diff --git a/INSTALL.rst b/INSTALL.rst index ad209815..2232d577 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -86,7 +86,7 @@ The following packages are supported by the :command:`configure` installer: * irpf90 * zeromq * f77zmq ( :math:`\approx` 3 minutes) -* ocaml +* ocaml ( :math:`\approx` 9 minutes) * ezfio * emsl * docopt diff --git a/src/becke_numerical_grid/example.irp.f b/src/becke_numerical_grid/example.irp.f index 92ef6522..d91e1bc9 100644 --- a/src/becke_numerical_grid/example.irp.f +++ b/src/becke_numerical_grid/example.irp.f @@ -39,7 +39,7 @@ subroutine example_becke_numerical_grid double precision :: distance, f_r ! you compute the function to be integrated distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 ) - f_r = dexp(-alpha * distance) + f_r = dexp(-alpha * distance*distance) ! you add the contribution of the grid point to the integral integral_1 += f_r * weight enddo @@ -60,7 +60,7 @@ subroutine example_becke_numerical_grid r(3) = grid_points_per_atom(3,k,j,i) weight = final_weight_at_r(k,j,i) distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 ) - f_r = dexp(-alpha * distance) + f_r = dexp(-alpha * distance*distance) integral_2 += f_r * weight enddo enddo