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

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Siesta has 5 active reviews.

Siesta has 21 active branches owned by 7 people and 5 teams. There were 105 commits by 8 people in the last month.

Bazaar branches

Name Status Last Modified Last Commit
lp:siesta
Series: trunk
bug(Linked to a blueprint) 1 Development 2017-02-15 20:41:11 UTC 2017-02-15
605. Bugfix for first wrapping due to move...

Author: Nick Papior
Revision Date: 2017-02-15 20:41:11 UTC

Bugfix for first wrapping due to movement of if-block

The if-statement with the first check was not needed.
Now it correctly instantiaties the convergence checks.

lp:siesta/4.1
Series: 4.1
bug 1 Development 2017-02-21 07:39:26 UTC 2017-02-21
684. Merged 4.0 r519

Author: Nick Papior
Revision Date: 2017-02-21 07:39:26 UTC

Merged 4.0 r519

lp:siesta/4.0
Series: 4.0
bug 2 Mature 2017-02-21 07:36:44 UTC 2017-02-21
519. Forced ParallelOverK to false if non-...

Author: Nick Papior
Revision Date: 2017-02-21 07:36:32 UTC

Forced ParallelOverK to false if non-collinear spin

Now Diag.ParallelOverK is forced to .false. if non-collinear
spin is used.

This fixes lp:1666428

lp:~albertog/siesta/4.0-aiida 1 Development 2017-02-21 16:12:49 UTC 2017-02-21
517. Close properly the CML stack

Author: Alberto Garcia
Revision Date: 2017-02-21 16:12:49 UTC

Close properly the CML stack

lp:~siesta-pseudos-bases/siesta/trunk-psml bug(Linked to a blueprint) 1 Development 2017-02-21 11:29:50 UTC 2017-02-21
549. New methods to get chlocal from PSML ...

Author: Alberto Garcia
Revision Date: 2017-02-21 11:29:50 UTC

New methods to get chlocal from PSML data. Test.mk update

* New methods and heuristics for chlocal handling

If the PSML file contains a 'local-charge' element, the data is obtained
using the libPSML function 'ps_LocalCharge_Value'. The cutoff for the
internal linear tables is estimated or obtained directly from an
annotation if present.

Since 'psop' writes a 'local-charge' element and (now) inserts the chlocal
cutoff annotation in 'local-potential', the chlocal data obtained from
a PSML file of ATOM/psop lineage is essentially identical to that produced
by a run of Siesta starting from semilocal potentials.

When the 'local-charge' element is not present, chlocal is obtained by
the calculation of the laplacian of Vlocal by finite differences,
using a routine by Don Hamann, and subsequent interpolation. The
chlocal cutoff is obtained by default as the point at which the tail
of Vlocal adopts the Coulomb form within a tolerance. A number of fdf
parameters (with prefix psml.chlocal) control the whole procedure, but
their default values should be appropriate for most cases (see the
code for more details). Minor numerical differences (coming from Ena)
from previous versions are to be expected.

(The code now uses the same tolerance (1.0e-5) for the Coulomb check
when printing the 'r*V+2*Z' cutoff)

* Streamlined pseudo file handling in test.mk

When an item in the name.pseudos file contains the extension .psf or
.psml, it is taken directly as a file name in
Tests/Pseudos. Otherwise, for backward compatibility, the .psf
extension is added.

* Updated test files for PSML runs (new psop version 1.0.1)
  and added 'h2o-psml' test

* Print uuid of the PSML file at reading time in Siesta

* Psop now generates an annotation for the local-potential
  element which stores the chlocal cutoff.

  Unpacking the annotation is the preferred method to extract
  chlocal from a psop-generated PSML file.

* The "chlocal-from-vlocal" functionality has been removed
  from psoplib.

lp:~albertog/siesta/4.0-stm 1 Development 2017-02-20 14:44:25 UTC 2017-02-20
517. Fix fftw plan bug

Author: Alberto Garcia
Revision Date: 2017-02-19 01:42:12 UTC

Fix fftw plan bug

lp:~rraffiu/siesta/fix-trunk-602 bug(Has a merge proposal) 1 Development 2017-02-08 16:40:54 UTC 2017-02-08
607. Minor changes modified: Src/m_evol...

Author: Rafi Ullah
Revision Date: 2017-02-08 16:40:54 UTC

Minor changes

modified:
  Src/m_evolve.F90

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

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

Updated 4.1 branch

lp:~nickpapior/siesta/chess (Has a merge proposal) 1 Development 2017-02-02 09:41:43 UTC 2017-02-02
601. Added installation sequence to the si...

Author: Nick Papior
Revision Date: 2017-02-02 09:41:32 UTC

Added installation sequence to the siesta manual for CheSS library

lp:~stephan-mohr-n/siesta/CheSS-branch (Linked to a blueprint)(Has a merge proposal) 1 Development 2017-02-02 08:51:44 UTC 2017-02-02
600. small corrections following Nick's an...

Author: Stephan Mohr
Revision Date: 2017-02-02 08:51:44 UTC

small corrections following Nick's and Alberto's suggestions

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

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

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

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

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

Merge multigrid solver from NOSSI project

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

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

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

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

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

Added Makefile.depend to ignore list

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

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

corrections

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

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

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

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

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

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

Fix OMP bugs.

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

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

When using ESM a citation is added

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

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

Merged with trunk-508

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

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

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

Merged with trunk 503

removed:
  Pseudo/atom/
  Pseudo/atom/000_README.first
  Pseudo/atom/BHS/
  Pseudo/atom/BHS/BHSINP
  Pseudo/atom/BHS/README
  Pseudo/atom/BHS/bhspot.f
  Pseudo/atom/BHS/makefile
  Pseudo/atom/BHS/na.bhsinp
  Pseudo/atom/BHS/ni.bhsinp
  Pseudo/atom/BHS/o.bhsinp
  Pseudo/atom/BHS/pb.bhsinp
  Pseudo/atom/BHS/plot.h
  Pseudo/atom/BHS/potran.f
  Pseudo/atom/BHS/set2.h
  Pseudo/atom/BHS/shirley_bhsfit.for
  Pseudo/atom/BHS/symbols.f
  Pseudo/atom/BHS/symbols.h
  Pseudo/atom/COPYRIGHT
  Pseudo/atom/ChangeLog
  Pseudo/atom/Contrib/
  Pseudo/atom/Contrib/atom_table.txt
  Pseudo/atom/Contrib/parcor.for
  Pseudo/atom/Contrib/pseu.for
  Pseudo/atom/Contrib/pseudv.for
  Pseudo/atom/Docs/
  Pseudo/atom/Docs/README
  Pseudo/atom/Docs/atom.tex
  Pseudo/atom/Docs/jlm-nt.notes
  Pseudo/atom/Makefile
  Pseudo/atom/README
  Pseudo/atom/Samples/
  Pseudo/atom/Samples/README
  Pseudo/atom/Samples/atom.sm
  Pseudo/atom/Samples/logder.sm
  Pseudo/atom/Samples/plotps.sh
  Pseudo/atom/Samples/plotps.sm
  Pseudo/atom/Samples/plotx11.sh
  Pseudo/atom/Samples/viewps.sh
  Pseudo/atom/SiestaXC/
  Pseudo/atom/SiestaXC/.dummy_directory
  Pseudo/atom/TODOXML
  Pseudo/atom/Tutorial/
  Pseudo/atom/Tutorial/000_README_FIRST
  Pseudo/atom/Tutorial/All_electron/
  Pseudo/atom/Tutorial/All_electron/Example.guide
  Pseudo/atom/Tutorial/All_electron/ba.gs.inp
  Pseudo/atom/Tutorial/All_electron/f_hund.ae.inp
  Pseudo/atom/Tutorial/All_electron/fe_spin.ae.inp
  Pseudo/atom/Tutorial/All_electron/n_hund.ae.inp
  Pseudo/atom/Tutorial/All_electron/pb_relat.ae.inp
  Pseudo/atom/Tutorial/All_electron/si+3.ae.inp
  Pseudo/atom/Tutorial/All_electron/si.ae.inp
  Pseudo/atom/Tutorial/All_electron/si.series.ae.inp
  Pseudo/atom/Tutorial/COPYRIGHT
  Pseudo/atom/Tutorial/PS_Generation/
  Pseudo/atom/Tutorial/PS_Generation/Additional.Notes
  Pseudo/atom/Tutorial/PS_Generation/Ar/
  Pseudo/atom/Tutorial/PS_Generation/Ar/Ar.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Ar/Ar.vdw.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.semicore.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.test-gs-last.inp
  Pseudo/atom/Tutorial/PS_Generation/Ba/Ba.test.inp
  Pseudo/atom/Tutorial/PS_Generation/C/
  Pseudo/atom/Tutorial/PS_Generation/C/C.hsc.inp
  Pseudo/atom/Tutorial/PS_Generation/C/C.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/Cu/
  Pseudo/atom/Tutorial/PS_Generation/Cu/Cu.3dtm2.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.3d74s1.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.gga-cc.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.large-rp.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.sc.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.sc.opt.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Fe/Fe.test.sc.inp
  Pseudo/atom/Tutorial/PS_Generation/Guide.txt
  Pseudo/atom/Tutorial/PS_Generation/Na/
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.cc.inp
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.inp
  Pseudo/atom/Tutorial/PS_Generation/Na/Na.test.inp
  Pseudo/atom/Tutorial/PS_Generation/O/
  Pseudo/atom/Tutorial/PS_Generation/O/O.test.inp
  Pseudo/atom/Tutorial/PS_Generation/O/O.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/ON/
  Pseudo/atom/Tutorial/PS_Generation/ON/ON.tm2.inp
  Pseudo/atom/Tutorial/PS_Generation/ON/README
  Pseudo/atom/Tutorial/PS_Generation/Si/
  Pseudo/atom/Tutorial/PS_Generation/Si/Si.test.inp
  Pseudo/atom/Tutorial/PS_Generation/Si/Si.tm2.inp
  Pseudo/atom/Tutorial/Utils/
  Pseudo/atom/Tutorial/Utils/ae.gplot
  Pseudo/atom/Tutorial/Utils/ae.gps
  Pseudo/atom/Tutorial/Utils/ae.sh
  Pseudo/atom/Tutorial/Utils/charge.gplot
  Pseudo/atom/Tutorial/Utils/charge.gps
  Pseudo/atom/Tutorial/Utils/coreq.gplot
  Pseudo/atom/Tutorial/Utils/coreq.gps
  Pseudo/atom/Tutorial/Utils/pg.sh
  Pseudo/atom/Tutorial/Utils/pots.gplot
  Pseudo/atom/Tutorial/Utils/pots.gps
  Pseudo/atom/Tutorial/Utils/pseudo.gplot
  Pseudo/atom/Tutorial/Utils/pseudo.gps
  Pseudo/atom/Tutorial/Utils/pt.gplot
  Pseudo/atom/Tutorial/Utils/pt.gps
  Pseudo/atom/Tutorial/Utils/pt.sh
  Pseudo/atom/Tutorial/Utils/scrpots.gplot
  Pseudo/atom/Tutorial/Utils/scrpots.gps
  Pseudo/atom/Tutorial/Utils/subps.gplot
  Pseudo/atom/Tutorial/Utils/subps.gps
  Pseudo/atom/Tutorial/Utils/vcharge.gplot
  Pseudo/atom/Tutorial/Utils/vcharge.gps
  Pseudo/atom/Tutorial/Utils/vspin.gplot
  Pseudo/atom/Tutorial/Utils/vspin.gps
  Pseudo/atom/Util/
  Pseudo/atom/Util/Ps2Inp/
  Pseudo/atom/Util/Ps2Inp/die.F
  Pseudo/atom/Util/Ps2Inp/flib_spline.f90
  Pseudo/atom/Util/Ps2Inp/make_ps_input.f90
  Pseudo/atom/Util/Ps2Inp/pseudopotential.f
  Pseudo/atom/Util/cdf2vps.f
  Pseudo/atom/Util/convert.sh
  Pseudo/atom/Util/makefile
  Pseudo/atom/Util/vps2cdf.f
  Pseudo/atom/Util/vpsa2bin.f
  Pseudo/atom/Util/vpsb2asc.f
  Pseudo/atom/am05.f
  Pseudo/atom/atm.f
  Pseudo/atom/aux_general.f
  Pseudo/atom/auxcra.f
  Pseudo/atom/auxf95.f
  Pseudo/atom/auxibm.f
  Pseudo/atom/auxosf.f
  Pseudo/atom/auxsun.f
  Pseudo/atom/auxvax.f
  Pseudo/atom/change_valence.f
  Pseudo/atom/charge.h
  Pseudo/atom/chg_mism.f
  Pseudo/atom/coeffs.h
  Pseudo/atom/compat.h
  Pseudo/atom/compat_params.f
  Pseudo/atom/coreq.f
  Pseudo/atom/denplot.f
  Pseudo/atom/difnrl.f
  Pseudo/atom/difrel.f
  Pseudo/atom/divdif.f
  Pseudo/atom/dmixp.f
  Pseudo/atom/dsolv1.f
  Pseudo/atom/dsolv2.f
  Pseudo/atom/dummy_pseudoXML.f
  Pseudo/atom/elecpot.h
  Pseudo/atom/energy.h
  Pseudo/atom/etotal.f
  Pseudo/atom/exchng.f
  Pseudo/atom/excorr.f
  Pseudo/atom/ext.f
  Pseudo/atom/force_underflow.f
  Pseudo/atom/gauleg.f
  Pseudo/atom/genrhs.f
  Pseudo/atom/get_unit.f
  Pseudo/atom/header.f
  Pseudo/atom/hsc.f
  Pseudo/atom/input.f
  Pseudo/atom/input.h
  Pseudo/atom/ion.h
  Pseudo/atom/ker.f
  Pseudo/atom/linear.h
  Pseudo/atom/logder.f
  Pseudo/atom/nonlinear.h
  Pseudo/atom/nucl_z.f
  Pseudo/atom/nv0pp.f
  Pseudo/atom/ode.f
  Pseudo/atom/ode_blk.h
  Pseudo/atom/ode_path.h
  Pseudo/atom/orban.f
  Pseudo/atom/orbital.h
  Pseudo/atom/param.h
  Pseudo/atom/pbexc.f
  Pseudo/atom/pcc_exp.f
  Pseudo/atom/plot.h
  Pseudo/atom/potran.f
  Pseudo/atom/potrv.f
  Pseudo/atom/potrvs.f
  Pseudo/atom/potrw.f
  Pseudo/atom/prdiff.f
  Pseudo/atom/prversion.f
  Pseudo/atom/pseudo.f
  Pseudo/atom/pseudoXML.f
  Pseudo/atom/pseudowave.h
  Pseudo/atom/pswf_store.f
  Pseudo/atom/pw92c.f
  Pseudo/atom/pxf.F90
  Pseudo/atom/radial.h
  Pseudo/atom/recipes.f
  Pseudo/atom/root.f
  Pseudo/atom/scilib.f
  Pseudo/atom/set2.h
  Pseudo/atom/splift.f
  Pseudo/atom/spliq.f
  Pseudo/atom/string.f
  Pseudo/atom/symbols.f
  Pseudo/atom/tm2.f
  Pseudo/atom/tm2_blk.h
  Pseudo/atom/v0pp.f
  Pseudo/atom/velect.f
  Pseudo/atom/version.h
  Pseudo/atom/vionic.f
  Pseudo/atom/wf.f
  Pseudo/atom/wrapup.f
  Pseudo/atom/wtrans.f
  SIESTA_LICENCE
  Src/SIESTA_LICENSE
  Src/Sys/finisterrae.make.moved
  Src/m_recipes.f
  Src/matel.f
  Src/phonon.F
  Src/ran3.f
  Src/xmlparser/compare_m.f90
  Src/xmlparser/corresponding_node.f90
  Src/xmlparser/f2kcli.F90
  Src/xmlparser/f2kcli_manual.txt
  Src/xmlparser/flib_dom.f90
  Src/xmlparser/list_nodes.f90
  Src/xmlparser/m_compare_tol.f90
  Src/xmlparser/m_dom_attribute.f90
  Src/xmlparser/m_dom_debug.f90
  Src/xmlparser/m_dom_document.f90
  Src/xmlparser/m_dom_element.f90
  Src/xmlparser/m_dom_error.f90
  Src/xmlparser/m_dom_namednodemap.f90
  Src/xmlparser/m_dom_node.f90
  Src/xmlparser/m_dom_nodelist.f90
  Src/xmlparser/m_dom_parse.f90
  Src/xmlparser/m_dom_types.f90
  Src/xmlparser/m_dom_utils.f90
  Src/xmlparser/m_getopts.f90
  Src/xmlparser/m_strings.f90
  Src/xmlparser/string_utilities.f90
  Src/xmlparser/test.f90
  Src/xmlparser/xml-pseudopotential.f
  Tests/Reference-xml/
  Tests/Reference-xml/OMM_h2o.xml
  Tests/Reference-xml/OMM_si.xml
  Tests/Reference-xml/ag.xml
  Tests/Reference-xml/ar2_vdw.xml
  Tests/Reference-xml/batio3.xml
  Tests/Reference-xml/benzene.xml
  Tests/Reference-xml/bessel.xml
  Tests/Reference-xml/born.xml
  Tests/Reference-xml/born_spin.xml
  Tests/Reference-xml/ch4.xml
  Tests/Reference-xml/constant_volume.xml
  Tests/Reference-xml/fe.xml
  Tests/Reference-xml/fe_broyden.xml
  Tests/Reference-xml/fe_clust_noncollinear.xml
  Tests/Reference-xml/fire_benzene.xml
  Tests/Reference-xml/floating.xml
  Tests/Reference-xml/force_2.xml
  Tests/Reference-xml/graphite_c6.xml
  Tests/Reference-xml/graphite_vdw_df.xml
  Tests/Reference-xml/h2o.xml
  Tests/Reference-xml/h2oZ.xml
  Tests/Reference-xml/h2o_basis.xml
  Tests/Reference-xml/h2o_dos.xml
  Tests/Reference-xml/h2o_findp_bug.xml
  Tests/Reference-xml/h2o_op_broyden.xml
  Tests/Reference-xml/h2o_orderN.xml
  Tests/Reference-xml/h2o_radialgrid.xml
  Tests/Reference-xml/h2o_reparam.xml
  Tests/Reference-xml/h_chain.xml
  Tests/Reference-xml/md_anneal.xml
  Tests/Reference-xml/md_nose.xml
  Tests/Reference-xml/md_npr.xml
  Tests/Reference-xml/md_pr.xml
  Tests/Reference-xml/md_verlet.xml
  Tests/Reference-xml/mgco3.xml
  Tests/Reference-xml/n_chain.xml
  Tests/Reference-xml/oxyn.xml
  Tests/Reference-xml/pb_filter_cutoff.xml
  Tests/Reference-xml/pb_filter_tol.xml
  Tests/Reference-xml/si-optical.xml
  Tests/Reference-xml/si2x1h-dipole.xml
  Tests/Reference-xml/si2x1h.xml
  Tests/Reference-xml/si64.xml
  Tests/Reference-xml/si64_coop.xml
  Tests/Reference-xml/si_bandpoints.xml
  Tests/Reference-xml/si_coop.xml
  Tests/Reference-xml/si_fatbands.xml
  Tests/Reference-xml/si_pdos_kgrid.xml
  Tests/Reference-xml/sic-slab.xml
  Tests/Reference-xml/sih.xml
  Tests/Reference-xml/sih_fire.xml
  Tests/Reference-xml/sih_op_broyden.xml
  Tests/Reference-xml/var_cell.xml
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  Util/Grid/libfft.f
  Util/Macroave/Src/recipes.f
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  Util/VCA/fdf/
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  Util/test-xml/corresponding_node.f90
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  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/
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  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
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  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_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
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  Util/Grid/fft3d.f
  Util/Grid/g2c_ng.f
  Util/Grid/local_die.f90
  Util/Grid/m_gridfunc.F90
  Util/Grid/m_struct.f90
  Util/Macroave/Src/local_die.f
  Util/STM/ol-stm/Src/handlers.f
  Util/SiestaSubroutine/SimpleTest/README
  Util/SiestaSubroutine/SimpleTest/socket.fdf
  Util/SiestaSubroutine/SimpleTest/sockets.sh
  Util/Sockets/
  Util/Sockets/Makefile
  Util/Sockets/README
  Util/Sockets/f2fmaster.f90
  Util/Sockets/f2fslave.f90
renamed:
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  Docs/CHANGES.minim => Docs/branch-changes/CHANGES.minim
  Docs/Grid.CHANGES => Docs/branch-changes/Grid.CHANGES
  Docs/KNOWN.ISSUES.BSC-patch => Docs/branch-changes/KNOWN.ISSUES.BSC-patch
  Docs/Mixing.CHANGES => Docs/branch-changes/Mixing.CHANGES
  Docs/TS-npa.CHANGES => Docs/branch-changes/TS-npa.CHANGES
  Docs/TranSiestaUpdate.pdf => Docs/older-release-notes/TranSiestaUpdate.pdf
  Docs/atom-filt+qconf.CHANGES => Docs/branch-changes/atom-filt+qconf.CHANGES
  Docs/fdf.CHANGES => Docs/branch-changes/fdf.CHANGES
  Docs/gga.CHANGES => Docs/branch-changes/gga.CHANGES
  Docs/mixrho.CHANGES => Docs/branch-changes/mixrho.CHANGES
  Docs/rc-4.0.CHANGES => Docs/branch-changes/rc-4.0.CHANGES
  Docs/release.notes_0.11 => Docs/older-release-notes/release.notes_0.11
  Docs/release.notes_0.9 => Docs/older-release-notes/release.notes_0.9
  Docs/release.notes_1.1 => Docs/older-release-notes/release.notes_1.1
  Docs/release.notes_1.3 => Docs/older-release-notes/release.notes_1.3
  Docs/release.notes_2.0 => Docs/older-release-notes/release.notes_2.0
  Docs/timing.CHANGES => Docs/branch-changes/timing.CHANGES
  Src/flib_spline.f90 => Src/interpolation.f90
  Util/COPYRIGHT => Util/COPYING
  Util/SiestaSubroutine/SimpleTest/Src/simple_pipes_parallel.f90 => Util/SiestaSubroutine/SimpleTest/Src/simple_parallel.f90
  Util/Vibra/Src/vibrator.f => Util/Vibra/Src/vibra.f
modified:
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  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-gm.conf
  Src/Confs/matterhorn-serial.conf
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  Src/Libs/blas.f
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  Src/MPI/mpif2sane.f90
  Src/MPI/timer_mpi.F90
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  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
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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
  Src/Sys/nano-pgf95-serial.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
  Src/Sys/pgf95-pgimpi.make
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  Src/class_Pair_Vectors.F90
  Src/class_Vector.F90
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  Src/inver.f
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  Src/lenstr.F
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  Src/m_broyddj.f90
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  Src/m_convergence.f90
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  Src/m_efield.F
  Src/m_energies.F90
  Src/m_eo.F90
  Src/m_fdf_global.F90
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  Src/m_ntm.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_aux_rout.F
  Src/m_ts_cctype.f90
  Src/m_ts_contour.f90
  Src/m_ts_electrode.F90
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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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