mirror of
https://github.com/QuantumPackage/qp2.git
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246 lines
6.6 KiB
Fortran
246 lines
6.6 KiB
Fortran
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! ---
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subroutine get_grad1_u12_for_tc(ipoint, n_grid2, resx, resy, resz, res)
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BEGIN_DOC
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!
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! resx(ipoint) = [grad1 u(r1,r2)]_x1
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! resy(ipoint) = [grad1 u(r1,r2)]_y1
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! resz(ipoint) = [grad1 u(r1,r2)]_z1
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! res (ipoint) = -0.5 [grad1 u(r1,r2)]^2
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!
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! We use:
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! grid for r1
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! extra_grid for r2
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!
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END_DOC
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include 'constants.include.F'
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implicit none
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integer, intent(in) :: ipoint, n_grid2
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double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2), res(n_grid2)
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integer :: jpoint, i_nucl, p, mpA, npA, opA, pp
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integer :: powmax1, powmax, powmax2
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double precision :: r1(3), r2(3)
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double precision :: tmp, tmp1, tmp2, tmp11, tmp22
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double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
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double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
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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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call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
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do jpoint = 1, n_grid2 ! r2
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res(jpoint) = -0.5d0 * (resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint))
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enddo
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return
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end
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! ---
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subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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include 'constants.include.F'
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implicit none
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integer , intent(in) :: n_grid2
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double precision, intent(in) :: r1(3)
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double precision, intent(out) :: gradx(n_grid2)
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double precision, intent(out) :: grady(n_grid2)
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double precision, intent(out) :: gradz(n_grid2)
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integer :: jpoint, i_nucl, p, mpA, npA, opA
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp
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double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
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double precision :: tmp1, tmp2, dist
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integer :: powmax1, powmax, powmax2
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double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
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powmax1 = max(maxval(jBH_m), maxval(jBH_n))
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powmax2 = maxval(jBH_o)
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powmax = max(powmax1, powmax2)
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allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
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do p = 0, powmax
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double_p(p) = dble(p)
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enddo
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f1A_power(-1) = 0.d0
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f2A_power(-1) = 0.d0
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g12_power(-1) = 0.d0
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f1A_power(0) = 1.d0
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f2A_power(0) = 1.d0
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g12_power(0) = 1.d0
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do jpoint = 1, n_grid2 ! 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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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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call jBH_elem_fct_grad_alpha1(r1, r2, g12, grad1_g12)
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! dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
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! + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
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! + (r1(3) - r2(3)) * (r1(3) - r2(3))
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!
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! if(dist .ge. 1d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! g12 = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad1_g12(1) = tmp2 * (r1(1) - r2(1))
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! grad1_g12(2) = tmp2 * (r1(2) - r2(2))
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! grad1_g12(3) = tmp2 * (r1(3) - r2(3))
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!
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! else
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!
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! grad1_g12(1) = 0.d0
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! grad1_g12(2) = 0.d0
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! grad1_g12(3) = 0.d0
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! g12 = 0.d0
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!
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! endif
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!
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do p = 1, powmax2
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g12_power(p) = g12_power(p-1) * g12
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enddo
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do i_nucl = 1, nucl_num
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rn(1) = nucl_coord(i_nucl,1)
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rn(2) = nucl_coord(i_nucl,2)
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rn(3) = nucl_coord(i_nucl,3)
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call jBH_elem_fct_grad_alpha1(r1, rn, f1A, grad1_f1A)
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! dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
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! + (r1(2) - rn(2)) * (r1(2) - rn(2)) &
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! + (r1(3) - rn(3)) * (r1(3) - rn(3))
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! if (dist > 1.d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! f1A = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad1_f1A(1) = tmp2 * (r1(1) - rn(1))
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! grad1_f1A(2) = tmp2 * (r1(2) - rn(2))
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! grad1_f1A(3) = tmp2 * (r1(3) - rn(3))
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!
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! else
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!
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! grad1_f1A(1) = 0.d0
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! grad1_f1A(2) = 0.d0
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! grad1_f1A(3) = 0.d0
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! f1A = 0.d0
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!
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! endif
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call jBH_elem_fct_grad_alpha1(r2, rn, f2A, grad2_f2A)
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! dist = (r2(1) - rn(1)) * (r2(1) - rn(1)) &
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! + (r2(2) - rn(2)) * (r2(2) - rn(2)) &
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! + (r2(3) - rn(3)) * (r2(3) - rn(3))
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!
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! if (dist > 1.d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! f2A = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad2_f2A(1) = tmp2 * (r2(1) - rn(1))
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! grad2_f2A(2) = tmp2 * (r2(2) - rn(2))
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! grad2_f2A(3) = tmp2 * (r2(3) - rn(3))
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!
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! else
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!
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! grad2_f2A(1) = 0.d0
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! grad2_f2A(2) = 0.d0
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! grad2_f2A(3) = 0.d0
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! f2A = 0.d0
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!
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! endif
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! Compute powers of f1A and f2A
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do p = 1, powmax1
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f1A_power(p) = f1A_power(p-1) * f1A
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f2A_power(p) = f2A_power(p-1) * f2A
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enddo
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do p = 1, jBH_size
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mpA = jBH_m(p,i_nucl)
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npA = jBH_n(p,i_nucl)
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opA = jBH_o(p,i_nucl)
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tmp = jBH_c(p,i_nucl)
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! if (dabs(tmp) <= 1.d-10) cycle
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!
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if(mpA .eq. npA) then
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tmp = tmp * 0.5d0
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endif
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tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
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tmp1 = tmp1 * g12_power(opA) * tmp
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tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
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gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
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grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
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gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
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enddo ! p
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enddo ! i_nucl
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enddo ! jpoint
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return
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end
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subroutine jBH_elem_fct_grad_alpha1(r1, r2, fct, grad1_fct)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision, intent(out) :: fct, grad1_fct(3)
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double precision :: dist, tmp1, tmp2
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dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
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+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
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+ (r1(3) - r2(3)) * (r1(3) - r2(3))
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if(dist .ge. 1d-15) then
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dist = dsqrt( dist )
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tmp1 = 1.d0 / (1.d0 + dist)
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fct = dist * tmp1
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tmp2 = tmp1 * tmp1 / dist
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grad1_fct(1) = tmp2 * (r1(1) - r2(1))
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grad1_fct(2) = tmp2 * (r1(2) - r2(2))
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grad1_fct(3) = tmp2 * (r1(3) - r2(3))
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else
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grad1_fct(1) = 0.d0
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grad1_fct(2) = 0.d0
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grad1_fct(3) = 0.d0
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fct = 0.d0
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endif
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return
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end
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! ---
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