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

Viewing all changes in revision 468.

  • Committer: Jose M Soler
  • Date: 2016-06-01 10:41:03 UTC
  • mfrom: (462.1.46 trunk)
  • Revision ID: jose.soler@uam.es-20160601104103-slom899le5iq8z2r
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

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