Révision 5
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
values of Input and Prog respectively.
Also added:
- Warning.f90 that prints a warning in a given Unit File
- Die.f90 that prints an error message and stops.
Fichiers
- ajouté
- modifié
- copié
- renommé
- supprimé
- src
- Calc_mixed_frag.f90 (diff)
- Calc_zmat.f90 (diff)
- CleanString.f90
- Die.f90
- Egrad.f90 (diff)
- Extrapol_cart.f90 (diff)
- InString.f90
- Io_module.f90 (diff)
- Makefile (diff)
- Opt_Geom.f90 (diff)
- Path.f90 (diff)
- PathCreate.f90 (diff)
- Path_module.f90 (diff)
- ReadGeom_cart.f90
- ReadGeom_siesta.f90
- ReadGeom_turbomole.f90
- ReadGeom_vasp.f90
- ReadInput.f90
- ReadInput_gaussian.f90
- ReadInput_mopac.f90
- ReadInput_siesta.F90
- ReadInput_siesta.f90
- ReadInput_vasp.f90
- Read_geom.f90 (diff)
- SearchInput.f90
- Warning.f90
- WriteInput_siesta.f90
- WriteList.f90
- Write_vasp.f90 (diff)
- egrad_siesta.f90
- egrad_test_2D.f90
- err
- io_module.mod
- log
- path_module.mod
- upcase.f90 (diff)
- valid.f90 (diff)
- vartypes.mod