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error tblite/ptb + solvation #1020

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Apr 29, 2024
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error tblite/ptb + solvation #1020

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15 changes: 13 additions & 2 deletions src/prog/main.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
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As this is in main, this could be a direct env%terminate instead of a raised error that will terminate at the next checkpoint.

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That is a good suggestion.
I would still merge this as it is, because the xtbMain will be refactored next week.

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)
Expand Down Expand Up @@ -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.")

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2 changes: 1 addition & 1 deletion src/xhelp.f90
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Expand Up @@ -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.", &
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