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Fix example in Fortran API #107

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Oct 23, 2024
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Fix example in Fortran API #107

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12 changes: 7 additions & 5 deletions doc/api/fortran.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -125,9 +125,11 @@ An example for performing a calculation with DFT-D3(BJ)-ATM is shown below
.. code-block:: fortran

subroutine calc_dftd3(mol, method, energy, gradient, sigma, error)
use mctc_env
use mctc_io
use dftd3
use mctc_env, only : wp, error_type
use mctc_io, only : structure_type
use dftd3, only : d3_model, d3_param, rational_damping_param, &
& get_rational_damping, new_rational_damping, new_d3_model, &
& get_dispersion, realspace_cutoff
type(structure_type), intent(in) :: mol
character(len=*), intent(in) :: method
real(wp), intent(out) :: energy
Expand All @@ -136,11 +138,11 @@ An example for performing a calculation with DFT-D3(BJ)-ATM is shown below
type(error_type), allocatable, intent(out) :: error
type(d3_model) :: disp
type(d3_param) :: inp
class(damping_param), allocatable :: param
type(rational_damping_param) :: param

call get_rational_damping(inp, method, error, s9=1.0_wp)
if (allocated(error)) return
call new_rational_damping(param, inp, mol)
call new_rational_damping(param, inp)

call new_d3_model(disp, mol)

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