error tblite/ptb + solvation (#1020)

Signed-off-by: Albert Katbashev <akatbashev@gmail.com>

src/prog/main.F90

@@ -224,6 +224,14 @@ subroutine xtbMain(env, argParser)
       call parseArguments(env, argParser, xcontrol, fnv, lgrad, &
          & restart, gsolvstate, strict, copycontrol, coffee, printTopo, oniom, dipro, tblite)
 
+
+      ! TEMPORARY: no solvation available for PTB and tblite !
+      if (set%mode_extrun == p_ext_tblite .or. set%mode_extrun == p_ext_ptb) then
+         if (allocated(set%solvInput%solvent)) then
+            call env%error("Solvation is not implemented for PTB/tblite", source)
+         endif
+      end if
+
       !> Spin-polarization is only available in the tblite library
       if (set%mode_extrun /= p_ext_tblite .and. tblite%spin_polarized) then
          call env%error("Spin-polarization is only available with the tblite library! Try --tblite", source)
@@ -275,8 +283,11 @@ subroutine xtbMain(env, argParser)
          &   (set%runtyp == p_run_omd) .or. (set%runtyp == p_run_screen) .or. &
          &   (set%runtyp == p_run_metaopt))
 
-      if (allocated(set%solvInput%cpxsolvent) .and. anyopt) call env%terminate("CPCM-X not implemented for geometry optimization. &
-         &Please use another solvation model for optimization instead.")
+      if (allocated(set%solvInput%cpxsolvent).and.anyopt) then
+            call env%terminate("CPCM-X not implemented for geometry optimization. &
+                 & Please use another solvation model for optimization instead.")
+      endif     
+
       if ((set%mode_extrun == p_ext_ptb) .and. anyopt) call env%terminate("PTB not implemented for geometry optimization. &
          &Please use another method for optimization instead.")
 

src/xhelp.f90

@@ -123,7 +123,7 @@ subroutine help(iunit)
    "    specify parametrisation of GFN-FF",&
    "",&
    "--tblite,",&
-   "    use tblite library as implementation for xTB",&
+   "    use tblite library as implementation for xTB, please note that solvation is not yet implemented within tblite",&
    "",&
    "--ptb,",&
    "    performs single-point calculation with the density tight-binding method PTB.", &