,j) += mo_coef(k,j) * aos_grad_array(1,k)
+   mos_grad_array(2,j) += mo_coef(k,j) * aos_grad_array(2,k)
+   mos_grad_array(3,j) += mo_coef(k,j) * aos_grad_array(3,k)
+   mos_lapl_array(1,j) += mo_coef(k,j) * aos_lapl_array(1,k)
+   mos_lapl_array(2,j) += mo_coef(k,j) * aos_lapl_array(2,k)
+   mos_lapl_array(3,j) += mo_coef(k,j) * aos_lapl_array(3,k)
   enddo
  enddo
 end