Raise error for too heavy elements (tblite#188)

Signed-off-by: Marcel Müller <[email protected]>
Co-authored-by: Sebastian Ehlert <[email protected]>

app/driver_guess.f90

@@ -116,6 +116,7 @@ subroutine guess_main(config, error)
       if (allocated(config%method)) method = config%method
       if (method == "ceh") then
          call new_ceh_calculator(calc_ceh, mol, error)
+         if (allocated(error)) return
          call new_wavefunction(wfn_ceh, mol%nat, calc_ceh%bas%nsh, calc_ceh%bas%nao, 1, config%etemp_guess * kt)
       end if
 

app/driver_run.f90

@@ -157,6 +157,7 @@ subroutine run_main(config, error)
 
    if (config%guess == "ceh") then
       call new_ceh_calculator(calc_ceh, mol, error)
+      if (allocated(error)) return
       call new_wavefunction(wfn_ceh, mol%nat, calc_ceh%bas%nsh, calc_ceh%bas%nao, 1, config%etemp_guess * kt)
       if (config%grad) then
          call ctx%message("WARNING: CEH gradient not yet implemented. Stopping.")

src/tblite/xtb/gfn1.f90

@@ -524,6 +524,12 @@ subroutine new_gfn1_calculator(calc, mol, error)
    !> Error handling
    type(error_type), allocatable, intent(out) :: error
 
+   ! Check if all atoms of mol%nat are supported (Z <= 86)
+   if (any(mol%num > max_elem)) then
+      call fatal_error(error, "No support for elements with Z >" // format_string(max_elem, '(i0)') // ".")
+      return
+   end if
+
    ! Check if all atoms of mol%nat are supported (Z <= 86)
    if (any(mol%num > max_elem)) then
       call fatal_error(error, "No support for elements with Z >" // format_string(max_elem, '(i0)') // ".")

src/tblite/xtb/gfn2.f90

@@ -575,6 +575,12 @@ subroutine new_gfn2_calculator(calc, mol, error)
    !> Error handling
    type(error_type), allocatable, intent(out) :: error
 
+   ! Check if all atoms of mol%nat are supported (Z <= 86)
+   if (any(mol%num > max_elem)) then
+      call fatal_error(error, "No support for elements with Z >" // format_string(max_elem, '(i0)') // ".")
+      return
+   end if
+
    ! Check if all atoms of mol%nat are supported (Z <= 86)
    if (any(mol%num > max_elem)) then
       call fatal_error(error, "No support for elements with Z >" // format_string(max_elem, '(i0)') // ".")