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v1.50 at last ! Unused files deleted. Licence is now clearly AGPL(GNU Affero General Public License)
Periodic calculations are now handled for Siesta, Mopac and Gaussian.Some bugs have also been corrected.
Documentation has been improved in Mini_help, as well as in Path.f90.A bug corrected in geometry optimization for cartesian coordinates.
Last part of Siesta input reading is done. Siesta should now workd fully.
This is an intermediate update (kind of v1.47-v1.48) with an experimental support of Siesta.On top of this, I have cleaned some routines: Read_geom.f90 and ReadInput.f90 are 'interface' routines that call the right subroutine (ReadGeom_cart, ReadGeom_turbomole, ReadInput_gaussian, ...) depending on the...