lp:~jose-soler/siesta/newdynamics-format0.92

Created by Jose M Soler on 2016-05-28 and last modified on 2017-10-13
Get this branch:
bzr branch lp:~jose-soler/siesta/newdynamics-format0.92
Only Jose M Soler can upload to this branch. If you are Jose M Soler please log in for upload directions.

Branch merges

Related bugs

Related blueprints

Branch information

Owner:
Jose M Soler
Project:
Siesta
Status:
Abandoned

Recent revisions

468. By Jose M Soler on 2016-06-01

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

467. By Jose M Soler on 2016-05-28

Corrected calls to linpack routines in physical_m

modified:
  Src/Tests/Makefile
  Src/physical_m.f90

466. By Jose M Soler on 2016-05-27

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/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/rc-4.0.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/anneal-cont/
  Tests/anneal-cont/README
  Tests/anneal-cont/makefile
  Tests/anneal-cont/script.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/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
  Src/m_recipes.f => Src/m_recipes.f.THIS
  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/mesh3d.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/physical_m.f90
  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
  Src/interpolation.f90
  Util/COPYING
  Util/SiestaSubroutine/SimpleTest/Src/simple_parallel.f90
  Util/Vibra/Src/vibra.f
unknown:
  log
  version.info.BASE
  version.info.OTHER
  version.info.THIS
  Obj/FoX/
  Obj/Libs/
  Obj/MPI/
  Obj/Makefile
  Obj/SiestaXC/
  Obj/Tests/
  Obj/arch.make
  Obj/fdf/
  Obj/tmp.F90
  Obj/wxml/
  Obj/xmlparser/
  Src/Bak/

465. By Jose M Soler on 2014-10-12

First running version of md_m module. Added Src/Tests directory.

added:
  Src/Tests/
  Src/Tests/Makefile
  Src/Tests/forceLJ.f90
  Src/Tests/icos.f
  Src/Tests/md_test.f90
  Src/Tests/physical_test.f90
modified:
  Src/m_recipes.f
  Src/md_m.f90
  Src/md_types_m.f90

464. By Jose M Soler on 2014-10-09

md_types_m split from md_m
Special set/get_pi routines for path integral states
Added trajectory routines
Added energy and time components to md_state_t

added:
  Src/md_types_m.f90
modified:
  Src/Makefile
  Src/md_m.f90

463. By Jose M Soler on 2014-10-08

First versions of physical and md modules

added:
  Src/md_m.f90
  Src/physical_m.f90
modified:
  Src/Makefile
  Src/m_recipes.f

462. By Jose M. Soler on 2014-05-29

Improved MPI version of siesta as a subroutine (J.M.Soler)

* The MPI version of fsiesta now creates a directory for each siesta
  process, and writes in it all output and continuation files

* New example Util/SiestaSubroutine/ProtoNEB/

added:
  Util/SiestaSubroutine/ProtoNEB/
  Util/SiestaSubroutine/ProtoNEB/NH3-point01.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3-point02.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3-point03.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3.fdf
  Util/SiestaSubroutine/ProtoNEB/Src/
  Util/SiestaSubroutine/ProtoNEB/Src/Makefile
  Util/SiestaSubroutine/ProtoNEB/Src/protoNEB.F90
modified:
  Src/fsiesta_mpi.F90
  Util/SiestaSubroutine/README

461. By Alberto Garcia on 2014-05-29

%files added to Util/JobList options (J.M.Soler)

added:
  Util/JobList/Examples/Ice/dummyFile
modified:
  Util/JobList/Examples/Ice/iceChecks.jobs
  Util/JobList/README
  Util/JobList/Src/jobList.f90

460. By Alberto Garcia on 2014-05-29

New GGA and VDW functionals (M.Fritz & J.M.Soler)

* Added 4 GGA functionals by Capelle et al
  Refs: L.S.Pedroza et al, PRB 79, 201106 (2009) and
        M.M.Odashima et al, J. Chem. Theory Comp. 5, 798 (2009)

* Added 2 VDW-DF functionals of
        V.R.Cooper, PRB 81, 161104(R) (2010)
        K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)

* Fixed PW91 and BLYP GGA functionals

* Corrected a minor bug in vdwxc.F90 (parameter nq->mq)

* Updated and extended XC testers

* Added some test outputs in SiestaXC/Testers/Reference

* m_timer.F90 added to SIESTA_SRCS in SiestaXC/makefile

(+ fix syntax error in Pseudo/atom/pxf.F90)
(+ increase patch level in Pseudo/atom/version.h)

added:
  Docs/gga.CHANGES
  Src/SiestaXC/Testers/Reference/
  Src/SiestaXC/Testers/Reference/test1.out
  Src/SiestaXC/Testers/Reference/test2.out
  Src/SiestaXC/Testers/Reference/test3.out
  Src/SiestaXC/Testers/Reference/test4.out
  Src/SiestaXC/Testers/test6.f90
  Src/SiestaXC/Testers/test6.m
renamed:
  Src/SiestaXC/Testers/test2.f90 => Src/SiestaXC/Testers/test2.F90
modified:
  Docs/siesta.tex
  Pseudo/atom/Docs/atom.tex
  Pseudo/atom/pseudoXML.f
  Pseudo/atom/pxf.F90
  Pseudo/atom/velect.f
  Pseudo/atom/version.h
  Src/SiestaXC/Testers/makefile
  Src/SiestaXC/Testers/test1.f90
  Src/SiestaXC/Testers/test3.F90
  Src/SiestaXC/Testers/test4.F90
  Src/SiestaXC/Testers/test5.f90
  Src/SiestaXC/atomxc.F90
  Src/SiestaXC/cellxc.F90
  Src/SiestaXC/ggaxc.f
  Src/SiestaXC/ldaxc.f
  Src/SiestaXC/makefile
  Src/SiestaXC/siestaxc.F90
  Src/SiestaXC/vdwxc.F90
  Src/SiestaXC/vv_vdwxc.F90
  Src/SiestaXC/xcmod.f90
  Src/atom.F
  Src/xc.f
  Src/SiestaXC/Testers/test2.F90

459. By Alberto Garcia on 2014-04-25

Fix bug when reading spin-polarized deformation charge

When reading a spin-polarized deformation charge (in netCDF form)
the added atomic-superposition charge was too large by a factor of two.

modified:
  Src/dhscf.F

Branch metadata

Branch format:
Branch format 6
Repository format:
Bazaar pack repository format 1 (needs bzr 0.92)
This branch contains Public information 
Everyone can see this information.