You can browse the source code for the development focus branch or get a copy of the branch using the command:
bzr branch lp:siesta

There are download files available for Siesta.

Siesta has 2 active reviews.

Siesta has 29 active branches owned by 8 people and 6 teams. There were 61 commits by 5 people in the last month.

Bazaar branches

Name Status Last Modified Last Commit
lp:siesta
Series: trunk
bug(Linked to a blueprint) 1 Development 2017-09-07 12:02:53 UTC 2017-09-07
632. Merged 4.1 r760-764

Author: Nick Papior
Revision Date: 2017-09-07 12:02:53 UTC

Merged 4.1 r760-764

lp:siesta/4.1
Series: 4.1
bug 1 Development 2017-09-19 13:08:34 UTC 14 hours ago
766. Added charges when we need Lua script...

Author: Nick Papior
Revision Date: 2017-09-19 13:08:34 UTC

Added charges when we need Lua scripts for changing species

Now one can "change" the Datm array via Lua.
One can also adapt the total charge, both electrons and proton charges.

We haven't tested this with Lua, yet. But hopefully these ingredients are
what is necessary.

lp:siesta/4.0
Series: 4.0
bug 2 Mature 2017-09-19 13:01:59 UTC 14 hours ago
539. Added dipole correction tests, and fi...

Author: Nick Papior
Revision Date: 2017-09-19 13:01:59 UTC

Added dipole correction tests, and fixed convergence issue in the same tests

lp:~linres/siesta/Linres 1 Development 2017-09-14 15:50:58 UTC 2017-09-14
632. Added C60 molecular example for Linres

Author: Sergio Illera Developer
Revision Date: 2017-09-14 15:50:58 UTC

Added C60 molecular example for Linres

lp:~nickpapior/siesta/4.1-test-upgrade-format2a 1 Development 2017-09-12 12:51:22 UTC 2017-09-12
756. Fixed a sign convention error in bond...

Author: Nick Papior
Revision Date: 2017-08-29 09:47:24 UTC

Fixed a sign convention error in bond-currents

I still have to check that dH does it correctly but
I cannot see how it shouldn't.

Note that since sisl 0.8.6 this is also fixed.
The mistake was that in sisl 0.8.5 and prior the signs
were wrong, so effectively all previous 4.1 releases and sisl
0.8.5 showed the correct bond-currents. But now we have to correct
the mistake.

lp:~nickpapior/siesta/4.1-test-upgrade-format0.92 1 Development 2017-09-12 12:42:39 UTC 2017-09-12
756. Fixed a sign convention error in bond...

Author: Nick Papior
Revision Date: 2017-08-29 09:47:24 UTC

Fixed a sign convention error in bond-currents

I still have to check that dH does it correctly but
I cannot see how it shouldn't.

Note that since sisl 0.8.6 this is also fixed.
The mistake was that in sisl 0.8.5 and prior the signs
were wrong, so effectively all previous 4.1 releases and sisl
0.8.5 showed the correct bond-currents. But now we have to correct
the mistake.

lp:~nickpapior/siesta/4.1-test-upgrade 1 Development 2017-09-12 12:24:40 UTC 2017-09-12
756. Fixed a sign convention error in bond...

Author: Nick Papior
Revision Date: 2017-08-29 09:47:24 UTC

Fixed a sign convention error in bond-currents

I still have to check that dH does it correctly but
I cannot see how it shouldn't.

Note that since sisl 0.8.6 this is also fixed.
The mistake was that in sisl 0.8.5 and prior the signs
were wrong, so effectively all previous 4.1 releases and sisl
0.8.5 showed the correct bond-currents. But now we have to correct
the mistake.

lp:~siesta-maint/siesta/max-r2 1 Development 2017-09-04 10:35:48 UTC 2017-09-04
634. Fix OpenMP issues and refactor some c...

Author: Alberto Garcia
Revision Date: 2017-09-04 10:35:48 UTC

Fix OpenMP issues and refactor some code in LR section

* The LinRes code would not work correctly with OpenMP.
  This has been fixed.

* Some extra optimizations, and modifications for code
  and output clarity, have been applied to the LinRes
  code.

(Thanks to Nick Papior)

lp:~rraffiu/siesta/tddft02 (Has a merge proposal) 1 Development 2017-08-30 14:09:10 UTC 2017-08-30
645. Merged with trunk-630

Author: Rafi Ullah
Revision Date: 2017-08-30 14:09:10 UTC

Merged with trunk-630

lp:~siesta-pseudos-bases/siesta/trunk-psml bug(Linked to a blueprint) 1 Development 2017-08-01 08:08:27 UTC 2017-08-01
562. Update psml files in Tests/Pseudos to...

Author: Alberto Garcia
Revision Date: 2017-08-01 08:08:27 UTC

Update psml files in Tests/Pseudos to 1.1 version

Note that the Fe.psml file is generated with oncvpsp 3.2.3, to avoid,
for cosmetic reasons, the changes in Vsl brought by version 3.3.0.

modified:
  Tests/Pseudos/Fe.psml
  Tests/Pseudos/Si.tm2.nrl.psml
  Tests/Pseudos/Si.tm2.nrl.vnl.psml

lp:~nickpapior/siesta/trunk-precision 1 Development 2017-06-25 19:24:31 UTC 2017-06-25
625. Updated several smaller parts to use ...

Author: Nick Papior
Revision Date: 2017-06-25 19:24:31 UTC

Updated several smaller parts to use the Kahan summation

These routines now use Kahan summation for their summations:

- dfscf (forces and stress)
- poison (total energy)
- spin-orbit (initial calculation of energy)
- siesta_analysis (charge)

lp:~mathiasljungberg/siesta/dipole_corrections (Linked to a blueprint) 1 Development 2017-05-31 14:46:48 UTC 2017-05-31
624. and the dipole utility

Author: mathias
Revision Date: 2017-05-31 14:46:48 UTC

and the dipole utility

lp:~kovalp/siesta/trunk_psml_sg_cc 1 Development 2017-05-26 10:26:18 UTC 2017-05-26
627. reduce NQ to 2048 -- still works with...

Author: Petr Koval
Revision Date: 2017-05-26 10:26:18 UTC

reduce NQ to 2048 -- still works with Hahmann's Li and Na

lp:~kovalp/siesta/trunk_splitgauss_cc 1 Development 2017-05-25 09:48:17 UTC 2017-05-25
622. inserted split gauss cc basis type

Author: Petr Koval
Revision Date: 2017-05-25 09:46:49 UTC

inserted split gauss cc basis type

lp:~albertog/siesta/trunk-elsi 1 Development 2017-05-10 14:23:25 UTC 2017-05-10
623. Update to 'handle' branch of ELSI

Author: Alberto Garcia
Revision Date: 2017-05-10 14:23:25 UTC

Update to 'handle' branch of ELSI

lp:~nickpapior/siesta/trunk-buds (Linked to a blueprint) 1 Development 2017-04-17 20:21:53 UTC 2017-04-17
619. Merged trunk r616-617

Author: Nick Papior
Revision Date: 2017-04-17 20:22:22 UTC

Merged trunk r616-617

lp:~brandimarte/siesta/stm 1 Development 2017-03-21 09:46:54 UTC 2017-03-21
614.

Author: Pedro Brandimarte
Revision Date: 2017-03-21 09:46:54 UTC

lp:~nickpapior/siesta/4.1-mulliken (Has a merge proposal) 1 Development 2017-02-04 21:29:05 UTC 2017-02-04
642. Updated 4.1 branch

Author: Nick Papior
Revision Date: 2017-02-04 21:29:05 UTC

Updated 4.1 branch

lp:~kovalp/siesta/siesta (Linked to a blueprint)(Has a merge proposal) 1 Development 2017-01-26 13:59:37 UTC 2017-01-26
635. update the description of FastConv so...

Author: Petr Koval
Revision Date: 2017-01-26 13:59:37 UTC

update the description of FastConv solver, discussing its slow convergence with MeshSize

lp:~albertog/siesta/trunk-nossi-mg 1 Development 2017-01-19 13:56:17 UTC 2017-01-19
597. Merge multigrid solver from NOSSI pro...

Author: Olivier Coulaud
Revision Date: 2017-01-19 13:18:14 UTC

Merge multigrid solver from NOSSI project

As part of the NOSSI project, a multigrid solver appropriate
for finite systems was implemented using the Hypre library by
Olivier Coulaud of INRIA-Bordeaux.

This version needs to run in parallel. No wrapping of the
functionality is in place yet to make it optional.

added:
  Docs/MultigridSolver.pdf
  Src/nossi_harmonic.F90
  Src/nossi_mg_hypre.F90
  Tests/h2o_mg_hypre/
  Tests/h2o_mg_hypre/h2o_hypre3D.fdf
  Tests/h2o_mg_hypre/h2o_hyprePer.fdf
modified:
  Src/Makefile
  Src/dhscf.F
  Src/meshsubs.F
  Src/moremeshsubs.F
  Src/read_options.F90
  Src/siesta_init.F
  version.info

lp:~nickpapior/siesta/make 1 Development 2017-01-05 11:21:30 UTC 2017-01-05
596. Added Makefile.depend to ignore list

Author: Nick Papior
Revision Date: 2017-01-05 11:21:30 UTC

Added Makefile.depend to ignore list

lp:~siesta-poisson/siesta/poisson (Linked to a blueprint) 1 Development 2016-11-30 13:52:05 UTC 2016-11-30
605. corrections

Author: Petr Koval
Revision Date: 2016-11-30 13:52:05 UTC

corrections

lp:~roberto-robles/siesta/trunk-RRR 1 Development 2016-11-28 17:16:49 UTC 2016-11-28
576. Bug corrected when printing PDOS for ...

Author: Roberto Robles
Revision Date: 2016-11-28 17:16:49 UTC

Bug corrected when printing PDOS for non-collinear calculations: only the first
two components were printed.

Factor 2 was missed in third and fourth components of DOS and PDOS. Now
the four components printed for DOS and PDOS are: spin up and spin down along z
direction, magnetization along x and y. For consistence it could be changed
to total charge and magnetization along x, y, z.

lp:~siesta-spinctm/siesta/spinctm 1 Development 2016-07-14 13:55:12 UTC 2016-07-14
531. Fix OMP bugs.

Author: Pedro Brandimarte
Revision Date: 2016-07-14 13:55:12 UTC

Fix OMP bugs.

lp:~nickpapior/siesta/esm (Linked to a blueprint) 1 Development 2016-06-07 07:33:14 UTC 2016-06-07
515. When using ESM a citation is added

Author: Nick Papior
Revision Date: 2016-06-07 07:33:14 UTC

When using ESM a citation is added

lp:~jose-soler/siesta/newdynamics (Linked to a blueprint) 1 Development 2016-06-01 10:41:03 UTC 2016-06-01
468. Merged with trunk-508 removed: Src...

Author: Jose M Soler
Revision Date: 2016-06-01 10:41:03 UTC

Merged with trunk-508

removed:
  Src/m_diagon.F
added:
  Docs/CHANGES.so-ramon
  Src/diag3g.F
  Src/diag3k.F
  Src/m_diagon_opt.F90
  Src/moments.F
  Src/pdos2g.F
  Src/pdos2k.F
  Src/pdos3g.F
  Src/pdos3k.F
  Src/spinorbit.f
  Tests/Pseudos/Fe_SOC.psf
  Tests/Pseudos/Pt_SOC.psf
  Tests/Reference/Pt2xx.out
  Tests/Reference/Pt2xz.out
  Tests/Reference/Pt2zy.out
  Tests/Reference/Pt2zz.out
  Tests/SOC_FePt_xx/
  Tests/SOC_FePt_xx/FePtxx.fdf
  Tests/SOC_FePt_xx/FePtxx.pseudos
  Tests/SOC_FePt_xx/README
  Tests/SOC_FePt_xx/makefile
  Tests/SOC_FePt_xz/
  Tests/SOC_FePt_xz/FePtxz.fdf
  Tests/SOC_FePt_xz/FePtxz.pseudos
  Tests/SOC_FePt_xz/README
  Tests/SOC_FePt_xz/makefile
  Tests/SOC_FePt_zy/
  Tests/SOC_FePt_zy/FePtzy.fdf
  Tests/SOC_FePt_zy/FePtzy.pseudos
  Tests/SOC_FePt_zy/README
  Tests/SOC_FePt_zy/makefile
  Tests/SOC_FePt_zz/
  Tests/SOC_FePt_zz/FePtzz.fdf
  Tests/SOC_FePt_zz/FePtzz.pseudos
  Tests/SOC_FePt_zz/README
  Tests/SOC_FePt_zz/makefile
  Tests/SOC_Pt2_xx/
  Tests/SOC_Pt2_xx/Pt2xx.fdf
  Tests/SOC_Pt2_xx/Pt2xx.pseudos
  Tests/SOC_Pt2_xx/README
  Tests/SOC_Pt2_xx/makefile
  Tests/SOC_Pt2_xz/
  Tests/SOC_Pt2_xz/Pt2xz.fdf
  Tests/SOC_Pt2_xz/Pt2xz.pseudos
  Tests/SOC_Pt2_xz/README
  Tests/SOC_Pt2_xz/makefile
  Tests/SOC_Pt2_zy/
  Tests/SOC_Pt2_zy/Pt2zy.fdf
  Tests/SOC_Pt2_zy/Pt2zy.pseudos
  Tests/SOC_Pt2_zy/README
  Tests/SOC_Pt2_zy/makefile
  Tests/SOC_Pt2_zz/
  Tests/SOC_Pt2_zz/Pt2zz.fdf
  Tests/SOC_Pt2_zz/Pt2zz.pseudos
  Tests/SOC_Pt2_zz/README
  Tests/SOC_Pt2_zz/makefile
  Tests/fe_clust_noncollinear-gga/
  Tests/fe_clust_noncollinear-gga/fe_clust_noncollinear-gga.fdf
  Tests/fe_clust_noncollinear-gga/fe_clust_noncollinear-gga.pseudos
  Tests/fe_clust_noncollinear-gga/makefile
  Tests/ge_fatbands_so/
  Tests/ge_fatbands_so/ge_fatbands_so.fdf
  Tests/ge_fatbands_so/ge_fatbands_so.pseudos
  Tests/ge_fatbands_so/makefile
modified:
  Docs/CHANGES
  Docs/siesta.tex
  Src/Makefile
  Src/SiestaXC/ggaxc.f
  Src/bands.F
  Src/born_charge.F
  Src/cdiag.F
  Src/compute_dm.F
  Src/compute_energies.F90
  Src/compute_norm.F
  Src/compute_rhog.F
  Src/detover.F
  Src/dfscf.f
  Src/dhscf.F
  Src/diag2g.F
  Src/diag2k.F
  Src/diagg.F
  Src/diagk.F
  Src/diagk_file.F
  Src/diagkp.F
  Src/diagon.F
  Src/diagpol.f
  Src/diagsprl.F
  Src/final_H_f_stress.F
  Src/grdsam.F
  Src/initatom.f
  Src/iodm_netcdf.F90
  Src/ioeig.f
  Src/kpoint_grid.F90
  Src/kpoint_pdos.F90
  Src/local_DOS.F
  Src/m_broyden_mixing.f
  Src/m_energies.F90
  Src/m_fire_mixing.f
  Src/m_pulay.F90
  Src/m_spin.F90
  Src/m_ts_electrode.F90
  Src/mixer.F
  Src/mulliken.F
  Src/new_dm.F
  Src/pdos.F
  Src/pdosk.F
  Src/pdoskp.F
  Src/periodic_table.f
  Src/post_scf_work.F
  Src/projected_DOS.F
  Src/rdiag.F
  Src/read_options.F90
  Src/reoptical.F
  Src/rhoofd.F
  Src/save_density_matrix.F
  Src/scfconvergence_test.F
  Src/setup_H0.F
  Src/setup_hamiltonian.F
  Src/siesta_analysis.F
  Src/siesta_init.F
  Src/sparse_matrices.F
  Src/state_analysis.F
  Src/state_init.F
  Src/vmat.F
  Src/write_subs.F
  Src/writewave.F
  Src/xc.f
  Tests/Makefile
  Tests/Reference/OMM_h2o.out
  Tests/Reference/OMM_si.out
  Tests/Reference/ag.out
  Tests/Reference/ar2_vdw.out
  Tests/Reference/batio3.out
  Tests/Reference/benzene.out
  Tests/Reference/bessel.out
  Tests/Reference/born.out
  Tests/Reference/born_spin.out
  Tests/Reference/ch4.out
  Tests/Reference/constant_volume.out
  Tests/Reference/fe.out
  Tests/Reference/fe_broyden.out
  Tests/Reference/fe_clust_noncollinear.out
  Tests/Reference/fire_benzene.out
  Tests/Reference/floating.out
  Tests/Reference/force_2.out
  Tests/Reference/graphite_c6.out
  Tests/Reference/graphite_vdw_df.out
  Tests/Reference/h2o.out
  Tests/Reference/h2oZ.out
  Tests/Reference/h2o_basis.out
  Tests/Reference/h2o_dos.out
  Tests/Reference/h2o_findp_bug.out
  Tests/Reference/h2o_op_broyden.out
  Tests/Reference/h2o_radialgrid.out
  Tests/Reference/h2o_reparam.out
  Tests/Reference/h_chain.out
  Tests/Reference/md_anneal.out
  Tests/Reference/md_nose.out
  Tests/Reference/md_npr.out
  Tests/Reference/md_pr.out
  Tests/Reference/md_verlet.out
  Tests/Reference/mgco3.out
  Tests/Reference/n_chain.out
  Tests/Reference/oxyn.out
  Tests/Reference/pb_filter_cutoff.out
  Tests/Reference/pb_filter_tol.out
  Tests/Reference/si-optical.out
  Tests/Reference/si2x1h-dipole.out
  Tests/Reference/si2x1h.out
  Tests/Reference/si64.out
  Tests/Reference/si64_coop.out
  Tests/Reference/si_bandpoints.out
  Tests/Reference/si_coop.out
  Tests/Reference/si_pdos_kgrid.out
  Tests/Reference/sic-slab.out
  Tests/Reference/sih.out
  Tests/Reference/sih_fire.out
  Tests/Reference/sih_op_broyden.out
  Tests/Reference/var_cell.out
  Tests/Reference/zmatrix.out
  Tests/graphite_vdw_df/graphite_vdw_df.fdf
  Tests/test.mk
  Util/COOP/Makefile
  Util/Gen-basis/Makefile
  Util/HSX/hsx_m.f90
  Util/Helpers/Makefile
  Util/Optimizer/Makefile
  Util/TBTrans_rep/Makefile

lp:~jose-soler/siesta/symmetry (Linked to a blueprint) 1 Development 2016-05-26 15:14:25 UTC 2016-05-26
475. Merged with trunk 503 removed: Pse...

Author: Jose M Soler
Revision Date: 2016-05-26 14:32:49 UTC

Merged with trunk 503

removed:
  Pseudo/atom/
  Pseudo/atom/000_README.first
  Pseudo/atom/BHS/
  Pseudo/atom/BHS/BHSINP
  Pseudo/atom/BHS/README
  Pseudo/atom/BHS/bhspot.f
  Pseudo/atom/BHS/makefile
  Pseudo/atom/BHS/na.bhsinp
  Pseudo/atom/BHS/ni.bhsinp
  Pseudo/atom/BHS/o.bhsinp
  Pseudo/atom/BHS/pb.bhsinp
  Pseudo/atom/BHS/plot.h
  Pseudo/atom/BHS/potran.f
  Pseudo/atom/BHS/set2.h
  Pseudo/atom/BHS/shirley_bhsfit.for
  Pseudo/atom/BHS/symbols.f
  Pseudo/atom/BHS/symbols.h
  Pseudo/atom/COPYRIGHT
  Pseudo/atom/ChangeLog
  Pseudo/atom/Contrib/
  Pseudo/atom/Contrib/atom_table.txt
  Pseudo/atom/Contrib/parcor.for
  Pseudo/atom/Contrib/pseu.for
  Pseudo/atom/Contrib/pseudv.for
  Pseudo/atom/Docs/
  Pseudo/atom/Docs/README
  Pseudo/atom/Docs/atom.tex
  Pseudo/atom/Docs/jlm-nt.notes
  Pseudo/atom/Makefile
  Pseudo/atom/README
  Pseudo/atom/Samples/
  Pseudo/atom/Samples/README
  Pseudo/atom/Samples/atom.sm
  Pseudo/atom/Samples/logder.sm
  Pseudo/atom/Samples/plotps.sh
  Pseudo/atom/Samples/plotps.sm
  Pseudo/atom/Samples/plotx11.sh
  Pseudo/atom/Samples/viewps.sh
  Pseudo/atom/SiestaXC/
  Pseudo/atom/SiestaXC/.dummy_directory
  Pseudo/atom/TODOXML
  Pseudo/atom/Tutorial/
  Pseudo/atom/Tutorial/000_README_FIRST
  Pseudo/atom/Tutorial/All_electron/
  Pseudo/atom/Tutorial/All_electron/Example.guide
  Pseudo/atom/Tutorial/All_electron/ba.gs.inp
  Pseudo/atom/Tutorial/All_electron/f_hund.ae.inp
  Pseudo/atom/Tutorial/All_electron/fe_spin.ae.inp
  Pseudo/atom/Tutorial/All_electron/n_hund.ae.inp
  Pseudo/atom/Tutorial/All_electron/pb_relat.ae.inp
  Pseudo/atom/Tutorial/All_electron/si+3.ae.inp
  Pseudo/atom/Tutorial/All_electron/si.ae.inp
  Pseudo/atom/Tutorial/All_electron/si.series.ae.inp
  Pseudo/atom/Tutorial/COPYRIGHT
  Pseudo/atom/Tutorial/PS_Generation/
  Pseudo/atom/Tutorial/PS_Generation/Additional.Notes
  Pseudo/atom/Tutorial/PS_Generation/Ar/
  Pseudo/atom/Tutorial/PS_Generation/Ar/Ar.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Ar/Ar.vdw.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.semicore.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.test-gs-last.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.test.inp
  Pseudo/atom/Tutorial/PS_Generation/C/
  Pseudo/atom/Tutorial/PS_Generation/C/C.hsc.inp
  Pseudo/atom/Tutorial/PS_Generation/C/C.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/Cu/
  Pseudo/atom/Tutorial/PS_Generation/Cu/Cu.3dtm2.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.3d74s1.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.gga-cc.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.large-rp.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.sc.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.sc.opt.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.test.sc.inp
  Pseudo/atom/Tutorial/PS_Generation/Guide.txt
  Pseudo/atom/Tutorial/PS_Generation/Na/
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.cc.inp
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.inp
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.test.inp
  Pseudo/atom/Tutorial/PS_Generation/O/
  Pseudo/atom/Tutorial/PS_Generation/O/O.test.inp
  Pseudo/atom/Tutorial/PS_Generation/O/O.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/ON/
  Pseudo/atom/Tutorial/PS_Generation/ON/ON.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/ON/README
  Pseudo/atom/Tutorial/PS_Generation/Si/
  Pseudo/atom/Tutorial/PS_Generation/Si/Si.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Si/Si.tm2.inp
  Pseudo/atom/Tutorial/Utils/
  Pseudo/atom/Tutorial/Utils/ae.gplot
  Pseudo/atom/Tutorial/Utils/ae.gps
  Pseudo/atom/Tutorial/Utils/ae.sh
  Pseudo/atom/Tutorial/Utils/charge.gplot
  Pseudo/atom/Tutorial/Utils/charge.gps
  Pseudo/atom/Tutorial/Utils/coreq.gplot
  Pseudo/atom/Tutorial/Utils/coreq.gps
  Pseudo/atom/Tutorial/Utils/pg.sh
  Pseudo/atom/Tutorial/Utils/pots.gplot
  Pseudo/atom/Tutorial/Utils/pots.gps
  Pseudo/atom/Tutorial/Utils/pseudo.gplot
  Pseudo/atom/Tutorial/Utils/pseudo.gps
  Pseudo/atom/Tutorial/Utils/pt.gplot
  Pseudo/atom/Tutorial/Utils/pt.gps
  Pseudo/atom/Tutorial/Utils/pt.sh
  Pseudo/atom/Tutorial/Utils/scrpots.gplot
  Pseudo/atom/Tutorial/Utils/scrpots.gps
  Pseudo/atom/Tutorial/Utils/subps.gplot
  Pseudo/atom/Tutorial/Utils/subps.gps
  Pseudo/atom/Tutorial/Utils/vcharge.gplot
  Pseudo/atom/Tutorial/Utils/vcharge.gps
  Pseudo/atom/Tutorial/Utils/vspin.gplot
  Pseudo/atom/Tutorial/Utils/vspin.gps
  Pseudo/atom/Util/
  Pseudo/atom/Util/Ps2Inp/
  Pseudo/atom/Util/Ps2Inp/die.F
  Pseudo/atom/Util/Ps2Inp/flib_spline.f90
  Pseudo/atom/Util/Ps2Inp/make_ps_input.f90
  Pseudo/atom/Util/Ps2Inp/pseudopotential.f
  Pseudo/atom/Util/cdf2vps.f
  Pseudo/atom/Util/convert.sh
  Pseudo/atom/Util/makefile
  Pseudo/atom/Util/vps2cdf.f
  Pseudo/atom/Util/vpsa2bin.f
  Pseudo/atom/Util/vpsb2asc.f
  Pseudo/atom/am05.f
  Pseudo/atom/atm.f
  Pseudo/atom/aux_general.f
  Pseudo/atom/auxcra.f
  Pseudo/atom/auxf95.f
  Pseudo/atom/auxibm.f
  Pseudo/atom/auxosf.f
  Pseudo/atom/auxsun.f
  Pseudo/atom/auxvax.f
  Pseudo/atom/change_valence.f
  Pseudo/atom/charge.h
  Pseudo/atom/chg_mism.f
  Pseudo/atom/coeffs.h
  Pseudo/atom/compat.h
  Pseudo/atom/compat_params.f
  Pseudo/atom/coreq.f
  Pseudo/atom/denplot.f
  Pseudo/atom/difnrl.f
  Pseudo/atom/difrel.f
  Pseudo/atom/divdif.f
  Pseudo/atom/dmixp.f
  Pseudo/atom/dsolv1.f
  Pseudo/atom/dsolv2.f
  Pseudo/atom/dummy_pseudoXML.f
  Pseudo/atom/elecpot.h
  Pseudo/atom/energy.h
  Pseudo/atom/etotal.f
  Pseudo/atom/exchng.f
  Pseudo/atom/excorr.f
  Pseudo/atom/ext.f
  Pseudo/atom/force_underflow.f
  Pseudo/atom/gauleg.f
  Pseudo/atom/genrhs.f
  Pseudo/atom/get_unit.f
  Pseudo/atom/header.f
  Pseudo/atom/hsc.f
  Pseudo/atom/input.f
  Pseudo/atom/input.h
  Pseudo/atom/ion.h
  Pseudo/atom/ker.f
  Pseudo/atom/linear.h
  Pseudo/atom/logder.f
  Pseudo/atom/nonlinear.h
  Pseudo/atom/nucl_z.f
  Pseudo/atom/nv0pp.f
  Pseudo/atom/ode.f
  Pseudo/atom/ode_blk.h
  Pseudo/atom/ode_path.h
  Pseudo/atom/orban.f
  Pseudo/atom/orbital.h
  Pseudo/atom/param.h
  Pseudo/atom/pbexc.f
  Pseudo/atom/pcc_exp.f
  Pseudo/atom/plot.h
  Pseudo/atom/potran.f
  Pseudo/atom/potrv.f
  Pseudo/atom/potrvs.f
  Pseudo/atom/potrw.f
  Pseudo/atom/prdiff.f
  Pseudo/atom/prversion.f
  Pseudo/atom/pseudo.f
  Pseudo/atom/pseudoXML.f
  Pseudo/atom/pseudowave.h
  Pseudo/atom/pswf_store.f
  Pseudo/atom/pw92c.f
  Pseudo/atom/pxf.F90
  Pseudo/atom/radial.h
  Pseudo/atom/recipes.f
  Pseudo/atom/root.f
  Pseudo/atom/scilib.f
  Pseudo/atom/set2.h
  Pseudo/atom/splift.f
  Pseudo/atom/spliq.f
  Pseudo/atom/string.f
  Pseudo/atom/symbols.f
  Pseudo/atom/tm2.f
  Pseudo/atom/tm2_blk.h
  Pseudo/atom/v0pp.f
  Pseudo/atom/velect.f
  Pseudo/atom/version.h
  Pseudo/atom/vionic.f
  Pseudo/atom/wf.f
  Pseudo/atom/wrapup.f
  Pseudo/atom/wtrans.f
  SIESTA_LICENCE
  Src/SIESTA_LICENSE
  Src/Sys/finisterrae.make.moved
  Src/m_recipes.f
  Src/matel.f
  Src/phonon.F
  Src/ran3.f
  Src/xmlparser/compare_m.f90
  Src/xmlparser/corresponding_node.f90
  Src/xmlparser/f2kcli.F90
  Src/xmlparser/f2kcli_manual.txt
  Src/xmlparser/flib_dom.f90
  Src/xmlparser/list_nodes.f90
  Src/xmlparser/m_compare_tol.f90
  Src/xmlparser/m_dom_attribute.f90
  Src/xmlparser/m_dom_debug.f90
  Src/xmlparser/m_dom_document.f90
  Src/xmlparser/m_dom_element.f90
  Src/xmlparser/m_dom_error.f90
  Src/xmlparser/m_dom_namednodemap.f90
  Src/xmlparser/m_dom_node.f90
  Src/xmlparser/m_dom_nodelist.f90
  Src/xmlparser/m_dom_parse.f90
  Src/xmlparser/m_dom_types.f90
  Src/xmlparser/m_dom_utils.f90
  Src/xmlparser/m_getopts.f90
  Src/xmlparser/m_strings.f90
  Src/xmlparser/string_utilities.f90
  Src/xmlparser/test.f90
  Src/xmlparser/xml-pseudopotential.f
  Tests/Reference-xml/
  Tests/Reference-xml/OMM_h2o.xml
  Tests/Reference-xml/OMM_si.xml
  Tests/Reference-xml/ag.xml
  Tests/Reference-xml/ar2_vdw.xml
  Tests/Reference-xml/batio3.xml
  Tests/Reference-xml/benzene.xml
  Tests/Reference-xml/bessel.xml
  Tests/Reference-xml/born.xml
  Tests/Reference-xml/born_spin.xml
  Tests/Reference-xml/ch4.xml
  Tests/Reference-xml/constant_volume.xml
  Tests/Reference-xml/fe.xml
  Tests/Reference-xml/fe_broyden.xml
  Tests/Reference-xml/fe_clust_noncollinear.xml
  Tests/Reference-xml/fire_benzene.xml
  Tests/Reference-xml/floating.xml
  Tests/Reference-xml/force_2.xml
  Tests/Reference-xml/graphite_c6.xml
  Tests/Reference-xml/graphite_vdw_df.xml
  Tests/Reference-xml/h2o.xml
  Tests/Reference-xml/h2oZ.xml
  Tests/Reference-xml/h2o_basis.xml
  Tests/Reference-xml/h2o_dos.xml
  Tests/Reference-xml/h2o_findp_bug.xml
  Tests/Reference-xml/h2o_op_broyden.xml
  Tests/Reference-xml/h2o_orderN.xml
  Tests/Reference-xml/h2o_radialgrid.xml
  Tests/Reference-xml/h2o_reparam.xml
  Tests/Reference-xml/h_chain.xml
  Tests/Reference-xml/md_anneal.xml
  Tests/Reference-xml/md_nose.xml
  Tests/Reference-xml/md_npr.xml
  Tests/Reference-xml/md_pr.xml
  Tests/Reference-xml/md_verlet.xml
  Tests/Reference-xml/mgco3.xml
  Tests/Reference-xml/n_chain.xml
  Tests/Reference-xml/oxyn.xml
  Tests/Reference-xml/pb_filter_cutoff.xml
  Tests/Reference-xml/pb_filter_tol.xml
  Tests/Reference-xml/si-optical.xml
  Tests/Reference-xml/si2x1h-dipole.xml
  Tests/Reference-xml/si2x1h.xml
  Tests/Reference-xml/si64.xml
  Tests/Reference-xml/si64_coop.xml
  Tests/Reference-xml/si_bandpoints.xml
  Tests/Reference-xml/si_coop.xml
  Tests/Reference-xml/si_fatbands.xml
  Tests/Reference-xml/si_pdos_kgrid.xml
  Tests/Reference-xml/sic-slab.xml
  Tests/Reference-xml/sih.xml
  Tests/Reference-xml/sih_fire.xml
  Tests/Reference-xml/sih_op_broyden.xml
  Tests/Reference-xml/var_cell.xml
  Tests/Reference-xml/zmatrix.xml
  Tests/Reference/partial.out
  Util/Grid/libfft.f
  Util/Macroave/Src/recipes.f
  Util/STM/ol-stm/Src/splint.f
  Util/VCA/fdf/
  Util/Vibra/Src/fdf/
  Util/test-xml/
  Util/test-xml/README
  Util/test-xml/compare_m.f90
  Util/test-xml/corresponding_node.f90
  Util/test-xml/flib_dom.f90
  Util/test-xml/fox-makefile
  Util/test-xml/m_compare_tol.f90
  Util/test-xml/m_dom_attribute.f90
  Util/test-xml/m_dom_debug.f90
  Util/test-xml/m_dom_document.f90
  Util/test-xml/m_dom_element.f90
  Util/test-xml/m_dom_error.f90
  Util/test-xml/m_dom_namednodemap.f90
  Util/test-xml/m_dom_node.f90
  Util/test-xml/m_dom_nodelist.f90
  Util/test-xml/m_dom_parse.f90
  Util/test-xml/m_dom_types.f90
  Util/test-xml/m_dom_utils.FoX.f90
  Util/test-xml/m_dom_utils.f90
  Util/test-xml/m_strings.f90
  Util/test-xml/makefile
  Util/test-xml/string_utilities.f90
  Util/test-xml/test.f90
added:
  AUTHORS
  COPYING
  Docs/Contributors.txt
  Docs/branch-changes/
  Docs/branch-changes/4.0.CHANGES
  Docs/branch-changes/radfunc.CHANGES
  Docs/branch-changes/wannier-merge.CHANGES
  Docs/branch-changes/wannier.CHANGES
  Docs/older-release-notes/
  Docs/older-release-notes/release.notes_3.0
  Docs/older-release-notes/release.notes_3.1
  Docs/older-release-notes/release.notes_3.2
  Docs/older-release-notes/release_notes.4.0-beta
  NOTICE.txt
  Pseudo/README.ATOM
  Src/Libs/LICENSE
  Src/Libs/svd_omm_lapack.f
  Src/MPI/LICENSE
  Src/amn.F90
  Src/broadcast_projections.F
  Src/compute_pw_matrix.F90
  Src/delk.F
  Src/diagonalizeHk.F90
  Src/errorf.f
  Src/fdf/LICENSE
  Src/fsiesta_sockets.F90
  Src/fsockets.f90
  Src/get_kpoints_scale.f90
  Src/iosockets.F90
  Src/ldau.F
  Src/ldau_specs.f
  Src/m_cite.F90
  Src/m_digest_nnkp.F90
  Src/m_fft_gpfa.F
  Src/m_noccbands.f
  Src/m_orderbands.F
  Src/m_overkkneig.F90
  Src/m_planewavematrix.F90
  Src/m_planewavematrixvar.F90
  Src/m_target_stress.F
  Src/m_trialorbitalclass.f90
  Src/m_writedelk.F
  Src/matel_registry.F90
  Src/mmn.F90
  Src/new_matel.f
  Src/randomg.f90
  Src/read_options.F90
  Src/register_rfs.F90
  Src/reordpsi.F
  Src/siesta2wannier90.F90
  Src/sockets.c
  Src/write_inp_wannier.F90
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/au_100.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/au_100.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/au_100.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/au_100.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/au_100.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/au_100.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/au_100.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/au_100.TEIG
  Tests/TranSiesta-TBTrans/copy_to_reference.sh
  Tests/TranSiesta-TBTrans/run_tests.sh
  Tests/ipi-test/
  Tests/ipi-test/README
  Tests/ipi-test/h2o-init.pdb
  Tests/ipi-test/h2o-ipi.fdf
  Tests/ipi-test/h2o-ipi.xml
  Tests/si2x1h-quench/
  Tests/si2x1h-quench/makefile
  Tests/si2x1h-quench/si2x1h-quench.fdf
  Tests/si2x1h-quench/si2x1h-quench.pseudos
  Tests/wannier/
  Tests/wannier/makefile
  Tests/wannier/wannier.fdf
  Tests/wannier/wannier.nnkp
  Tests/wannier/wannier.pseudos
  Util/Gen-basis/local_die.F
  Util/Grid/cdf_laplacian.F90
  Util/Grid/fft3d.f
  Util/Grid/g2c_ng.f
  Util/Grid/local_die.f90
  Util/Grid/m_gridfunc.F90
  Util/Grid/m_struct.f90
  Util/Macroave/Src/local_die.f
  Util/STM/ol-stm/Src/handlers.f
  Util/SiestaSubroutine/SimpleTest/README
  Util/SiestaSubroutine/SimpleTest/socket.fdf
  Util/SiestaSubroutine/SimpleTest/sockets.sh
  Util/Sockets/
  Util/Sockets/Makefile
  Util/Sockets/README
  Util/Sockets/f2fmaster.f90
  Util/Sockets/f2fslave.f90
renamed:
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  Docs/CHANGES.minim => Docs/branch-changes/CHANGES.minim
  Docs/Grid.CHANGES => Docs/branch-changes/Grid.CHANGES
  Docs/KNOWN.ISSUES.BSC-patch => Docs/branch-changes/KNOWN.ISSUES.BSC-patch
  Docs/Mixing.CHANGES => Docs/branch-changes/Mixing.CHANGES
  Docs/TS-npa.CHANGES => Docs/branch-changes/TS-npa.CHANGES
  Docs/TranSiestaUpdate.pdf => Docs/older-release-notes/TranSiestaUpdate.pdf
  Docs/atom-filt+qconf.CHANGES => Docs/branch-changes/atom-filt+qconf.CHANGES
  Docs/fdf.CHANGES => Docs/branch-changes/fdf.CHANGES
  Docs/gga.CHANGES => Docs/branch-changes/gga.CHANGES
  Docs/mixrho.CHANGES => Docs/branch-changes/mixrho.CHANGES
  Docs/rc-4.0.CHANGES => Docs/branch-changes/rc-4.0.CHANGES
  Docs/release.notes_0.11 => Docs/older-release-notes/release.notes_0.11
  Docs/release.notes_0.9 => Docs/older-release-notes/release.notes_0.9
  Docs/release.notes_1.1 => Docs/older-release-notes/release.notes_1.1
  Docs/release.notes_1.3 => Docs/older-release-notes/release.notes_1.3
  Docs/release.notes_2.0 => Docs/older-release-notes/release.notes_2.0
  Docs/timing.CHANGES => Docs/branch-changes/timing.CHANGES
  Src/flib_spline.f90 => Src/interpolation.f90
  Util/COPYRIGHT => Util/COPYING
  Util/SiestaSubroutine/SimpleTest/Src/simple_pipes_parallel.f90 => Util/SiestaSubroutine/SimpleTest/Src/simple_parallel.f90
  Util/Vibra/Src/vibrator.f => Util/Vibra/Src/vibra.f
modified:
  Docs/CHANGES
  Docs/siesta.tex
  Examples/README
  Examples/Vps/README
  README
  Src/Confs/arina-mpi.conf
  Src/Confs/arina-serial.conf
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  Src/Confs/intel9mkl8-safe.conf
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  Src/Confs/matterhorn-gm.conf
  Src/Confs/matterhorn-serial.conf
  Src/Confs/pegasus-mpi.conf
  Src/Fstack.T90
  Src/Include/constr.f
  Src/Libs/README
  Src/Libs/blas.f
  Src/Libs/makefile
  Src/MPI/Makefile
  Src/MPI/kind_explorer.f90
  Src/MPI/mpi.F
  Src/MPI/mpi_siesta.f90
  Src/MPI/mpif2sane.f90
  Src/MPI/timer_mpi.F90
  Src/Makefile
  Src/SiestaXC/atomxc.F90
  Src/SiestaXC/lib-arch.make
  Src/SiestaXC/lib-makefile
  Src/SiestaXC/makefile
  Src/SiestaXC/mesh1d.f90
  Src/SiestaXC/mpi-makefile
  Src/SiestaXC/siestaXC.files
  Src/SiestaXC/siestaxc.F90
  Src/SiestaXC/vdwxc.F90
  Src/SiestaXC/vv_vdwxc.F90
  Src/Sys/DOCUMENTED-TEMPLATE.make
  Src/Sys/arch.make.curie
  Src/Sys/arch.make.fermi
  Src/Sys/arch.make.hermit
  Src/Sys/arch.make.juqueen
  Src/Sys/arch.make.marenostrum
  Src/Sys/arch.make.supermuc
  Src/Sys/arina-mlib.make
  Src/Sys/atto-pgf95-openmpi.make
  Src/Sys/compaq-mpi.make
  Src/Sys/cscs-cray-mpi.make
  Src/Sys/cscs-cray.make
  Src/Sys/cscs-ibm-blanc.make
  Src/Sys/darwin.make
  Src/Sys/finisterrae.make
  Src/Sys/g95-macosx-netcdf.make
  Src/Sys/g95-nolibs.make
  Src/Sys/gfortran-macosx-netcdf.make
  Src/Sys/gfortran-netcdf.make
  Src/Sys/gfortran.make
  Src/Sys/hpcx.make
  Src/Sys/ibm-regatta-p4.make
  Src/Sys/ibmp3-mpi.make
  Src/Sys/ibmp3.make
  Src/Sys/icmab-snake-mpi.make
  Src/Sys/ifort-netcdf.make
  Src/Sys/intel-checks.make
  Src/Sys/intel-mkl.make
  Src/Sys/intel-nolibs.make
  Src/Sys/intel10-openmpi.make
  Src/Sys/intel11-openmpi.make
  Src/Sys/intel9-mkl8.make
  Src/Sys/itanium2-mpi.make
  Src/Sys/itanium2.make
  Src/Sys/macosx-gfortran64-atlas.make
  Src/Sys/macosx-nag-mpi.make
  Src/Sys/macosx-nag.make
  Src/Sys/macosx-openmpi.make
  Src/Sys/macosx-xlf.make
  Src/Sys/nano-intel-mpi-cdf.make
  Src/Sys/nano-intel-mpi.make
  Src/Sys/nano-intel-serial.make
  Src/Sys/nano-intel10-mvapich.make
  Src/Sys/nano-pgf95-serial.make
  Src/Sys/nolibs.make
  Src/Sys/pathscale-mpi.make
  Src/Sys/pathscale.make
  Src/Sys/pgf95-macosx32.make
  Src/Sys/pgf95-matterhorn-gm.make
  Src/Sys/pgf95-matterhorn-mpich.make
  Src/Sys/pgf95-matterhorn-serial.make
  Src/Sys/pgf95-pgimpi.make
  Src/alloc.F90
  Src/arch.make.in
  Src/arw.f
  Src/atm_transfer.f
  Src/atm_types.f
  Src/atmfuncs.f
  Src/atmparams.f
  Src/atom.F
  Src/atom_options.F90
  Src/atomlist.f
  Src/atomlwf.F
  Src/automatic_cell.f
  Src/bands.F
  Src/basis_enthalpy.f90
  Src/basis_io.F
  Src/basis_specs.f
  Src/basis_types.f
  Src/bessph.f
  Src/bonds.f
  Src/born_charge.F
  Src/broadcast_basis.F
  Src/broyden_optim.F
  Src/bsc_cellxc.F
  Src/bsc_xcmod.F
  Src/bsd.f
  Src/cart2frac.f
  Src/cdiag.F
  Src/cell_broyden_optim.F
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  Src/cellsubs.f
  Src/cellxc_mod.F
  Src/cgvc.F
  Src/cgvc_zmatrix.F
  Src/cgwf.F
  Src/chemical.f
  Src/chempot.F
  Src/chkdim.f
  Src/chkgmx.f
  Src/class_Fstack_Pair_Vectors.F90
  Src/class_Pair_Vectors.F90
  Src/class_Vector.F90
  Src/coceri.f
  Src/compute_dm.F
  Src/compute_energies.F90
  Src/compute_max_diff.F
  Src/compute_norm.F
  Src/compute_rhog.F
  Src/conjgr.f
  Src/conjgr_old.f
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  Src/coor.F
  Src/coxmol.f
  Src/cpu_time.f90
  Src/cross.f
  Src/debugmpi.F
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  Src/denmatlomem.F
  Src/densematrix.f
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  Src/die.F
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  Src/dipole.F
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  Src/doping_uniform.F
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  Src/fermid.F
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  Src/fft1d.F
  Src/files.f
  Src/final_H_f_stress.F
  Src/find_kgrid.F
  Src/fire_optim.F
  Src/fixed.F
  Src/forhar.F
  Src/fsiesta_mpi.F90
  Src/fsiesta_pipes.F90
  Src/general.f
  Src/get_target_stress.f
  Src/globalise.F
  Src/gradient.F
  Src/gradientlomem.F
  Src/grdsam.F
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  Src/ibm_pessl.f
  Src/idiag.f
  Src/initatom.f
  Src/initparallel.F
  Src/inver.f
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  Src/iocg.f
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  Src/iofa.f
  Src/iogrid_netcdf.F90
  Src/iokp.f
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  Src/iopipes.F90
  Src/iowfs_netcdf.F90
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  Src/kgrid.F
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  Src/kinefsm.f
  Src/kpoint_convert.f90
  Src/kpoint_grid.F90
  Src/kpoint_pdos.F90
  Src/ksv.f
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  Util/WFS/info_wfsx.f
  Util/WFS/makefile
  Util/WFS/readwf.f
  Util/WFS/readwfx.f
  Util/WFS/wfs2wfsx.f
  Util/WFS/wfsnc2wfsx.F90
  Util/WFS/wfsx2wfs.f
  Util/build_all.sh*
  Util/pdosxml/m_orbital_chooser.f90
  Util/pdosxml/m_pdos.f90
  Util/pdosxml/makefile
  Util/pdosxml/pdosxml.f90
  Util/pseudo-xml/io.f
  Util/pseudo-xml/m_pseudo.f90
  Util/pseudo-xml/m_pseudo_types.f90
  Util/pseudo-xml/makefile
  Util/pseudo-xml/pseudopotential.f
  Util/pseudo-xml/sys.f90
  Util/pseudo-xml/xml2psf.f90
  Util/pseudo-xml/xml2psf_helper.f
  Util/sies2arc/cell.f
  Util/sies2arc/constants
  Util/sies2arc/linepro.f
  Util/sies2arc/sies2arc.f
  Util/sies2arc/uncell.f
  Util/sies2arc/wtof.f
  Util/vpsa2bin.f
  Util/vpsb2asc.f
  version.info
  Docs/branch-changes/rc-4.0.CHANGES
  Src/interpolation.f90
  Util/COPYING
  Util/SiestaSubroutine/SimpleTest/Src/simple_parallel.f90
  Util/Vibra/Src/vibra.f

lp:~siesta-sip/siesta/sip-solver (Linked to a blueprint) 1 Development 2016-04-11 23:10:49 UTC 2016-04-11
496. Added a README file to help for insta...

Author: Murat Keceli
Revision Date: 2016-04-11 23:10:49 UTC

Added a README file to help for installation.

Corrected module name in m_qetsc

lp:~albertog/siesta/trunk-profiling 1 Development 2016-03-02 09:33:06 UTC 2016-03-02
488. Implemented 'dummy' solver for timing...

Author: Alberto Garcia
Revision Date: 2016-03-02 09:33:06 UTC

Implemented 'dummy' solver for timing setup_H et al

By specifying

 solution-method dummy

there is no actual solving for the new DM (DM_in is just
copied over to DM_out) and the scf cycle terminates trivially
without diagonalization. This is useful for timing other
routines in Siesta.

NOTE: There should be no attempts to use other "solving" steps
in the fdf file (such as bands or pdos).

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