mirror of
https://github.com/QuantumPackage/qp2.git
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163 lines
4.7 KiB
Fortran
163 lines
4.7 KiB
Fortran
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BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
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END_DOC
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integer :: i,j
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double precision :: aos_array(ao_num), r(3)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,r,aos_array,j) &
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!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_at_r(r,aos_array)
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do j = 1, ao_num
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aos_in_r_array(j,i) = aos_array(j)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
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implicit none
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BEGIN_DOC
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! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
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END_DOC
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integer :: i,j
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double precision :: aos_array(ao_num), r(3)
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do i = 1, n_points_final_grid
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do j = 1, ao_num
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aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(3,ao_num)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,r,aos_array,aos_grad_array,j,m) &
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!$OMP SHARED(aos_grad_in_r_array,n_points_final_grid,ao_num,final_grid_points)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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do m = 1, 3
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do j = 1, ao_num
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aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (3,ao_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! aos_grad_in_r_array_transp(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(3,ao_num)
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do i = 1, n_points_final_grid
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do m = 1, 3
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do j = 1, ao_num
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aos_grad_in_r_array_transp(m,j,i) = aos_grad_in_r_array(j,i,m)
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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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BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(ao_num,3)
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double precision :: aos_lapl_array(ao_num,3)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,r,aos_array,aos_grad_array,aos_lapl_array,j,m) &
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!$OMP SHARED(aos_lapl_in_r_array,n_points_final_grid,ao_num,final_grid_points)
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do m = 1, 3
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
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do j = 1, ao_num
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aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
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implicit none
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!
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! 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
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!
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! k = 1 : x, k= 2, y, k 3, z
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integer :: i,j,m
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do m = 1, 3
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do i = 1, n_points_final_grid
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do j = 1, ao_num
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aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_in_r_array(j,i,m)
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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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BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
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&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
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implicit none
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BEGIN_DOC
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! aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
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END_DOC
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integer :: i,j,k
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double precision :: aos_array(ao_num), r(3)
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do k = 1, nucl_num
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do i = 1, n_pts_per_atom(k)
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r(1) = final_grid_points_per_atom(1,i,k)
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r(2) = final_grid_points_per_atom(2,i,k)
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r(3) = final_grid_points_per_atom(3,i,k)
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call give_all_aos_at_r(r,aos_array)
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do j = 1, ao_num
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aos_in_r_array_per_atom(j,i,k) = aos_array(j)
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aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
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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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