mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-14 16:45:18 +02:00
244 lines
7.7 KiB
Fortran
244 lines
7.7 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, grad1_u12_num, (n_points_extra_final_grid, n_points_final_grid, 3)]
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&BEGIN_PROVIDER [ double precision, grad1_u12_squared_num, (n_points_extra_final_grid, n_points_final_grid)]
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BEGIN_DOC
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!
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! grad_1 u(r1,r2)
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!
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! this will be integrated numerically over r2:
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! we use grid for r1 and extra_grid for r2
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!
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! for 99 < j1b_type < 199
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!
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! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
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! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
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!
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END_DOC
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implicit none
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: v1b_r1, v1b_r2, u2b_r12
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double precision :: grad1_v1b(3), grad1_u2b(3)
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double precision :: dx, dy, dz
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double precision :: time0, time1
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double precision, external :: j12_mu, j1b_nucl
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PROVIDE j1b_type
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PROVIDE final_grid_points_extra
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print*, ' providing grad1_u12_num & grad1_u12_squared_num ...'
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call wall_time(time0)
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grad1_u12_num = 0.d0
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grad1_u12_squared_num = 0.d0
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if( (j1b_type .eq. 100) .or. &
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(j1b_type .ge. 200) .and. (j1b_type .lt. 300) ) then
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, final_grid_points, &
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!$OMP final_grid_points_extra, grad1_u12_num, grad1_u12_squared_num)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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call grad1_j12_mu(r2, r1, grad1_u2b)
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dx = grad1_u2b(1)
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dy = grad1_u2b(2)
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dz = grad1_u2b(3)
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grad1_u12_num(jpoint,ipoint,1) = dx
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grad1_u12_num(jpoint,ipoint,2) = dy
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grad1_u12_num(jpoint,ipoint,3) = dz
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grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
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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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elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
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PROVIDE final_grid_points
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, final_grid_points, &
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!$OMP final_grid_points_extra, grad1_u12_num, grad1_u12_squared_num)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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v1b_r1 = j1b_nucl(r1)
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call grad1_j1b_nucl(r1, grad1_v1b)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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v1b_r2 = j1b_nucl(r2)
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u2b_r12 = j12_mu(r1, r2)
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call grad1_j12_mu(r2, r1, grad1_u2b)
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dx = (grad1_u2b(1) * v1b_r1 + u2b_r12 * grad1_v1b(1)) * v1b_r2
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dy = (grad1_u2b(2) * v1b_r1 + u2b_r12 * grad1_v1b(2)) * v1b_r2
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dz = (grad1_u2b(3) * v1b_r1 + u2b_r12 * grad1_v1b(3)) * v1b_r2
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grad1_u12_num(jpoint,ipoint,1) = dx
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grad1_u12_num(jpoint,ipoint,2) = dy
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grad1_u12_num(jpoint,ipoint,3) = dz
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grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
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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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elseif (j1b_type .eq. 1000) then
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double precision :: f
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f = 1.d0 / dble(elec_num - 1)
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integer*8 :: n_points, n_points_max, k
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integer :: ipoint_block, ipoint_end
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n_points_max = n_points_extra_final_grid * n_points_final_grid
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n_points = 100_8*n_points_extra_final_grid
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double precision, allocatable :: rij(:,:,:)
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allocate( rij(3, 2, n_points) )
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use qmckl
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integer(qmckl_exit_code) :: rc
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double precision, allocatable :: gl(:,:,:)
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allocate( gl(2,4,n_points) )
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do ipoint_block = 1, n_points_final_grid, 100 ! r1
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ipoint_end = min(n_points_final_grid, ipoint_block+100)
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k=0
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do ipoint = ipoint_block, ipoint_end
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do jpoint = 1, n_points_extra_final_grid ! r2
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k=k+1
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rij(1:3, 1, k) = final_grid_points (1:3, ipoint)
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rij(1:3, 2, k) = final_grid_points_extra(1:3, jpoint)
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end do
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enddo
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rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', n_points, rij, n_points*6_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_coord'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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! ---
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! e-e term
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rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, ' qmckl error in fact_ee_gl'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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k=0
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do ipoint = ipoint_block, ipoint_end
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do jpoint = 1, n_points_extra_final_grid ! r2
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k=k+1
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grad1_u12_num(jpoint,ipoint,1) = gl(1,1,k)
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grad1_u12_num(jpoint,ipoint,2) = gl(1,2,k)
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grad1_u12_num(jpoint,ipoint,3) = gl(1,3,k)
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enddo
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enddo
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! ---
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! e-e-n term
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! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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! if (rc /= QMCKL_SUCCESS) then
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! print *, irp_here, 'qmckl error in fact_een_gl'
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! rc = qmckl_check(qmckl_ctx_jastrow, rc)
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! stop -1
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! endif
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!
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! k=0
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! do ipoint = 1, n_points_final_grid ! r1
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! do jpoint = 1, n_points_extra_final_grid ! r2
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! k=k+1
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! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,k)
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! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,k)
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! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,k)
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! enddo
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! enddo
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! ---
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! e-n term
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rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in fact_en_gl'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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k=0
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do ipoint = ipoint_block, ipoint_end ! r1
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do jpoint = 1, n_points_extra_final_grid ! r2
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k = k+1
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grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,k)
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grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,k)
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grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,k)
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dx = grad1_u12_num(jpoint,ipoint,1)
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dy = grad1_u12_num(jpoint,ipoint,2)
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dz = grad1_u12_num(jpoint,ipoint,3)
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grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
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enddo
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enddo
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enddo !ipoint_block
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deallocate(gl, rij)
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else
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print *, ' j1b_type = ', j1b_type, 'not implemented yet'
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stop
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endif
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call wall_time(time1)
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print*, ' Wall time for grad1_u12_num & grad1_u12_squared_num (min) =', (time1-time0)/60.d0
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END_PROVIDER
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! ---
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