Spin-polarization in xTB #736
Conversation
Signed-off-by: haneug <hagen@thch.uni-bonn.de>
src/prog/main.F90
Outdated
| case('--spinpol') | ||
| if (get_xtb_feature('tblite')) then | ||
| call env%warning("Employing tblite library for spin-polarization", source) | ||
| call set_exttyp('tblite') |
There was a problem hiding this comment.
We should only raise a warning if --tblite is not manually specified. Maybe check after evaluating all arguments if --spinpol has been set without using tblite. Then you can also write a more specified warning (i.e. suggesting the user to explicitly order tblite to be used)
There was a problem hiding this comment.
I added a check for the tblite. Other checks regarding tblite will be added in a separate PR.
There was a problem hiding this comment.
Sorry, I had to transfer your check from the newCalculator subroutine to the xtbMain. Apparently, this subroutine is used for the iff and docking unit tests, and could not be modified in such way.
There was a problem hiding this comment.
My bad, alternatively one could have checked if the optional tblite_input is present.
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: haneug hagen@thch.uni-bonn.de