Codecov Report

Merging #189 (81d514f) into main (ee8b54f) will increase coverage by 0.34%.
The diff coverage is 59.52%.

@@            Coverage Diff             @@
##             main     #189      +/-   ##
==========================================
+ Coverage   42.44%   42.79%   +0.34%     
==========================================
  Files          31       31              
  Lines        2554     2636      +82     
  Branches     1047     1094      +47     
==========================================
+ Hits         1084     1128      +44     
- Misses        957      971      +14     
- Partials      513      537      +24     

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Also, can we avoid breaking the Fortran API by providing a compatibility subroutine with the old signature?

Would it then be better to check before calling new_d4_model (here) to avoid this?

However, this would not cover the error check for the reference charge option. I could change the error to an info.

if (ref_charge == d4_ref%gfn2) then
  do isp = 1, mol%nid
      izp = mol%num(isp)
      call set_refq_gfn2(self%q(:, isp), izp)
      call set_refalpha_gfn2(self%aiw(:, :, isp), self%ga, self%gc, izp)
  end do
else
  if (ref_charge /= d4_ref%eeq) then
      write(output_unit, '(a)') "[Info] Unsupported option for reference charges. Defaulting to EEQ charges."
  end if
  do isp = 1, mol%nid
      izp = mol%num(isp)
      call set_refq_eeq(self%q(:, isp), izp)
      call set_refalpha_eeq(self%aiw(:, :, isp), self%ga, self%gc, izp)
  end do
end if

Since I think that the check should be within new_d4_model, I created an interface for this routine, which avoids breaking the API and supports both versions.

I also added the info from the above comment to the old version.