2023-09-15 11:30:10 +02:00
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BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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use qmckl
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2023-09-26 18:39:13 +02:00
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use iso_c_binding
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2023-09-15 11:30:10 +02:00
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implicit none
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BEGIN_DOC
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! Context for the QMCKL library
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END_DOC
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integer(qmckl_exit_code) :: rc
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qmckl_ctx_jastrow = qmckl_context_create()
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2023-09-27 16:02:08 +02:00
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rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, 1)
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2023-09-26 18:39:13 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-15 11:30:10 +02:00
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rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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rc = qmckl_set_nucleus_charge(qmckl_ctx_jastrow, nucl_charge, nucl_num*1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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rc = qmckl_set_nucleus_coord(qmckl_ctx_jastrow, 'T', nucl_coord, nucl_num*3_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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rc = qmckl_set_electron_num(qmckl_ctx_jastrow, 1_8, 1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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! Jastrow parameters
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_type_nucl_num(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_num)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_type_nucl_vector(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_vector-1_8, 1_8*nucl_num)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_ctx_jastrow, jast_qmckl_rescale_ee)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_rescale_factor_en(qmckl_ctx_jastrow, jast_qmckl_rescale_en, 1_8*jast_qmckl_type_nucl_num)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_aord_num(qmckl_ctx_jastrow, jast_qmckl_aord_num*1_8)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, jast_qmckl_a_vector, 1_8*size(jast_qmckl_a_vector))
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_bord_num(qmckl_ctx_jastrow, jast_qmckl_bord_num*1_8)
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, jast_qmckl_b_vector, 1_8*size(jast_qmckl_b_vector))
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2023-09-15 11:30:10 +02:00
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-22 16:26:58 +02:00
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rc = qmckl_set_jastrow_champ_cord_num(qmckl_ctx_jastrow, jast_qmckl_cord_num*1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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2023-09-19 15:19:33 +02:00
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if (jast_qmckl_cord_num > 0) then
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rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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endif
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2023-09-15 11:30:10 +02:00
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END_PROVIDER
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2024-05-06 18:21:58 +02:00
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BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! AOS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(ao_num,5,n_points_final_grid))
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rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_ao_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,ao_num
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aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! moS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(mo_num,5,n_points_final_grid))
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rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_mo_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,mo_num
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mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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