diff --git a/src/prog/main.F90 b/src/prog/main.F90 index 4ccd2f22d..746278bea 100644 --- a/src/prog/main.F90 +++ b/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.") diff --git a/src/xhelp.f90 b/src/xhelp.f90 index 65ea587e6..0ba5ee763 100644 --- a/src/xhelp.f90 +++ b/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.", &