Interface

app/driver.f90

@@ -177,7 +177,7 @@ subroutine run_driver(config, error)
    end if
 
    if (allocated(param)) then
-      call get_dispersion_atomic(mol, d3, param, realspace_cutoff(), energies,&
+      call get_dispersion(mol, d3, param, realspace_cutoff(), energies, &
          & gradient, sigma)
       energy = sum(energies)
 

src/dftd3.f90

@@ -16,8 +16,7 @@
 
 module dftd3
    use dftd3_cutoff, only : realspace_cutoff, get_lattice_points
-   use dftd3_disp, only : get_dispersion_atomic, get_dispersion, &
-      & get_pairwise_dispersion
+   use dftd3_disp, only : get_dispersion, get_pairwise_dispersion
    use dftd3_ncoord, only : get_coordination_number
    use dftd3_damping, only : damping_param
    use dftd3_damping_mzero, only : mzero_damping_param, new_mzero_damping
@@ -32,7 +31,7 @@ module dftd3
    implicit none
    private
 
-   public :: get_dispersion_atomic, get_dispersion, get_pairwise_dispersion
+   public :: get_dispersion, get_pairwise_dispersion
    public :: get_coordination_number
    public :: realspace_cutoff, get_lattice_points
    public :: damping_param, d3_param

src/dftd3/disp.f90

@@ -27,12 +27,19 @@ module dftd3_disp
    implicit none
    private
 
-   public :: get_dispersion_atomic, get_dispersion, get_pairwise_dispersion
+   public :: get_dispersion, get_pairwise_dispersion
 
 
+   !> Calculate dispersion energy
+   interface get_dispersion
+      module procedure :: get_dispersion_atomic
+      module procedure :: get_dispersion_scalar
+   end interface get_dispersion
+
 contains
 
 
+!> Calculate atom-resolved dispersion energies.
 subroutine get_dispersion_atomic(mol, disp, param, cutoff, energies, gradient, sigma)
 
    !> Molecular structure data
@@ -100,7 +107,8 @@ subroutine get_dispersion_atomic(mol, disp, param, cutoff, energies, gradient, s
 end subroutine get_dispersion_atomic
 
 
-subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
+!> Calculate scalar dispersion energy.
+subroutine get_dispersion_scalar(mol, disp, param, cutoff, energy, gradient, sigma)
 
    !> Molecular structure data
    class(structure_type), intent(in) :: mol
@@ -131,7 +139,7 @@ subroutine get_dispersion(mol, disp, param, cutoff, energy, gradient, sigma)
 
    energy = sum(energies)
 
-end subroutine get_dispersion
+end subroutine get_dispersion_scalar
 
 
 !> Wrapper to handle the evaluation of pairwise representation of the dispersion energy

src/dftd3/output.f90

@@ -140,6 +140,7 @@ subroutine ascii_system_properties(unit, mol, disp, cn, c6)
 end subroutine ascii_system_properties
 
 
+!> Print atom-resolved dispersion energies
 subroutine ascii_energy_atom(unit, mol, energies)
 
    !> Unit for output