! --- subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct) implicit none double precision, intent(in) :: alpha, r1(3), r2(3) double precision, intent(out) :: fct, grad1_fct(3) double precision :: dist, tmp1, tmp2 dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(3) - r2(3)) * (r1(3) - r2(3)) ) if(dist .ge. 1d-10) then tmp1 = 1.d0 / (1.d0 + alpha * dist) fct = alpha * dist * tmp1 tmp2 = alpha * tmp1 * tmp1 / dist grad1_fct(1) = tmp2 * (r1(1) - r2(1)) grad1_fct(2) = tmp2 * (r1(2) - r2(2)) grad1_fct(3) = tmp2 * (r1(3) - r2(3)) else grad1_fct(1) = 0.d0 grad1_fct(2) = 0.d0 grad1_fct(3) = 0.d0 fct = 0.d0 endif return end ! ---