438 lines
12 KiB
Fortran
438 lines
12 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R| - 1) / |r - R|
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: r(3)
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double precision :: int_mu, int_coulomb
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double precision :: wall0, wall1
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double precision :: NAI_pol_mult_erf_ao
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print*, ' providing v_ij_erf_rk_cst_mu ...'
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provide mu_erf final_grid_points
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call wall_time(wall0)
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v_ij_erf_rk_cst_mu = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint, r, int_mu, int_coulomb) &
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!$OMP SHARED (ao_num, n_points_final_grid, v_ij_erf_rk_cst_mu, final_grid_points, mu_erf)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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int_mu = NAI_pol_mult_erf_ao(i, j, mu_erf, r)
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int_coulomb = NAI_pol_mult_erf_ao(i, j, 1.d+9, r)
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v_ij_erf_rk_cst_mu(j,i,ipoint) = int_mu - int_coulomb
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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v_ij_erf_rk_cst_mu(j,i,ipoint) = v_ij_erf_rk_cst_mu(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print*, ' wall time for v_ij_erf_rk_cst_mu = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_grid, ao_num, ao_num)]
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R| - 1)/|r - R|
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: r(3)
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double precision :: int_mu, int_coulomb
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double precision :: wall0, wall1
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double precision :: NAI_pol_mult_erf_ao
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print *, ' providing v_ij_erf_rk_cst_mu_transp ...'
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provide mu_erf final_grid_points
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,ipoint,r,int_mu,int_coulomb) &
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!$OMP SHARED (ao_num,n_points_final_grid,v_ij_erf_rk_cst_mu_transp,final_grid_points,mu_erf)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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int_mu = NAI_pol_mult_erf_ao(i, j, mu_erf, r)
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int_coulomb = NAI_pol_mult_erf_ao(i, j, 1.d+9, r)
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v_ij_erf_rk_cst_mu_transp(ipoint,j,i) = int_mu - int_coulomb
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do i = 2, ao_num
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do j = 1, i-1
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do ipoint = 1, n_points_final_grid
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v_ij_erf_rk_cst_mu_transp(ipoint,j,i) = v_ij_erf_rk_cst_mu_transp(ipoint,i,j)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: r(3), ints(3), ints_coulomb(3)
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double precision :: wall0, wall1
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print*, ' providing x_v_ij_erf_rk_cst_mu_tmp ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,ipoint,r,ints,ints_coulomb) &
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!$OMP SHARED (ao_num,n_points_final_grid,x_v_ij_erf_rk_cst_mu_tmp,final_grid_points,mu_erf)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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call NAI_pol_x_mult_erf_ao(i, j, mu_erf, r, ints )
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call NAI_pol_x_mult_erf_ao(i, j, 1.d+9 , r, ints_coulomb)
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x_v_ij_erf_rk_cst_mu_tmp(1,j,i,ipoint) = ints(1) - ints_coulomb(1)
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x_v_ij_erf_rk_cst_mu_tmp(2,j,i,ipoint) = ints(2) - ints_coulomb(2)
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x_v_ij_erf_rk_cst_mu_tmp(3,j,i,ipoint) = ints(3) - ints_coulomb(3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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x_v_ij_erf_rk_cst_mu_tmp(1,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
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x_v_ij_erf_rk_cst_mu_tmp(2,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
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x_v_ij_erf_rk_cst_mu_tmp(3,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(3,i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for x_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points_final_grid, 3)]
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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print *, ' providing x_v_ij_erf_rk_cst_mu ...'
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call wall_time(wall0)
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = 1, ao_num
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x_v_ij_erf_rk_cst_mu(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_tmp(1,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_tmp(2,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_tmp(3,j,i,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for x_v_ij_erf_rk_cst_mu = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,3,n_points_final_grid)]
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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print *, ' providing x_v_ij_erf_rk_cst_mu_transp ...'
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call wall_time(wall0)
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = 1, ao_num
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x_v_ij_erf_rk_cst_mu_transp(j,i,1,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(1,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu_transp(j,i,2,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(2,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu_transp(j,i,3,ipoint) = x_v_ij_erf_rk_cst_mu_tmp(3,j,i,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid, ao_num, ao_num, 3)]
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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print *, ' providing x_v_ij_erf_rk_cst_mu_transp_bis ...'
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call wall_time(wall0)
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do i = 1, ao_num
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do j = 1, ao_num
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do ipoint = 1, n_points_final_grid
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x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,j,i,1) = x_v_ij_erf_rk_cst_mu_tmp(1,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,j,i,2) = x_v_ij_erf_rk_cst_mu_tmp(2,j,i,ipoint)
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x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,j,i,3) = x_v_ij_erf_rk_cst_mu_tmp(3,j,i,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_final_grid, ao_num, ao_num)]
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BEGIN_DOC
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! d_dx_v_ij_erf_rk_cst_mu_tmp(m,R,j,i) = int dr phi_j(r)) (erf(mu(R) |r - R|) - 1)/|r - R| d/dx (phi_i(r)
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!
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! with m == 1 -> d/dx , m == 2 -> d/dy , m == 3 -> d/dz
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: r(3), ints(3), ints_coulomb(3)
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double precision :: wall0, wall1
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print *, ' providing d_dx_v_ij_erf_rk_cst_mu_tmp ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,ipoint,r,ints,ints_coulomb) &
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!$OMP SHARED (ao_num,n_points_final_grid,d_dx_v_ij_erf_rk_cst_mu_tmp,final_grid_points,mu_erf)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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call phi_j_erf_mu_r_dxyz_phi(j, i, mu_erf, r, ints)
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call phi_j_erf_mu_r_dxyz_phi(j, i, 1.d+9, r, ints_coulomb)
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d_dx_v_ij_erf_rk_cst_mu_tmp(1,ipoint,j,i) = ints(1) - ints_coulomb(1)
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d_dx_v_ij_erf_rk_cst_mu_tmp(2,ipoint,j,i) = ints(2) - ints_coulomb(2)
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d_dx_v_ij_erf_rk_cst_mu_tmp(3,ipoint,j,i) = ints(3) - ints_coulomb(3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid, ao_num, ao_num, 3)]
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BEGIN_DOC
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!
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! d_dx_v_ij_erf_rk_cst_mu_tmp(j,i,R,m) = int dr phi_j(r)) (erf(mu(R) |r - R|) - 1)/|r - R| d/dx (phi_i(r)
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!
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! with m == 1 -> d/dx , m == 2 -> d/dy , m == 3 -> d/dz
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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print *, ' providing d_dx_v_ij_erf_rk_cst_mu ...'
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call wall_time(wall0)
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do i = 1, ao_num
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do j = 1, ao_num
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do ipoint = 1, n_points_final_grid
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d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,1) = d_dx_v_ij_erf_rk_cst_mu_tmp(1,ipoint,j,i)
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d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,2) = d_dx_v_ij_erf_rk_cst_mu_tmp(2,ipoint,j,i)
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d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,3) = d_dx_v_ij_erf_rk_cst_mu_tmp(3,ipoint,j,i)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_final_grid, ao_num, ao_num)]
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BEGIN_DOC
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!
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! x_d_dx_v_ij_erf_rk_cst_mu_tmp(m,j,i,R) = int dr x phi_j(r)) (erf(mu(R) |r - R|) - 1)/|r - R| d/dx (phi_i(r)
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!
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! with m == 1 -> d/dx , m == 2 -> d/dy , m == 3 -> d/dz
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: r(3), ints(3), ints_coulomb(3)
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double precision :: wall0, wall1
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print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu_tmp ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,ipoint,r,ints,ints_coulomb) &
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!$OMP SHARED (ao_num,n_points_final_grid,x_d_dx_v_ij_erf_rk_cst_mu_tmp,final_grid_points,mu_erf)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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call phi_j_erf_mu_r_xyz_dxyz_phi(j, i, mu_erf, r, ints)
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call phi_j_erf_mu_r_xyz_dxyz_phi(j, i, 1.d+9, r, ints_coulomb)
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x_d_dx_v_ij_erf_rk_cst_mu_tmp(1,ipoint,j,i) = ints(1) - ints_coulomb(1)
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x_d_dx_v_ij_erf_rk_cst_mu_tmp(2,ipoint,j,i) = ints(2) - ints_coulomb(2)
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x_d_dx_v_ij_erf_rk_cst_mu_tmp(3,ipoint,j,i) = ints(3) - ints_coulomb(3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid,ao_num, ao_num,3)]
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BEGIN_DOC
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!
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! x_d_dx_v_ij_erf_rk_cst_mu_tmp(j,i,R,m) = int dr x phi_j(r)) (erf(mu(R) |r - R|) - 1)/|r - R| d/dx (phi_i(r)
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!
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! with m == 1 -> d/dx , m == 2 -> d/dy , m == 3 -> d/dz
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu ...'
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call wall_time(wall0)
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do i = 1, ao_num
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do j = 1, ao_num
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do ipoint = 1, n_points_final_grid
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x_d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,1) = x_d_dx_v_ij_erf_rk_cst_mu_tmp(1,ipoint,j,i)
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x_d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,2) = x_d_dx_v_ij_erf_rk_cst_mu_tmp(2,ipoint,j,i)
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x_d_dx_v_ij_erf_rk_cst_mu(ipoint,j,i,3) = x_d_dx_v_ij_erf_rk_cst_mu_tmp(3,ipoint,j,i)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
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END_PROVIDER
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! ---
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