194 lines
6.4 KiB
Fortran
194 lines
6.4 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, ao_deriv2_x, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_deriv2_y, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_deriv2_z, (ao_num, ao_num) ]
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BEGIN_DOC
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! Second derivative matrix elements in the |AO| basis.
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!
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! .. math::
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!
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! {\tt ao\_deriv2\_x} =
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! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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!
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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_y, overlap_z
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double precision :: overlap_x0, overlap_y0, overlap_z0
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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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double precision :: d_a_2,d_2
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if(use_cosgtos) then
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!print*, 'use_cosgtos for ao_kinetic_integrals ?', use_cosgtos
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do j = 1, ao_num
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do i = 1, ao_num
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ao_deriv2_x(i,j) = ao_deriv2_cosgtos_x(i,j)
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ao_deriv2_y(i,j) = ao_deriv2_cosgtos_y(i,j)
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ao_deriv2_z(i,j) = ao_deriv2_cosgtos_z(i,j)
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enddo
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enddo
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else
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dim1=100
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! -- Dummy call to provide everything
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A_center(:) = 0.d0
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B_center(:) = 1.d0
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alpha = 1.d0
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beta = .1d0
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power_A = 1
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power_B = 0
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1)
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! --
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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_y, overlap_z, overlap, &
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!$OMP alpha, beta, n, l, i,j,c,d_a_2,d_2,deriv_tmp, &
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!$OMP overlap_x0,overlap_y0,overlap_z0) &
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!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
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!$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
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!$OMP ao_expo_ordered_transp,dim1)
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do j=1,ao_num
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A_center(1) = nucl_coord( ao_nucl(j), 1 )
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A_center(2) = nucl_coord( ao_nucl(j), 2 )
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A_center(3) = nucl_coord( ao_nucl(j), 3 )
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power_A(1) = ao_power( j, 1 )
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power_A(2) = ao_power( j, 2 )
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power_A(3) = ao_power( j, 3 )
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do i= 1,ao_num
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ao_deriv2_x(i,j)= 0.d0
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ao_deriv2_y(i,j)= 0.d0
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ao_deriv2_z(i,j)= 0.d0
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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_prim_num(j)
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alpha = ao_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_x0,overlap_y0,overlap_z0,overlap,dim1)
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c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
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power_A(1) = power_A(1)-2
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if (power_A(1)>-1) then
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_a_2,overlap_y,overlap_z,overlap,dim1)
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else
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d_a_2 = 0.d0
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endif
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power_A(1) = power_A(1)+4
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_2,overlap_y,overlap_z,overlap,dim1)
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power_A(1) = power_A(1)-2
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double precision :: deriv_tmp
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deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 &
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+power_A(1) * (power_A(1)-1.d0) * d_a_2 &
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+4.d0 * alpha * alpha * d_2 )*overlap_y0*overlap_z0
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ao_deriv2_x(i,j) += c*deriv_tmp
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power_A(2) = power_A(2)-2
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if (power_A(2)>-1) then
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1)
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else
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d_a_2 = 0.d0
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endif
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power_A(2) = power_A(2)+4
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_2,overlap_z,overlap,dim1)
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power_A(2) = power_A(2)-2
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deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(2) +1.d0 ) * overlap_y0 &
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+power_A(2) * (power_A(2)-1.d0) * d_a_2 &
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+4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_z0
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ao_deriv2_y(i,j) += c*deriv_tmp
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power_A(3) = power_A(3)-2
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if (power_A(3)>-1) then
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_a_2,overlap,dim1)
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else
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d_a_2 = 0.d0
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endif
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power_A(3) = power_A(3)+4
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,overlap_z,d_2,overlap,dim1)
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power_A(3) = power_A(3)-2
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deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(3) +1.d0 ) * overlap_z0 &
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+power_A(3) * (power_A(3)-1.d0) * d_a_2 &
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+4.d0 * alpha * alpha * d_2 )*overlap_x0*overlap_y0
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ao_deriv2_z(i,j) += c*deriv_tmp
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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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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! Kinetic energy integrals in the |AO| basis.
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!
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! $\langle \chi_i |\hat{T}| \chi_j \rangle$
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!
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END_DOC
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integer :: i,j,k,l
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if (read_ao_integrals_kinetic) then
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call ezfio_get_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals)
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print *, 'AO kinetic integrals read from disk'
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else
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PRIVATE(i,j) &
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!$OMP SHARED(ao_num, ao_kinetic_integrals,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
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do j = 1, ao_num
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do i = 1, ao_num
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ao_kinetic_integrals(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
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enddo
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enddo
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!$OMP END PARALLEL DO
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endif
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if (write_ao_integrals_kinetic) then
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals)
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print *, 'AO kinetic integrals written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, ao_kinetic_integrals_imag, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! Kinetic energy integrals in the |AO| basis.
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!
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! $\langle \chi_i |\hat{T}| \chi_j \rangle$
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!
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END_DOC
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integer :: i,j,k,l
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if (read_ao_integrals_kinetic) then
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call ezfio_get_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals_imag)
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print *, 'AO kinetic integrals read from disk'
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else
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print *, irp_here, ': Not yet implemented'
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endif
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if (write_ao_integrals_kinetic) then
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals_imag)
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print *, 'AO kinetic integrals written to disk'
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endif
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END_PROVIDER
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