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194 lines
6.0 KiB
Fortran
194 lines
6.0 KiB
Fortran
subroutine give_integrals_3_body(i,j,m,k,l,n,integral)
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implicit none
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double precision, intent(out) :: integral
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integer, intent(in) :: i,j,m,k,l,n
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double precision :: weight
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BEGIN_DOC
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! <ijm|L|kln>
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END_DOC
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integer :: ipoint,mm
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integral = 0.d0
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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integral += weight * mos_in_r_array_transp(ipoint,i) * mos_in_r_array_transp(ipoint,k) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,j,l)
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integral += weight * mos_in_r_array_transp(ipoint,j) * mos_in_r_array_transp(ipoint,l) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,i,k)
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integral += weight * mos_in_r_array_transp(ipoint,m) * mos_in_r_array_transp(ipoint,n) * x_W_ij_erf_rk(ipoint,mm,j,l) * x_W_ij_erf_rk(ipoint,mm,i,k)
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enddo
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enddo
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end
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BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: i,j,k,l,ipoint
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do ipoint = 1, n_points_final_grid
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mo_v_ij_erf_rk_cst_mu_naive(:,:,ipoint) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, ao_num
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do l = 1, ao_num
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mo_v_ij_erf_rk_cst_mu_naive(j,i,ipoint) += mo_coef(l,j) * 0.5d0 * v_ij_erf_rk_cst_mu(l,k,ipoint) * mo_coef(k,i)
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enddo
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enddo
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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, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ij_erf_rk_cst_mu)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo(v_ij_erf_rk_cst_mu(1,1,ipoint),size(v_ij_erf_rk_cst_mu,1),mo_v_ij_erf_rk_cst_mu(1,1,ipoint),size(mo_v_ij_erf_rk_cst_mu,1))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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mo_v_ij_erf_rk_cst_mu = mo_v_ij_erf_rk_cst_mu * 0.5d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_final_grid,mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint,i,j
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do i = 1, mo_num
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do j = 1, mo_num
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do ipoint = 1, n_points_final_grid
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mo_v_ij_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ij_erf_rk_cst_mu(j,i,ipoint)
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enddo
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enddo
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enddo
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FREE mo_v_ij_erf_rk_cst_mu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,3,n_points_final_grid)]
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implicit none
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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| on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: i,j,k,l,ipoint,m
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do ipoint = 1, n_points_final_grid
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mo_x_v_ij_erf_rk_cst_mu_naive(:,:,:,ipoint) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, 3
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do k = 1, ao_num
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do l = 1, ao_num
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mo_x_v_ij_erf_rk_cst_mu_naive(j,i,m,ipoint) += mo_coef(l,j) * 0.5d0 * x_v_ij_erf_rk_cst_mu_transp(l,k,m,ipoint) * mo_coef(k,i)
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enddo
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enddo
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enddo
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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, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n_points_final_grid)]
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implicit none
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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)/2|r - R| on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint,m
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,m) &
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!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ij_erf_rk_cst_mu)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do m = 1, 3
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call ao_to_mo(x_v_ij_erf_rk_cst_mu_transp(1,1,m,ipoint),size(x_v_ij_erf_rk_cst_mu_transp,1),mo_x_v_ij_erf_rk_cst_mu(1,1,m,ipoint),size(mo_x_v_ij_erf_rk_cst_mu,1))
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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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mo_x_v_ij_erf_rk_cst_mu = 0.5d0 * mo_x_v_ij_erf_rk_cst_mu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_transp, (n_points_final_grid,3, mo_num, mo_num)]
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implicit none
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integer :: i,j,m,ipoint
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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mo_x_v_ij_erf_rk_cst_mu_transp(ipoint,m,j,i) = mo_x_v_ij_erf_rk_cst_mu(j,i,m,ipoint)
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enddo
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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, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X)
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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include 'constants.include.F'
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integer :: ipoint,m,i,j
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double precision :: xyz,cst
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double precision :: wall0, wall1
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cst = 0.5d0 * inv_sq_pi
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print*,'providing x_W_ij_erf_rk ...'
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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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!$OMP PRIVATE (ipoint,m,i,j,xyz) &
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!$OMP SHARED (x_W_ij_erf_rk,n_points_final_grid,mo_x_v_ij_erf_rk_cst_mu_transp,mo_v_ij_erf_rk_cst_mu_transp,mo_num,final_grid_points)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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xyz = final_grid_points(m,ipoint)
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x_W_ij_erf_rk(ipoint,m,j,i) = mo_x_v_ij_erf_rk_cst_mu_transp(ipoint,m,j,i) - xyz * mo_v_ij_erf_rk_cst_mu_transp(ipoint,j,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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FREE mo_v_ij_erf_rk_cst_mu_transp
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FREE mo_x_v_ij_erf_rk_cst_mu_transp
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call wall_time(wall1)
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print*,'time to provide x_W_ij_erf_rk = ',wall1 - wall0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
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implicit none
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integer :: ipoint
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do ipoint = 1, n_points_final_grid
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sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
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enddo
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END_PROVIDER
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