2024-12-04 15:58:59 +01:00
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! ---
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BEGIN_PROVIDER [double precision, ao_extra_overlap , (ao_extra_num, ao_extra_num)]
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BEGIN_DOC
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! Overlap between atomic basis functions:
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!
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! :math:`\int \chi_i(r) \chi_j(r) dr`
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END_DOC
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implicit none
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integer :: i, j, n, l, dim1, power_A(3), power_B(3)
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta, c
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double precision :: A_center(3), B_center(3)
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ao_extra_overlap = 0.d0
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dim1=100
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!$OMP PARALLEL DO SCHEDULE(GUIDED) &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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!$OMP overlap_x,overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,n,l,c) &
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!$OMP SHARED(extra_nucl_coord,ao_extra_power,ao_extra_prim_num, &
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!$OMP ao_extra_overlap,ao_extra_num,ao_extra_coef_normalized_ordered_transp,ao_extra_nucl, &
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!$OMP ao_extra_expo_ordered_transp,dim1)
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do j=1,ao_extra_num
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A_center(1) = extra_nucl_coord( ao_extra_nucl(j), 1 )
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A_center(2) = extra_nucl_coord( ao_extra_nucl(j), 2 )
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A_center(3) = extra_nucl_coord( ao_extra_nucl(j), 3 )
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power_A(1) = ao_extra_power( j, 1 )
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power_A(2) = ao_extra_power( j, 2 )
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power_A(3) = ao_extra_power( j, 3 )
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do i= 1,ao_extra_num
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B_center(1) = extra_nucl_coord( ao_extra_nucl(i), 1 )
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B_center(2) = extra_nucl_coord( ao_extra_nucl(i), 2 )
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B_center(3) = extra_nucl_coord( ao_extra_nucl(i), 3 )
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power_B(1) = ao_extra_power( i, 1 )
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power_B(2) = ao_extra_power( i, 2 )
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power_B(3) = ao_extra_power( i, 3 )
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do n = 1,ao_extra_prim_num(j)
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alpha = ao_extra_expo_ordered_transp(n,j)
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do l = 1, ao_extra_prim_num(i)
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beta = ao_extra_expo_ordered_transp(l,i)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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c = ao_extra_coef_normalized_ordered_transp(n,j) * ao_extra_coef_normalized_ordered_transp(l,i)
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ao_extra_overlap(i,j) += c * overlap
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if(isnan(ao_extra_overlap(i,j)))then
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print*,'i,j',i,j
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print*,'l,n',l,n
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print*,'c,overlap',c,overlap
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print*,overlap_x,overlap_y,overlap_z
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stop
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, ao_extra_overlap_mixed , (ao_num, ao_extra_num)]
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BEGIN_DOC
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! Overlap between atomic basis functions:
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!
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! <AO_i|AO_j extra basis>
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END_DOC
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implicit none
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integer :: i, j, n, l, dim1, power_A(3), power_B(3)
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta, c
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double precision :: A_center(3), B_center(3)
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ao_extra_overlap_mixed = 0.d0
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dim1=100
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!$OMP PARALLEL DO SCHEDULE(GUIDED) &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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!$OMP overlap_x,overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,n,l,c) &
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!$OMP SHARED(extra_nucl_coord,ao_extra_power,ao_extra_prim_num, &
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!$OMP ao_extra_overlap_mixed,ao_extra_num,ao_extra_coef_normalized_ordered_transp,ao_extra_nucl, &
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!$OMP ao_extra_expo_ordered_transp,dim1, &
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!$OMP nucl_coord,ao_power,ao_prim_num, &
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!$OMP ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
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!$OMP ao_expo_ordered_transp)
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do j=1,ao_extra_num
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A_center(1) = extra_nucl_coord( ao_extra_nucl(j), 1 )
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A_center(2) = extra_nucl_coord( ao_extra_nucl(j), 2 )
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A_center(3) = extra_nucl_coord( ao_extra_nucl(j), 3 )
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power_A(1) = ao_extra_power( j, 1 )
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power_A(2) = ao_extra_power( j, 2 )
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power_A(3) = ao_extra_power( j, 3 )
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do i= 1,ao_num
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B_center(1) = nucl_coord( ao_nucl(i), 1 )
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B_center(2) = nucl_coord( ao_nucl(i), 2 )
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B_center(3) = nucl_coord( ao_nucl(i), 3 )
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power_B(1) = ao_power( i, 1 )
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power_B(2) = ao_power( i, 2 )
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power_B(3) = ao_power( i, 3 )
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do n = 1,ao_extra_prim_num(j)
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alpha = ao_extra_expo_ordered_transp(n,j)
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do l = 1, ao_prim_num(i)
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beta = ao_expo_ordered_transp(l,i)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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c = ao_extra_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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ao_extra_overlap_mixed(i,j) += c * overlap
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if(isnan(ao_extra_overlap_mixed(i,j)))then
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print*,'i,j',i,j
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print*,'l,n',l,n
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print*,'c,overlap',c,overlap
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print*,overlap_x,overlap_y,overlap_z
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stop
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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2024-12-06 14:55:44 +01:00
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subroutine get_ao_mixed_overlap(r_nucl,ao_mixed_overlap)
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implicit none
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BEGIN_DOC
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! returns the overlap integrals between the AOs and the extra_AOs located at r_nucl
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END_DOC
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double precision, intent(in) :: r_nucl(extra_nucl_num,3)
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double precision, intent(out):: ao_mixed_overlap(ao_extra_num,ao_num)
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integer :: j,i,l,n, power_A(3), power_B(3), dim1
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double precision :: A_center(3), B_center(3), alpha, beta
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double precision :: overlap_x,overlap_y,overlap_z,overlap,c
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dim1=100
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ao_mixed_overlap = 0.d0
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!$OMP PARALLEL DO SCHEDULE(GUIDED) &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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!$OMP overlap_x,overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,n,l,c) &
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!$OMP SHARED(r_nucl,ao_extra_power,ao_extra_prim_num, &
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!$OMP ao_mixed_overlap,ao_extra_num,ao_extra_coef_normalized_ordered_transp,ao_extra_nucl, &
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!$OMP ao_extra_expo_ordered_transp,dim1, &
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!$OMP nucl_coord,ao_power,ao_prim_num, &
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!$OMP ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
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!$OMP ao_expo_ordered_transp)
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do i = 1, ao_num
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B_center(1) = nucl_coord( ao_nucl(i), 1 )
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B_center(2) = nucl_coord( ao_nucl(i), 2 )
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B_center(3) = nucl_coord( ao_nucl(i), 3 )
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power_B(1) = ao_power( i, 1 )
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power_B(2) = ao_power( i, 2 )
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power_B(3) = ao_power( i, 3 )
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do l = 1, ao_prim_num(i)
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beta = ao_expo_ordered_transp(l,i)
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do j=1,ao_extra_num
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A_center(1) = r_nucl( ao_extra_nucl(j), 1 )
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A_center(2) = r_nucl( ao_extra_nucl(j), 2 )
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A_center(3) = r_nucl( ao_extra_nucl(j), 3 )
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power_A(1) = ao_extra_power( j, 1 )
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power_A(2) = ao_extra_power( j, 2 )
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power_A(3) = ao_extra_power( j, 3 )
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do n = 1,ao_extra_prim_num(j)
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alpha = ao_extra_expo_ordered_transp(n,j)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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c = ao_extra_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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ao_mixed_overlap(j,i) += c * overlap
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enddo
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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
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