error tblite/ptb + solvation #1020
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Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
MtoLStoN
reviewed
Apr 25, 2024
| ! 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.
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