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 3 active reviews.

Siesta has 51 active branches owned by 14 people and 7 teams. There were 103 commits by 7 people in the last month.

Bazaar branches

Name Status Last Modified Last Commit
lp:siesta
Series: trunk
bug 1 Development 2019-02-13 17:49:42 UTC 2019-02-13
761. Merged r1067, merged faster bloch exp...

Author: Nick Papior
Revision Date: 2019-02-13 17:49:42 UTC

Merged r1067, merged faster bloch expansion for TS/TBT

lp:siesta/4.1
Series: 4.1
bug 1 Development 2019-02-13 17:39:22 UTC 2019-02-13
1067. Added a new Bloch-expansion algorithm...

Author: Nick Papior
Revision Date: 2019-02-13 17:39:22 UTC

Added a new Bloch-expansion algorithm

It does exactly the same thing but is somewhere between 1 and 2 orders of
magnitudes faster.

The reason is that the Bloch-expansion has a Toeplitz structure allowing for
reduced calculations and copying data around. This is now being done at
two levels:

1) For Bloch expansions along 1 dimension we have an efficient algorithm.
2) For Bloch expansions along 2 dimensions we have an efficient algorithm.

Both are also better parallelized using OpenMP. Even for simple Bloch expanions
of ~5 I see a halving of execution time of the methods. This could potentially be
very important for large scale TB calculations, but also for regular TS calculations.

This also adds warnings when using the repetition of bloch expansion since
the algorithm only works for tiling constructs. Hence, when going from repeating
to tiling one would find an even larger performance improvement.

Added a better error message when the electrode coordinates are not coinciding.
A direct comparison between the device and electrode coordinates are
now being done.

lp:siesta/4.0
Series: 4.0
bug 2 Mature 2019-02-11 16:36:09 UTC 2019-02-11
591. Increase flexibility in the handling ...

Author: Alberto Garcia
Revision Date: 2019-02-11 16:36:09 UTC

Increase flexibility in the handling of pseudopotentials

* The maximum l for KB projectors is now automatically set to the
highest l in the pseudopotential file. The program will stop only if
there are not enough l-channels to construct all the PAOs needed with
the appropriate semilocal pseudopotentials.

* The reading of the PS.KB-projectors block has been made more robust,
actually allowing missing reference-energy lines. 'nkbmx' has been
increased to 3 in 'atmparams'.

(+ Fix for remaining problem in assignment of n-quantum number to
polarization orbitals. Removal of dead code.)

(+ Fix for duplicate symbols in Util/Gen-basis)

lp:siesta/psml-support
Series: psml-support
bug(Linked to a blueprint) 1 Development 2019-02-13 14:32:13 UTC 2019-02-13
604. Sync to trunk-760: Fix allocation for...

Author: Alberto Garcia
Revision Date: 2019-02-13 14:32:13 UTC

Sync to trunk-760: Fix allocation for Bessel orbitals

lp:~javier-junquera/siesta/lowdin 1 Development 2019-02-15 19:04:32 UTC 2019-02-15
676. Documentantion for M_mn and A_mn in d...

Author: Javier Junquera
Revision Date: 2019-02-15 19:04:32 UTC

Documentantion for M_mn and A_mn in doxygen added

lp:~albertog/siesta/4.1-wfs 1 Development 2019-02-15 15:50:41 UTC 2019-02-15
1071. Fix bug in eo argument. Fat-bands work

Author: Alberto Garcia
Revision Date: 2019-02-15 15:50:41 UTC

Fix bug in eo argument. Fat-bands work

lp:~javier-junquera/siesta/lowdin-psml 1 Development 2019-02-14 13:10:58 UTC 2019-02-14
610. Change in the name of some input vari...

Author: Javier Junquera
Revision Date: 2019-02-14 13:10:58 UTC

Change in the name of some input variables from Lowdin to Wannier

lp:~nickpapior/siesta/low-D-stress (Has a merge proposal) 1 Development 2019-02-14 10:00:51 UTC 2019-02-14
1070. Added 1D and 2D stress tensor calcula...

Author: Nick Papior
Revision Date: 2019-02-14 10:00:14 UTC

Added 1D and 2D stress tensor calculations

The problem with low-D materials is that stress is "per volume",
but since vacuum is independent in a slab calculation the stress will
be variable depending on the amount of vacuum.

What one *really* should do is to use the volume of the slab along the
vacuum direction so it may be fixed depending on the extend of the slab.
This poses additional problems since how do you decide the slab thickness?
- vdW bond-lengths
- orbital radii
- or 3rd?

This amends output to do the simplest thing but forces users to do post-processing.
The vacuum region is divided out and thus change the units depending on the dimensionality.
- 2D == eV/Ang^2
- 1D == eV/Ang

Then the user can them-selves determine the actual height/area of the slab/chain.

Note that the regular stress tensors are still printed out, but now an additional
block is added.

TODO: these stress's should probably be the ones used for relaxations and var-cell
      calculations?

lp:~albertog/siesta/trunk-elsi-dm 1 Development 2019-02-13 14:34:14 UTC 2019-02-13
698. Sync to trunk-760: Fix allocation for...

Author: Alberto Garcia
Revision Date: 2019-02-13 14:34:14 UTC

Sync to trunk-760: Fix allocation for Bessel orbitals

lp:~pouillon/siesta/lowdin-psml 1 Development 2019-02-05 12:23:45 UTC 2019-02-05
603. Merged lp:~javier-junquera/siesta/low...

Author: Yann Pouillon
Revision Date: 2019-02-05 12:23:45 UTC

Merged lp:~javier-junquera/siesta/lowdin-psml/605

lp:~pablolopez/siesta/propagators 1 Development 2019-01-29 13:16:23 UTC 2019-01-29
759. Bug fix in previous extrapolation scheme

Author: Pablo Lopez
Revision Date: 2019-01-29 13:16:23 UTC

Bug fix in previous extrapolation scheme

lp:~pablolopez/siesta/psolver 1 Development 2019-01-22 20:05:04 UTC 2019-01-22
759. Bug fix of paralle/serial compilations

Author: Pablo Lopez
Revision Date: 2019-01-22 20:05:04 UTC

Bug fix of paralle/serial compilations

lp:~nickpapior/siesta/trunk-bulk-bias 0 Experimental 2019-01-22 08:02:30 UTC 2019-01-22
713. Merged trunk 755

Author: Nick Papior
Revision Date: 2019-01-22 08:02:30 UTC

Merged trunk 755

lp:~gonzooznog/siesta/spglib-inclusion 1 Development 2019-01-17 15:05:53 UTC 2019-01-17
481. merged trunk

Author: matthieu verstraete
Revision Date: 2019-01-17 15:05:53 UTC

merged trunk

lp:~garsua/siesta/trunk-elsi-dm (Has a merge proposal) 1 Development 2019-01-16 10:53:11 UTC 2019-01-16
696. Cosmetic changes on m_elsi_interface....

Author: Victor GS
Revision Date: 2019-01-16 10:44:43 UTC

Cosmetic changes on m_elsi_interface.F90
- Removed "use fdf, only: fdf_get" from elsi_real_solver and elsi_complex_solver subroutines
- Unindented lines from 401 to 510 (in elsi_real_solver) and from 1351 to 1460 (in elsi_complex_solver)

lp:~linres/siesta/linres-parallel 1 Development 2018-12-19 16:42:54 UTC 2018-12-19
666. Modularized delrhog in the same way a...

Author: Sergio Illera Developer
Revision Date: 2018-12-19 16:42:54 UTC

Modularized delrhog in the same way as delrhok: delrhog and delEg for a standard scf call and for the last call.

m_delrhog and m_delrhok some variable cleaning...

delrho: addapted the callings for the new subrotuines.

m_delrhok: solved bugs in some alloc-dealloc name mismatches

Makefile: dependencies updated.

delrhokp: the funcion dstepf (fermi function derivative) is not accesible from public scheme.
Changed.

Updated the LR_tests and its solutions.

lp:~dikan.va/siesta/edens 1 Development 2018-12-12 15:22:53 UTC 2018-12-12
735. Skip virtual step for K components ou...

Author: Vladimir Dikan
Revision Date: 2018-12-12 15:22:53 UTC

Skip virtual step for K components output

lp:~rraffiu/siesta/tddft03 1 Development 2018-12-05 06:56:37 UTC 2018-12-05
732. Added different options for matrix in...

Author: Rafi Ullah
Revision Date: 2018-12-05 06:51:48 UTC

Added different options for matrix inversion in Crank-Nicolson algorithm

modified:

  Src/cranknic_evolg.F90
  Src/m_inversemm.F90
  Src/read_options.F90
  Src/siesta_options.F90

lp:~roberto-robles/siesta/trunk_spin-texture_merge (Has a merge proposal) 1 Development 2018-11-15 15:19:53 UTC 2018-11-15
747. Calculation of spin texture added.

Author: Roberto Robles
Revision Date: 2018-11-15 15:19:53 UTC

Calculation of spin texture added.

lp:~albertog/siesta/psml-xc 1 Development 2018-11-03 23:36:37 UTC 2018-11-03
604. Fuller support for xc handles and str...

Author: Alberto Garcia
Revision Date: 2018-11-03 23:36:37 UTC

Fuller support for xc handles and streamlined logic

Second step in the conversion, including Util.

XC mode is still "strict": based on pseudopotential information.
More options will be given later.

lp:~javier-junquera/siesta/netcharge-plane 1 Development 2018-10-24 11:40:26 UTC 2018-10-24
594. Siesta-PSML-R1 release

Author: Alberto Garcia
Revision Date: 2018-06-28 14:02:59 UTC

Siesta-PSML-R1 release

lp:~albertog/siesta/siesta-max 1 Development 2018-10-22 21:30:28 UTC 2018-10-22
601. Wrap MPI check on number of procs for...

Author: Alberto Garcia
Revision Date: 2018-10-10 13:52:33 UTC

Wrap MPI check on number of procs for ELSI solver

lp:~dikan.va/siesta/hartree 1 Development 2018-09-13 16:20:06 UTC 2018-09-13
713. corrected execution. added fdf switch

Author: Vladimir Dikan
Revision Date: 2018-09-13 16:20:06 UTC

corrected execution. added fdf switch

lp:~dikan.va/siesta/ford 1 Development 2018-07-12 11:21:36 UTC 2018-07-12
682. switched to official ford 6.0.0

Author: Vladimir Dikan
Revision Date: 2018-07-12 11:21:36 UTC

switched to official ford 6.0.0

lp:~albertog/siesta/ag-linres 1 Development 2018-06-29 13:50:14 UTC 2018-06-29
658. Merge rev 658 from linres-parallel: m...

Author: Alberto Garcia
Revision Date: 2018-06-29 13:50:14 UTC

Merge rev 658 from linres-parallel: more documentation

- Added a libxc test in LR_TESTS
- Updated the manual and README_LINRES_LIBXC

lp:~albertog/siesta/trunk-edens 1 Development 2018-06-19 08:26:43 UTC 2018-06-19
704. Use ebs_density internal routine in d...

Author: Alberto Garcia
Revision Date: 2018-06-19 08:26:43 UTC

Use ebs_density internal routine in dhscf

lp:~pablolopez/siesta/md_formats 1 Development 2018-05-14 09:38:16 UTC 2018-05-14
695. Merged r905-909, small fixes here and...

Author: Nick Papior
Revision Date: 2018-05-07 07:42:09 UTC

Merged r905-909, small fixes here and there, improved print-out for ts

lp:~nickpapior/siesta/4.1-mulliken 1 Development 2018-04-17 13:35:57 UTC 2018-04-17
646. Fixed error in calculation of S in NC...

Author: Nick Papior
Revision Date: 2018-04-17 13:35:57 UTC

Fixed error in calculation of S in NC calculations

lp:~jose-soler/siesta/newdynamics 1 Development 2018-03-01 10:59:32 UTC 2018-03-01
469. Merged with trunk-661

Author: Jose M Soler
Revision Date: 2018-03-01 10:59:32 UTC

Merged with trunk-661

lp:~albertog/siesta/elsi-integration 1 Development 2018-02-09 11:43:54 UTC 2018-02-09
664. Implement a first version of broadeni...

Author: Alberto Garcia
Revision Date: 2018-02-09 11:43:54 UTC

Implement a first version of broadening

Use the ELSI customization options to request FERMI broadening.
I am not sure about the units or the exact meaning of the 'width'.

How do we get the electronic entropy from ELSI?

(+ remove the check of summing the energy over spins -- it is not
needed)

lp:~pouillon/siesta/trunk 1 Development 2018-01-18 15:53:49 UTC 2018-01-18
662. Wrote documentation for the YAML outp...

Author: Yann Pouillon
Revision Date: 2018-01-18 15:53:49 UTC

Wrote documentation for the YAML output generation and analysis

lp:~kovalp/siesta/trunk_psml_sg_cc 1 Development 2018-01-13 03:29:57 UTC 2018-01-13
630. README about decommissioning this branch

Author: Petr Koval
Revision Date: 2018-01-13 03:29:57 UTC

README about decommissioning this branch

lp:~kovalp/siesta/psml-support-sg_cc 1 Development 2018-01-13 03:25:51 UTC 2018-01-13
572. small readme about split gauss correl...

Author: Petr Koval
Revision Date: 2018-01-13 03:25:51 UTC

small readme about split gauss correlation-consistent basis set and installation dependencies

lp:~albertog/siesta/trunk-elsi 0 Experimental 2017-10-27 13:51:38 UTC 2017-10-27
624. Update to Oct 22, 2017 gitlab version...

Author: Alberto Garcia
Revision Date: 2017-10-27 13:51:38 UTC

Update to Oct 22, 2017 gitlab version

- Update calls to customization routines
- Update library list in link statement

lp:~jose-soler/siesta/symmetry 1 Development 2017-10-13 15:03:34 UTC 2017-10-13
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
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  Pseudo/atom/charge.h
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  Pseudo/atom/coeffs.h
  Pseudo/atom/compat.h
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  Pseudo/atom/elecpot.h
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  Pseudo/atom/etotal.f
  Pseudo/atom/exchng.f
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  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
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  Pseudo/atom/input.h
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  Pseudo/atom/linear.h
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  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
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  Pseudo/atom/wf.f
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  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/
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  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
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  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/
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  Tests/wannier/wannier.fdf
  Tests/wannier/wannier.nnkp
  Tests/wannier/wannier.pseudos
  Util/Gen-basis/local_die.F
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  Util/Grid/fft3d.f
  Util/Grid/g2c_ng.f
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  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
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  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/matterhorn-serial.conf
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  Src/MPI/timer_mpi.F90
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  Src/SiestaXC/lib-makefile
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  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
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  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
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  Src/Sys/macosx-xlf.make
  Src/Sys/nano-intel-mpi-cdf.make
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  Src/Sys/nano-intel-serial.make
  Src/Sys/nano-intel10-mvapich.make
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  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
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  Src/class_Fstack_Pair_Vectors.F90
  Src/class_Pair_Vectors.F90
  Src/class_Vector.F90
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  Src/lenstr.F
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  Src/m_broyddj.f90
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  Src/m_dminim.F90
  Src/m_dscfcomm.F
  Src/m_efield.F
  Src/m_energies.F90
  Src/m_eo.F90
  Src/m_fdf_global.F90
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  Src/m_partial_charges.F
  Src/m_pulay.F90
  Src/m_rhog.F90
  Src/m_rmaxh.F90
  Src/m_sparse.F
  Src/m_spin.F90
  Src/m_steps.F90
  Src/m_stress.F90
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  Src/m_ts_cctype.f90
  Src/m_ts_contour.f90
  Src/m_ts_electrode.F90
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  Src/m_ts_io.F90
  Src/m_ts_iodm.F
  Src/m_ts_kpoints.F90
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  Src/m_ts_scattering.F
  Src/m_ts_voltage.F90
  Src/m_wallclock.f90
  Src/m_walltime.f90
  Src/m_zminim.F90
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  Src/memoryinfo.F
  Src/mesh.F
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  Src/meshdscf.F
  Src/meshphi.F
  Src/meshsubs.F
  Src/metaforce.F
  Src/minvec.f
  Src/mixer.F
  Src/mmio.F
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  Src/molecularmechanics.F90
  Src/moreParallelSubs.F90
  Src/moremeshsubs.F
  Src/mulliken.F
  Src/naefs.f
  Src/nag.f
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  Src/nlefsm.f
  Src/normalize_dm.F
  Src/obc.f
  Src/obj_setup.sh
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  Src/old_atmfuncs.f
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  Src/onmod.F
  Src/optical.F
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  Src/outcell.f
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  Src/parallel.F
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  Src/periodic_table.f
  Src/phirphi.f
  Src/phirphi_opt.f
  Src/pixmol.f
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  Src/pseudopotential.f
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  Src/read_xc_info.F
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  Src/save_density_matrix.F
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  Src/scfconvergence_test.F
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  Src/siesta_cml.f90
  Src/siesta_cmlsubs.F90
  Src/siesta_end.F
  Src/siesta_forces.F
  Src/siesta_geom.F90
  Src/siesta_init.F
  Src/siesta_master.f90
  Src/siesta_move.F
  Src/siesta_options.F90
  Src/sorting.f
  Src/sparse_matrices.F
  Src/spatial.F
  Src/spher_harm.f
  Src/state_analysis.F
  Src/state_init.F
  Src/struct_init.F
  Src/sys.F
  Src/t3e.f
  Src/timer.F90
  Src/timer_tree.f90
  Src/timestamp.f90
  Src/transition_rate.F
  Src/ts_init.F90
  Src/ts_show_regions.f90
  Src/typecell.f
  Src/uncell.f
  Src/units.f90
  Src/vacuum_level.f90
  Src/version.F90
  Src/vmat.F
  Src/vmatsp.f
  Src/vmb.F
  Src/volcel.f
  Src/write_md_record.F
  Src/write_orb_indx.f90
  Src/write_raw_efs.f90
  Src/write_subs.F
  Src/writewave.F
  Src/xc.f
  Src/xlf.f
  Src/xml.f
  Src/xmlparser/makefile
  Src/zm_broyden_optim.F
  Src/zm_fire_optim.F
  Src/zmatrix.F
  Tests/Makefile
  Tests/README
  Tests/Reference/OMM_h2o.out
  Tests/Reference/OMM_si.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/bulk_au_111.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au/bulk_au_111.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_au/bulk_au_111.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au/bulk_au_111.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/elec_au_111_abc.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/tbt_au_111_capacitor.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/tbt_bulk_au_111.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/au_100.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/elec_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100/tbt_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/au_100.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/elec_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_0.25V/tbt_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/au_100.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/elec_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition/tbt_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/au_100.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/elec_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/tbt_au_100.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/au_111_capacitor.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/au_111_capacitor.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/au_111_capacitor.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/au_111_capacitor.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/elec_au_111_abc.out
  Tests/Reference/TranSiesta-TBTrans/ts_au_repetition/tbt_au_111_capacitor.out
  Tests/Reference/TranSiesta-TBTrans/ts_fast/scat.fast.AVTRANS
  Tests/Reference/TranSiesta-TBTrans/ts_fast/scat.fast.TEIG
  Tests/Reference/TranSiesta-TBTrans/ts_fast/scat.fast.TRANS
  Tests/Reference/TranSiesta-TBTrans/ts_fast/ts_fast_elec.out
  Tests/Reference/TranSiesta-TBTrans/ts_fast/ts_fast_scat.out
  Tests/Reference/TranSiesta-TBTrans/ts_fast/ts_fast_tbt.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/chargeconf-h2o.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_am05.out
  Tests/Reference/h2o_basis.out
  Tests/Reference/h2o_dos.out
  Tests/Reference/h2o_filteret_basis.out
  Tests/Reference/h2o_findp_bug.out
  Tests/Reference/h2o_op_broyden.out
  Tests/Reference/h2o_orderN.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_fatbands.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/TranSiesta-TBTrans/README
  Tests/cmp_digest.sh
  Tests/partial/README
  Tests/test.mk
  Tutorials/Pseudos/README
  Tutorials/README
  Util/Bands/Makefile
  Util/Bands/README
  Util/Bands/eigfat2plot.f90
  Util/Bands/gnubands.f
  Util/Bands/new.gnubands.f90
  Util/COOP/Makefile
  Util/COOP/dm_creator.F90
  Util/COOP/fat.f90
  Util/COOP/io.f
  Util/COOP/io_hs.f90
  Util/COOP/iodm_netcdf.F90
  Util/COOP/main_vars.f90
  Util/COOP/mprop.f90
  Util/COOP/orbital_set.f90
  Util/COOP/read_curves.f90
  Util/COOP/subs.f90
  Util/COOP/sys_local.f90
  Util/COOP/units.f90
  Util/COOP/write_dm.f
  Util/Contour/grid1d.f
  Util/Contour/grid2d.f
  Util/Contrib/APostnikov/itochar.f
  Util/Denchar/Src/Makefile
  Util/Denchar/Src/atompla.f
  Util/Denchar/Src/colinear.f
  Util/Denchar/Src/denchar.f
  Util/Denchar/Src/itochar.f
  Util/Denchar/Src/length.f
  Util/Denchar/Src/local_reinit.f
  Util/Denchar/Src/matvect.f
  Util/Denchar/Src/neighb.f
  Util/Denchar/Src/planed.f
  Util/Denchar/Src/ranger.f
  Util/Denchar/Src/readpla.f
  Util/Denchar/Src/readsts.f
  Util/Denchar/Src/readwaves.f
  Util/Denchar/Src/readwavesx.f
  Util/Denchar/Src/redata_denchar.f
  Util/Denchar/Src/rhoofr.f
  Util/Denchar/Src/stsofr.f
  Util/Denchar/Src/timer_local.f
  Util/Denchar/Src/wavofr.f
  Util/Denchar/Src/wrout.f
  Util/DensityMatrix/cdf2dm.F90
  Util/DensityMatrix/dm2cdf.F90
  Util/DensityMatrix/dmfilter.f90
  Util/DensityMatrix/makefile
  Util/Eig2DOS/Eig2DOS.f90
  Util/Eig2DOS/Makefile
  Util/Eig2DOS/original.eig2dos.f
  Util/Gen-basis/Makefile
  Util/Gen-basis/gen-basis.F
  Util/Gen-basis/ioncat.f
  Util/Grid/README
  Util/Grid/cdf2grid.F90
  Util/Grid/cdf2xsf.F90
  Util/Grid/cdf_diff.F90
  Util/Grid/cdf_fft.F90
  Util/Grid/cdfget.F90
  Util/Grid/grid2cdf.F90
  Util/Grid/grid2cube.f
  Util/Grid/grid2val.F
  Util/Grid/grid_rotate.F90
  Util/Grid/grid_supercell.F90
  Util/Grid/m_grid.F90
  Util/Grid/makefile
  Util/HSX/hs2hsx.f90
  Util/HSX/hsx2hs.f90
  Util/HSX/hsx_m.f90
  Util/HSX/iohs.F
  Util/HSX/makefile
  Util/Helpers/Makefile
  Util/Helpers/get_chem_labels.f90
  Util/JobList/Src/Makefile
  Util/JobList/Src/countJobs.f90
  Util/JobList/Src/getResults.f90
  Util/JobList/Src/horizontal.f90
  Util/JobList/Src/jobList.f90
  Util/JobList/Src/runJobs.f90
  Util/MPI_test/Makefile
  Util/MPI_test/mpi_test.F90
  Util/Macroave/Src/Makefile
  Util/Macroave/Src/defs_basis.f90
  Util/Macroave/Src/defs_common.f90
  Util/Macroave/Src/hdr_io.f90
  Util/Macroave/Src/io.f
  Util/Macroave/Src/iorho.f
  Util/Macroave/Src/macroave.f
  Util/Macroave/Src/paste.f
  Util/Macroave/Src/permute.F
  Util/Macroave/Src/surpla.f
  Util/Macroave/Src/thetaft.f
  Util/Macroave/Src/volcel.f
  Util/ON/lwf2cdf.F90
  Util/ON/makefile
  Util/Optical/input.f
  Util/Optical/optical.f
  Util/Optimizer/Makefile
  Util/Optimizer/amoeba.f
  Util/Optimizer/io.f
  Util/Optimizer/minimizer.f90
  Util/Optimizer/parse.f
  Util/Optimizer/precision.f90
  Util/Optimizer/simplex.f90
  Util/Optimizer/swarm.f90
  Util/Optimizer/sys.f
  Util/Optimizer/vars_module.f90
  Util/Plrho/icolor.f
  Util/Plrho/iorho.f
  Util/Plrho/paste.f
  Util/Plrho/platom.f
  Util/Plrho/plin3d.f
  Util/Plrho/plrho.f
  Util/Plrho/plrho.f77
  Util/Plrho/plrho.h
  Util/Plrho/plsurf.f
  Util/Plrho/pltr3d.f
  Util/Plrho/ray.f
  Util/Plrho/rotate.f
  Util/Projections/makefile
  Util/Projections/orbmol_proj.f90
  Util/PyAtom/atom.py
  Util/PyAtom/kb.biggles.py
  Util/PyAtom/kb.gnuplot.py
  Util/PyAtom/local.biggles.py
  Util/PyAtom/orb.biggles.py
  Util/PyAtom/orb.gnuplot.py
  Util/PyAtom/pdos.py
  Util/README
  Util/STM/ol-stm/Src/Makefile
  Util/STM/ol-stm/Src/OldVersions/stmNegativo.f
  Util/STM/ol-stm/Src/OldVersions/stmsave.f
  Util/STM/ol-stm/Src/atompla.f
  Util/STM/ol-stm/Src/bsd.f
  Util/STM/ol-stm/Src/extrapolate.f
  Util/STM/ol-stm/Src/fftw3_mymod.f90
  Util/STM/ol-stm/Src/itochar.f
  Util/STM/ol-stm/Src/length.f
  Util/STM/ol-stm/Src/mainstm.F
  Util/STM/ol-stm/Src/matvect.f
  Util/STM/ol-stm/Src/neighb.f
  Util/STM/ol-stm/Src/ranger.f
  Util/STM/ol-stm/Src/readstm.f
  Util/STM/ol-stm/Src/readsts.f
  Util/STM/ol-stm/Src/readwaves.f
  Util/STM/ol-stm/Src/redata.f
  Util/STM/ol-stm/Src/reinitstm.f
  Util/STM/ol-stm/Src/stm.f
  Util/STM/ol-stm/Src/vacpot.f
  Util/STM/ol-stm/Src/wrout.f
  Util/STM/simple-stm/Makefile
  Util/STM/simple-stm/plstm.f
  Util/SiestaSubroutine/FmixMD/Src/Makefile
  Util/SiestaSubroutine/FmixMD/Src/driver.f90
  Util/SiestaSubroutine/FmixMD/Src/fmixmd.f90
  Util/SiestaSubroutine/FmixMD/Src/para.f90
  Util/SiestaSubroutine/FmixMD/Src/sample.f90
  Util/SiestaSubroutine/FmixMD/Src/simple.f90
  Util/SiestaSubroutine/ProtoNEB/Src/Makefile
  Util/SiestaSubroutine/ProtoNEB/Src/protoNEB.F90
  Util/SiestaSubroutine/README
  Util/SiestaSubroutine/SimpleTest/Src/Makefile
  Util/SiestaSubroutine/SimpleTest/Src/phonons.f90
  Util/SiestaSubroutine/SimpleTest/Src/simple_mpi_parallel.f90
  Util/SiestaSubroutine/SimpleTest/Src/simple_serial.f90
  Util/SiestaSubroutine/SimpleTest/h2o.fdf
  Util/SiestaSubroutine/SimpleTest/test.sh
  Util/TBTrans/Lowdin.F
  Util/TBTrans/Makefile
  Util/TBTrans/TSiohs.F
  Util/TBTrans/calc_green.F
  Util/TBTrans/cdiag_local.f
  Util/TBTrans/cont.F
  Util/TBTrans/csolve.f
  Util/TBTrans/getsfe.F
  Util/TBTrans/green4.F
  Util/TBTrans/greeninp.F
  Util/TBTrans/greensub.F
  Util/TBTrans/hamil2.F
  Util/TBTrans/helpers.f
  Util/TBTrans/m_tbt_gf.F90
  Util/TBTrans/m_tbt_kpts.F90
  Util/TBTrans/m_tbt_options.F90
  Util/TBTrans/matsqrt.F
  Util/TBTrans/mkCplxContour.F
  Util/TBTrans/mkRealContour.F
  Util/TBTrans/mkqgrid.f
  Util/TBTrans/mtsqrtSYM.f
  Util/TBTrans/readTSHScdf.F
  Util/TBTrans/read_green.F
  Util/TBTrans/reinit_tb.F
  Util/TBTrans/sethhm2.F
  Util/TBTrans/setupcontour.F
  Util/TBTrans/setupkham2.F
  Util/TBTrans/tbtrans.F
  Util/TBTrans/teigchana.F
  Util/TBTrans/transmission.F
  Util/TBTrans/tsread2.F
  Util/TBTrans_rep/Makefile
  Util/TBTrans_rep/atompdos.F90
  Util/TBTrans_rep/coop.F90
  Util/TBTrans_rep/m_lowdin.f90
  Util/TBTrans_rep/m_tbt_iotshs.F90
  Util/TBTrans_rep/m_tbt_kpoints.F90
  Util/TBTrans_rep/m_tbt_options.F90
  Util/TBTrans_rep/m_tbt_out.f90
  Util/TBTrans_rep/m_tbt_read_tshs.F90
  Util/TBTrans_rep/tbt_init.F90
  Util/TBTrans_rep/tbt_reinit.F90
  Util/TBTrans_rep/tbtrans.F90
  Util/TBTrans_rep/transmission.f90
  Util/TBTrans_rep/tt_eig.f90
  Util/VCA/Makefile
  Util/VCA/fractional.f
  Util/VCA/mixps.f
  Util/Vibra/Docs/CHANGES
  Util/Vibra/Docs/vibra.tex
  Util/Vibra/Examples/README
  Util/Vibra/Examples/si54.bands
  Util/Vibra/Examples/si54.fdf
  Util/Vibra/Src/Makefile
  Util/Vibra/Src/chkdim.f
  Util/Vibra/Src/fcbuild.f
  Util/Vibra/Src/hermdp.f
  Util/Vibra/Src/io.f
  Util/Vibra/Src/klines.f
  Util/Vibra/Src/outbands.f
  Util/Vibra/Src/parse.f
  Util/Vibra/Src/paste.f
  Util/Vibra/Src/reclat.f
  Util/Vibra/Src/recoor.f
  Util/Vibra/Src/vibra.h
  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-poisson/siesta/poisson (Linked to a blueprint) 1 Development 2017-10-12 17:00:15 UTC 2017-10-12
606. working in progress...

Author: Pedro Brandimarte
Revision Date: 2017-10-12 16:38:06 UTC

working in progress...

lp:~siesta-spinctm/siesta/spinctm 1 Development 2017-10-12 15:36:17 UTC 2017-10-12
532. working in progress...

Author: Pedro Brandimarte
Revision Date: 2017-10-12 15:15:33 UTC

working in progress...

lp:~siesta-paw/siesta/paw 1 Development 2017-10-08 14:54:02 UTC 2017-10-08
554. Remove m_paw_hsparse from Makefile

Author: Alberto Garcia
Revision Date: 2016-10-06 12:11:11 UTC

Remove m_paw_hsparse from Makefile

lp:~nickpapior/siesta/make 1 Development 2017-10-08 10:46:59 UTC 2017-10-08
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:~nickpapior/siesta/esm (Linked to a blueprint) 1 Development 2017-10-08 10:28:28 UTC 2017-10-08
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:~nickpapior/siesta/trunk-buds 1 Development 2017-10-08 10:27:41 UTC 2017-10-08
619. Merged trunk r616-617

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

Merged trunk r616-617

lp:~albertog/siesta/trunk-nossi-mg 1 Development 2017-10-08 07:56:05 UTC 2017-10-08
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/trunk-precision 1 Development 2017-10-07 10:21:58 UTC 2017-10-07
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:~miguel-pruneda/siesta/linres-parallel 1 Development 2017-09-29 14:54:50 UTC 2017-09-29
636. A few changes in delrho, and related ...

Author: Miguel Pruneda
Revision Date: 2017-09-29 14:43:09 UTC

A few changes in delrho, and related subroutines

lp:~siesta-maint/siesta/max-r2 1 Development 2017-09-21 12:40:10 UTC 2017-09-21
635. Use LRFC extension for linear-respons...

Author: Alberto Garcia
Revision Date: 2017-09-21 12:40:10 UTC

Use LRFC extension for linear-response FC file

* Use the extension 'LRFC' for the force-constant file produced by the
  linear-response subsystem.

* Update the BN_linres example.

Other changes to the code (Thanks to Sergio Illera):

* linresscf.f: new call to dhinit.
               dDscf and dEscf set to zero for restarting purposes.

* dhinit.f: deleted dDscf and dEscf arguments, as they are not needed.

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_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:~kovalp/siesta/siesta (Linked to a blueprint) 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:~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-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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