TS manual and updates. Building rationalization. Hsparse speedup
* Added TranSIESTA sections to the manual (Docs/siesta.tex) (by
J.A. Torres).
* TranSIESTA and TBTrans updates (by F.D. Novaes):
- Reimplementation of getGF_Tri, that obtains the Green's Function
using the fact that the Hamiltonian is tridiagonal.
- Fixed the generation of listudg in the transiesta routine
(m_ts_in_siesta.F). Now, when the TS.UpdateDMCR is set to
.false. the cross terms between the electrodes and the contact region
of the density matrix are also updated in the TS iteration
process. If set to .true., only the elements of the contact region
are changed during the self consistent cycle.
- In weightDM and weightDMC (m_ts_scattering.F), changed the weights
of the cross terms elements, since when using Tri_Diag the
non-equilibrium contributions are zero the way it used to be.
- In new_dm.F, added a condition that does not sets the energy-density
matrix to zero in the first iteration of the SCF cycle.
- (with A. Garcia) New building scheme for TBTrans.
* Building rationalization (by A. Garcia):
- Move auxiliary programs from Src to individual directories in Util
-- gen-basis and ioncat now live in Util/Gen-basis
-- mixps and fractional have been moved to Util/VCA
-- The programs to test the MPI installation are now in Util/MPI_test
- Update building mechanisms in Util/STM
(Some of the above building improvements use new functionality in
the fdf and MPI makefiles that allows these modules to be compiled in
"private subdirectories" anywhere: see Denchar and TBTrans for examples.)
* Hsparse has been dramatically speeded-up by removing a superfluous
inner loop (by A. Garcia).
* Other updates to the manual by A. Garcia