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 33 active branches owned by 10 people and 6 teams. There were 35 commits by 5 people in the last month.

Bazaar branches

Name Status Last Modified Last Commit
lp:siesta
Series: trunk
bug 1 Development 2018-01-04 18:49:12 UTC 2018-01-04
658. Merged r834-835, PDOS fixes

Author: Nick Papior
Revision Date: 2018-01-04 18:49:12 UTC

Merged r834-835, PDOS fixes

lp:siesta/4.1
Series: 4.1
1 Development 2018-01-16 12:51:55 UTC 2018-01-16
836. Added TS.Elec.<>.Hartree.Extend to th...

Author: Nick Papior
Revision Date: 2018-01-16 12:51:55 UTC

Added TS.Elec.<>.Hartree.Extend to the manual

Also changed the behaviour by making it a length from the electrode.

Clarified a few things in the manual and updated links.

lp:siesta/4.0
Series: 4.0
bug 2 Mature 2018-01-04 17:22:58 UTC 2018-01-04
553. Possible bugfix for paralleloverk wit...

Author: Nick Papior
Revision Date: 2018-01-04 17:22:58 UTC

Possible bugfix for paralleloverk with k-grid in SCF, and Gamma in PDOS

This is strictly not required in 4.0, but in the later versions this
is necessary.
This commit fixes the inconsistency of updating the "global" parallel-overk.

lp:siesta/psml-support
Series: psml-support
bug(Linked to a blueprint) 1 Development 2017-11-02 10:49:06 UTC 2017-11-02
570. Cosmetic change to xmlf90 handling in...

Author: Alberto Garcia
Revision Date: 2017-11-02 10:49:06 UTC

Cosmetic change to xmlf90 handling in build system

In preparation for the upcoming upgrade to xmlf90's build system,
Siesta's build system no longer relies on a xmlf90.mk file being
present in the library's installation directory.

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:~nickpapior/siesta/4.1-fix-spin (Has a merge proposal) 1 Development 2018-01-05 08:39:00 UTC 2018-01-05
832. Cleaned up non-colinear comments and ...

Author: Nick Papior
Revision Date: 2018-01-05 08:38:43 UTC

Cleaned up non-colinear comments and routines

I have now reworked the diagonalization routines for the
non-colinear methods.
It was apparent to me that the correct formulation was diag2k because

  DM(a,b) = <psi_a|psi_b>, a and b orbital and spin indices

which means that the conjugate has to be taken on the LHS eigenstate.
This was opposite in diag2g, however since the imaginary part is only used
in one of the assignments it was not seen.

In effect, the previous codes had no bugs, but they were not consistent
with the formulation.
I have also clarified this in all comments in both routines.

I have checked tests fe_clust_noncollinear and fe_noncol_kp.

lp:~albertog/siesta/4.1-fix-spin 1 Development 2017-12-21 15:51:55 UTC 2017-12-21
831. Fix nspin in some I/O routines

Author: Alberto Garcia
Revision Date: 2017-12-21 15:51:22 UTC

Fix nspin in some I/O routines

lp:~albertog/siesta/test-siesta-aiida 1 Development 2017-12-20 09:46:05 UTC 2017-12-20 This branch has not been imported yet.
lp:~pablolopez/siesta/siesta 1 Development 2017-12-16 08:11:08 UTC 2017-12-16
654. Insert new keyword for TDRho printing

Author: Pablo Lopez
Revision Date: 2017-12-16 08:11:08 UTC

Insert new keyword for TDRho printing

lp:~albertog/siesta/trunk-species (Has a merge proposal) 1 Development 2017-11-30 13:30:53 UTC 2017-11-30
666. Fix derivative option in kb-generation

Author: Alberto Garcia
Revision Date: 2017-11-30 13:30:53 UTC

Fix derivative option in kb-generation

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/newdynamics 1 Development 2017-10-13 15:03:58 UTC 2017-10-13
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 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
  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:
  Docs/BSC.CHANGES => Docs/branch-changes/BSC.CHANGES
  Docs/CHANGES.charconf => Docs/branch-changes/CHANGES.charconf
  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
  Src/Confs/g95-cdf.conf
  Src/Confs/intel9mkl8-safe.conf
  Src/Confs/macosx-nag-cdf.conf
  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
  Src/cell_fire_optim.F
  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
  Src/constr.f
  Src/coor.F
  Src/coxmol.f
  Src/cpu_time.f90
  Src/cross.f
  Src/debugmpi.F
  Src/denmat.F
  Src/denmatlomem.F
  Src/densematrix.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/die.F
  Src/digcel.f
  Src/dipole.F
  Src/dismin.f
  Src/dnaefs.f
  Src/domain_decom.F
  Src/doping_uniform.F
  Src/dot.f
  Src/dynamics.f
  Src/egandd.F
  Src/eggbox.F
  Src/electrostatic.f
  Src/ener3.F
  Src/ener3lomem.F
  Src/extrapolon.f
  Src/fermid.F
  Src/fft.F
  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
  Src/hsparse.F
  Src/ibm.f
  Src/ibm_pessl.f
  Src/idiag.f
  Src/initatom.f
  Src/initparallel.F
  Src/inver.f
  Src/io.f
  Src/iocg.f
  Src/iodm.F
  Src/iodm_netcdf.F90
  Src/iodmhs_netcdf.F90
  Src/ioeig.f
  Src/iofa.f
  Src/iogrid_netcdf.F90
  Src/iokp.f
  Src/iolwf.F
  Src/iomd.f
  Src/iopipes.F90
  Src/iowfs_netcdf.F90
  Src/ioxv.F
  Src/iozm.F
  Src/ipack.f
  Src/kgrid.F
  Src/kgridinit.F
  Src/kinefsm.f
  Src/kpoint_convert.f90
  Src/kpoint_grid.F90
  Src/kpoint_pdos.F90
  Src/ksv.f
  Src/ksvinit.F
  Src/lenstr.F
  Src/listsc.f
  Src/local_DOS.F
  Src/m_broyddj.f90
  Src/m_broyddj_nocomm.f90
  Src/m_broyden_mixing.f
  Src/m_cell.f
  Src/m_check_supercell.f
  Src/m_convergence.f90
  Src/m_diagon.F
  Src/m_diis.F90
  Src/m_dipol.F90
  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
  Src/m_filter.f90
  Src/m_fire.f90
  Src/m_fire_mixing.f
  Src/m_fire_para.F90
  Src/m_forces.F90
  Src/m_gamma.F90
  Src/m_glob_sparse.F90
  Src/m_history.f90
  Src/m_hs_matrix.f90
  Src/m_hsx.F
  Src/m_io.f
  Src/m_iodm.F
  Src/m_iorho.F
  Src/m_iostruct.f
  Src/m_kinetic.F90
  Src/m_memory.F
  Src/m_mpi_utils.F
  Src/m_ntm.F90
  Src/m_options.f90
  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
  Src/m_svd.F90
  Src/m_timer.F90
  Src/m_ts_aux_rout.F
  Src/m_ts_cctype.f90
  Src/m_ts_contour.f90
  Src/m_ts_electrode.F90
  Src/m_ts_gf.F90
  Src/m_ts_global_vars.f90
  Src/m_ts_in_siesta.F
  Src/m_ts_io.F90
  Src/m_ts_iodm.F
  Src/m_ts_kpoints.F90
  Src/m_ts_options.F90
  Src/m_ts_scattering.F
  Src/m_ts_voltage.F90
  Src/m_wallclock.f90
  Src/m_walltime.f90
  Src/m_zminim.F90
  Src/madelung.f
  Src/md_out.F90
  Src/md_utils.f90
  Src/memory.F
  Src/memoryinfo.F
  Src/mesh.F
  Src/meshcomm.F
  Src/meshdscf.F
  Src/meshphi.F
  Src/meshsubs.F
  Src/metaforce.F
  Src/minvec.f
  Src/mixer.F
  Src/mmio.F
  Src/mneighb.f
  Src/molecularmechanics.F90
  Src/moreParallelSubs.F90
  Src/moremeshsubs.F
  Src/mulliken.F
  Src/naefs.f
  Src/nag.f
  Src/new_dm.F
  Src/nlefsm.f
  Src/normalize_dm.F
  Src/obc.f
  Src/obj_setup.sh
  Src/ofc.f
  Src/old_atmfuncs.f
  Src/on_subs.F
  Src/onmod.F
  Src/optical.F
  Src/ordern.F
  Src/outcell.f
  Src/outcoor.f
  Src/overfsm.f
  Src/overlap.f
  Src/parallel.F
  Src/parallelsubs.F
  Src/parsing.f
  Src/paste.f
  Src/pdos.F
  Src/pdosg.F
  Src/pdosk.F
  Src/pdoskp.F
  Src/periodic_table.f
  Src/phirphi.f
  Src/phirphi_opt.f
  Src/pixmol.f
  Src/plcharge.F
  Src/poison.F
  Src/post_scf_work.F
  Src/precision.F
  Src/printmatrix.F
  Src/projected_DOS.F
  Src/propor.f
  Src/proximity_check.F
  Src/pseudopotential.f
  Src/pspltm1.F
  Src/pxf.F90
  Src/qsort.F
  Src/radfft.f
  Src/radial.f
  Src/rdiag.F
  Src/read_xc_info.F
  Src/readsp.F
  Src/reclat.f
  Src/redcel.F
  Src/reinit.F
  Src/remove_intramol_pressure.f90
  Src/reoptical.F
  Src/reord.f
  Src/rhofft.F
  Src/rhooda.F
  Src/rhoofd.F
  Src/rhoofdsp.f
  Src/save_density_matrix.F
  Src/savepsi.F
  Src/scfconvergence_test.F
  Src/schecomm.F
  Src/setatomnodes.F
  Src/setspatial.f
  Src/setup_H0.F
  Src/setup_hamiltonian.F
  Src/setup_kscell.F
  Src/setup_ordern_indexes.F90
  Src/sgi.f
  Src/shaper.f
  Src/show_distribution.f
  Src/siesta.F
  Src/siesta_analysis.F
  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:~javier-junquera/siesta/lowdin 1 Development 2017-10-11 14:50:32 UTC 2017-10-11
637. Merged r772-779

Author: Nick Papior
Revision Date: 2017-10-10 19:49:27 UTC

Merged r772-779

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:~nickpapior/siesta/4.1-mulliken 1 Development 2017-10-07 10:00:30 UTC 2017-10-07
642. Updated 4.1 branch

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

Updated 4.1 branch

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).

133 of 33 results
You can't create new branches for Siesta.