lp:~jose-soler/siesta/unfolding

Created by Jose M Soler on 2019-02-28 and last modified on 2019-09-11
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Branch information

Owner:
Jose M Soler
Project:
Siesta
Status:
Merged

Recent revisions

765. By sara <email address hidden> on 2019-09-11

A guide of examples is included. Some of the previous examples
are substituted for more physically relevant ones.
Input format of 'meshgen.c' modified.

removed:
  Util/Unfolding/Examples/Al/
  Util/Unfolding/Examples/Al/Al.fdf
  Util/Unfolding/Examples/Si/Amorphous/Si216/a-si216.fdf
  Util/Unfolding/Examples/Si/Atom/
  Util/Unfolding/Examples/Si/Atom/FCC/
  Util/Unfolding/Examples/Si/Atom/FCC/si_atom.fdf
  Util/Unfolding/Examples/Si/Atom/SC/
  Util/Unfolding/Examples/Si/Atom/SC/si_atom.fdf
  Util/Unfolding/Examples/Si/Bulk/Si2/
  Util/Unfolding/Examples/Si/Bulk/Si2/si2.fdf
  Util/Unfolding/Examples/Si/Surfaces/
  Util/Unfolding/Examples/Si/Surfaces/100/
  Util/Unfolding/Examples/Si/Surfaces/100/Si4x2.8l.apwdata
  Util/Unfolding/Examples/Si/Surfaces/100/si100.2x4.bulk.fdf
  Util/Unfolding/Examples/Si/Surfaces/100/si100.2x4.fdf
  Util/Unfolding/Examples/Si/Surfaces/100/si100.2x4coord.fdf
  Util/Unfolding/Examples/Si/Surfaces/111/
  Util/Unfolding/Examples/Si/Surfaces/111/Si111.coordinates.fdf
added:
  Util/Unfolding/Examples/C/
  Util/Unfolding/Examples/C/Diamond/
  Util/Unfolding/Examples/C/Diamond/diamond.fdf
  Util/Unfolding/Examples/C/Graphene/
  Util/Unfolding/Examples/C/Graphene/Bilayer/
  Util/Unfolding/Examples/C/Graphene/Bilayer/bilayer.fdf
  Util/Unfolding/Examples/C/Graphene/Bilayer/meshgen.dat
  Util/Unfolding/Examples/C/Graphene/Divacancy/
  Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/
  Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/divacancy-7X7.STRUCT_IN
  Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/divacancy-7X7.fdf
  Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/meshgen.dat
  Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/
  Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/divacancy-8X8.STRUCT_IN
  Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/divacancy-8X8.fdf
  Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/meshgen.dat
  Util/Unfolding/Examples/README
  Util/Unfolding/Examples/Si/Amorphous/Si216/a-Si-216.coord.fdf
  Util/Unfolding/Examples/Si/Amorphous/Si216/a-Si-216.fdf
modified:
  Util/Unfolding/README
  Util/Unfolding/Src/meshgen.c

764. By sara <email address hidden> on 2019-08-10

Fermi level is now read from '.EIG' file.

modified:
  Util/Unfolding/Src/unfold.F90

763. By Jose M Soler on 2019-08-09

Two small changes requested by N.Papior

modified:
  Src/meshsubs.F
  Util/Unfolding/Src/unfold.F90

762. By Jose M Soler on 2019-07-15

Merged with trunk-766

modified:
  Docs/siesta.bib
  Docs/siesta.tex
  Docs/tbtrans.tex
  Src/Makefile
  Src/atom.F
  Src/dhscf.F
  Src/fdf/fdf.F90
  Src/flook_siesta.F90
  Src/kpoint_convert.f90
  Src/m_mixing.F90
  Src/m_ts_electrode.F90
  Src/m_ts_electype.F90
  Src/m_ts_hartree.F90
  Src/m_ts_options.F90
  Src/m_ts_sparse_helper.F90
  Tests/flos_h2o_neb/neb.lua
  Util/TS/TBtrans/m_tbt_proj.F90
  Util/TS/TBtrans/m_tbt_save.F90
  Util/TS/TBtrans/m_tbt_sigma_save.F90
  Util/TS/TBtrans/m_tbt_trik.F90
  Util/TS/TBtrans/m_tbtrans.F90
  Util/TS/TBtrans/tbt_reinit.F90

761. By sara <email address hidden> on 2019-05-24

Fixed normalization constant in 'unfold.F90'.
Updated old-fashioned examples.
Improved plotting tools.

added:
  Util/Unfolding/Src/plotUandR.m
modified:
  Util/Unfolding/Examples/Al/Al.fdf
  Util/Unfolding/Examples/Si/Amorphous/Si216/a-si216.fdf
  Util/Unfolding/Examples/Si/Atom/FCC/si_atom.fdf
  Util/Unfolding/Examples/Si/Atom/SC/si_atom.fdf
  Util/Unfolding/Examples/Si/Bulk/Si2/si2.fdf
  Util/Unfolding/Examples/Si/Bulk/Si8/si8.fdf
  Util/Unfolding/Examples/Si/Defects/Vacancy/si7.fdf
  Util/Unfolding/Examples/Si/Surfaces/100/si100.2x4.fdf
  Util/Unfolding/README
  Util/Unfolding/Src/plotdiff.m*
  Util/Unfolding/Src/plotdos.m*
  Util/Unfolding/Src/plotmesh.m
  Util/Unfolding/Src/unfold.F90

760. By Jose M Soler on 2019-04-30

Merged with SGM branch

added:
  Util/Unfolding/Src/meshgen.c
  Util/Unfolding/Src/plotmesh.m
modified:
  Util/Unfolding/README
  Util/Unfolding/Src/unfold.F90

759. By Jose M Soler on 2019-04-30

Merged with trunk-764

modified:
  Docs/siesta.tex
  Src/compute_dm.F
  Src/flook_siesta.F90
  Src/matel_registry.F90
  Src/normalize_dm.F90
  Src/read_options.F90
  Src/siesta_forces.F90
  Src/siesta_init.F
  Src/siesta_options.F90
  Src/write_subs.F

758. By Jose M Soler on 2019-02-28

Updated to trunk-762

removed:
  Src/bsc_xcmod.F
  Src/cellxc_mod.F
  Src/xc.f
  Util/Gen-basis/local_sys.f
added:
  Src/bloch_unfold.F90
  Tests/Reference/bessel-rich.out
  Tests/bessel-rich/
  Tests/bessel-rich/bessel-rich.fdf
  Tests/bessel-rich/bessel-rich.pseudos
  Tests/bessel-rich/makefile
renamed:
  Util/TS/TBtrans/sorted_search_t.F90 => Util/TS/TBtrans/sorted_search.F90
modified:
  Docs/developer/ford-pages/contributions.md
  Docs/developer/ford-pages/grid.md
  Docs/install_netcdf4.bash
  Docs/siesta.tex
  Docs/tbtrans.tex
  RELEASE_NOTES
  Src/Makefile
  Src/SiestaXC/cellxc.F90
  Src/SiestaXC/mesh3d.F90
  Src/atmparams.f
  Src/atom.F
  Src/basis_io.F
  Src/basis_specs.f
  Src/basis_types.f
  Src/bsc_cellxc.F
  Src/dhscf.F
  Src/flook_siesta.F90
  Src/forhar.F
  Src/ldau.F
  Src/m_ncdf_siesta.F90
  Src/m_spin.F90
  Src/m_transiesta.F90
  Src/m_ts_contour_eq.f90
  Src/m_ts_contour_neq.f90
  Src/m_ts_elec_se.F90
  Src/m_ts_electrode.F90
  Src/m_ts_electype.F90
  Src/m_ts_gf.F90
  Src/m_ts_hartree.F90
  Src/m_ts_options.F90
  Src/m_ts_sparse.F90
  Src/meshsubs.F
  Src/siesta_init.F
  Src/version.F90
  Tests/Makefile
  Util/COOP/Makefile
  Util/Denchar/Src/Makefile
  Util/Gen-basis/Makefile
  Util/Grimme/Makefile
  Util/Helpers/Makefile
  Util/STM/ol-stm/Src/Makefile
  Util/SpPivot/Makefile
  Util/TS/TBtrans/Makefile
  Util/TS/TBtrans/m_tbt_contour.F90
  Util/TS/TBtrans/m_tbt_gf.F90
  Util/TS/TBtrans/m_tbt_kregions.F90
  Util/TS/TBtrans/m_tbt_options.F90
  Util/TS/TBtrans/m_tbt_regions.F90
  Util/TS/TBtrans/m_tbt_save.F90
  Util/TS/TBtrans/m_tbt_sigma_save.F90
  Util/TS/TBtrans/m_tbt_tri_scat.F90
  Util/TS/TBtrans/m_tbt_trik.F90
  Util/TS/TBtrans/m_tbtrans.F90
  Util/TS/ts2ts/Makefile
  Util/TS/tshs2tshs/Makefile
  Util/VCA/Makefile
  Util/Vibra/Examples/graf.bands
  Util/Vibra/Examples/si2.bands
  Util/Vibra/Examples/si2.vectors
  Util/Vibra/Examples/si54.bands
  Util/Vibra/Src/vibra.f
  version.info
  Util/TS/TBtrans/sorted_search.F90

757. By sara <email address hidden> on 2019-02-27

Fixed small bugs.

modified:
  Util/Unfolding/README
  Util/Unfolding/Src/plotdiff.m
  Util/Unfolding/Src/plotdos.m
  Util/Unfolding/Src/unfold.F90

756. By Jose M Soler on 2018-12-11

Merged with trunk752

removed:
  Src/compute_rhog.F
  Src/lenstr.F
  Src/scalapack_extra.F
added:
  Docs/developer/ford-pages/contributions.md
  Src/class_Data3D.F90
  Src/class_Data3D.T90
  Src/class_SpData3D.F90
  Src/class_SpData3D.T90
  Src/posix_calls.f90
  Tests/Reference/32_h2o.out
  Tests/Reference/Anneal.out
  Tests/Reference/Nose.out
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/tbt_graphene-UA.out
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/tbt_graphene.out
  Tests/Reference/TranSiesta-TBTrans/ts_term3/tbt_term3.out
  Tests/Reference/TranSiesta-TBTrans/ts_term4/tbt_term4.out
  Tests/Reference/ge_fatbands_so.out
  Tests/Reference/graphite_c6_full.out
  Tests/Reference/h2o_bands.out
  Tests/Reference/h2o_bands_nc.out
  Tests/Reference/h2o_bands_polarized.out
  Tests/Reference/h2o_coop.out
  Tests/Reference/h2o_netcdf.out
  Tests/Reference/h3po4_1.out
  Tests/Reference/h3po4_2.out
  Tests/Reference/h3po4_3.out
  Tests/Reference/h_chain2.out
  Tests/Reference/md-cont-no-restart-file.out
  Tests/Reference/md-cont.out
  Tests/Reference/md-single-run.out
  Tests/Reference/nanotube-c-5-0.out
  Tests/Reference/partial.out
  Tests/Reference/pb_bulk_1000.out
  Tests/Reference/pd_ice.out
  Tests/Reference/ptcda-au.out
  Tests/Reference/ptcda.out
  Tests/Reference/si001-diags_divide-and-conquer.out
  Tests/Reference/si001-diags_expert.out
  Tests/Reference/si001-diags_mrrr.out
  Tests/Reference/si001-diags_qr.out
  Tests/Reference/si001-ldos.out
  Tests/Reference/si2x1h-quench.out
  Tests/Reference/sih-mrrr.out
  Tests/si111/
  Tests/si111-directphi/
  Tests/si111-directphi/makefile
  Tests/si111-directphi/si111-directphi.fdf
  Tests/si111-directphi/si111-directphi.pseudos
  Tests/si111-spinpol-directphi/
  Tests/si111-spinpol-directphi/makefile
  Tests/si111-spinpol-directphi/si111-spinpol-directphi.fdf
  Tests/si111-spinpol-directphi/si111-spinpol-directphi.pseudos
  Tests/si111/makefile
  Tests/si111/si111.fdf
  Tests/si111/si111.pseudos
  Util/JobList/Src/posix_calls.f90
  Util/Optimizer/system.f90
modified:
  Docs/developer/ford-pages/index.md
  Docs/developer/ford-siesta.md
  Docs/install_netcdf4.bash
  Docs/release.sh
  Docs/siesta.tex
  Docs/tbtrans.tex
  Docs/tex/output.tex
  Docs/tex/packages.tex
  Docs/tex/physics.tex
  RELEASE_NOTES
  Src/Fstack.T90
  Src/MPI/mpi__include.f90
  Src/Makefile
  Src/MatrixSwitch/src/MatrixSwitch.F90
  Src/MatrixSwitch/src/MatrixSwitch_wrapper.F90
  Src/SiestaXC/mesh1d.f90
  Src/SiestaXC/mesh3d.F90
  Src/basic_type.inc
  Src/cart2frac.f
  Src/chempot.F
  Src/class_Data1D.F90
  Src/class_Data1D.T90
  Src/class_Data2D.F90
  Src/class_Data2D.T90
  Src/class_Geometry.F90
  Src/class_SpData1D.F90
  Src/class_SpData2D.F90
  Src/class_SpData2D.T90
  Src/class_Sparsity.F90
  Src/class_TriMat.F90
  Src/class_TriMat.T90
  Src/compute_dm.F
  Src/compute_energies.F90
  Src/cranknic_evolg.F90
  Src/cranknic_evolk.F90
  Src/densematrix.f90
  Src/detover.F
  Src/dhscf.F
  Src/diag.F90
  Src/diag2g.F
  Src/diag2k.F
  Src/diag3g.F
  Src/diag3k.F
  Src/diagon.F
  Src/fdf/fdf.F90
  Src/fdict/LICENSE
  Src/fdict/README.md
  Src/fdict/sources/src/dictionary.f90
  Src/fdict/sources/src/variable.f90
  Src/fdict/src/dict_funcs_inc.inc
  Src/fdict/src/dictionary_pp.F90
  Src/fdict/src/var_funcs_inc.inc
  Src/fdict/src/variable.sh
  Src/fdict/src/variable_pp.F90
  Src/fsiesta_mpi.F90
  Src/fsiesta_pipes.F90
  Src/fsiesta_sockets.F90
  Src/initparallel.F
  Src/interpolation.f90
  Src/iosockets.F90
  Src/linpack.F
  Src/m_dipol.F90
  Src/m_dminim.F90
  Src/m_eo.F90
  Src/m_fft_gpfa.F
  Src/m_fire.f90
  Src/m_fire_para.F90
  Src/m_fixed.F90
  Src/m_forces.F90
  Src/m_gauss_quad.f90
  Src/m_handle_sparse.F90
  Src/m_hs_matrix.f90
  Src/m_hsx.F
  Src/m_kinetic.F90
  Src/m_mat_invert.F90
  Src/m_matdiag.F90
  Src/m_matio.F90
  Src/m_matswinvers.F90
  Src/m_mixing.F90
  Src/m_new_dm.F90
  Src/m_region.F90
  Src/m_rmaxh.F90
  Src/m_svd.F90
  Src/m_timer.F90
  Src/m_transiesta.F90
  Src/m_trimat_invert.F90
  Src/m_ts_contour.f90
  Src/m_ts_contour_eq.f90
  Src/m_ts_contour_neq.f90
  Src/m_ts_debug.F90
  Src/m_ts_dm_update.F90
  Src/m_ts_elec_se.F90
  Src/m_ts_electrode.F90
  Src/m_ts_full_scat.F90
  Src/m_ts_fullg.F90
  Src/m_ts_fullk.F90
  Src/m_ts_gf.F90
  Src/m_ts_method.f90
  Src/m_ts_mumps_scat.F90
  Src/m_ts_mumpsg.F90
  Src/m_ts_mumpsk.F90
  Src/m_ts_sparse_helper.F90
  Src/m_ts_tri_scat.F90
  Src/m_ts_trig.F90
  Src/m_ts_trik.F90
  Src/m_ts_trimat_invert.F90
  Src/m_ts_weight.F90
  Src/m_zminim.F90
  Src/mixer.F
  Src/mmio.F
  Src/mneighb.f
  Src/molecularmechanics.F90
  Src/ncdf/Makefile.project
  Src/ncdf/sources/src/netcdf_ncdf.f90
  Src/ncdf/sources_4/src/netcdf_ncdf.f90
  Src/ncdf/sources_4_parallel/src/netcdf_ncdf.f90
  Src/ncdf/src/ncdf.sh
  Src/ncdf/src/netcdf_ncdf_att_inc.inc
  Src/ncdf/src/netcdf_ncdf_pp.F90
  Src/ncdf/src/netcdf_ncdf_var_inc.inc
  Src/nlefsm.f
  Src/optical.F
  Src/pdos2g.F
  Src/pdos2k.F
  Src/pdos3g.F
  Src/pdos3k.F
  Src/pexsi-dos.lit
  Src/pexsi-ldos.lit
  Src/pexsi-solver.lit
  Src/pspltm1.F
  Src/pxf.F90
  Src/read_options.F90
  Src/scfconvergence_test.F
  Src/setatomnodes.F
  Src/setup_H0.F
  Src/setup_hamiltonian.F
  Src/setup_ordern_indexes.F90
  Src/siesta_init.F
  Src/sockets.c
  Src/sparse_matrices.F90
  Src/spinorbit.f
  Src/timer_tree.f90
  Src/version.F90
  Src/wavefunctions.F90
  Src/write_inp_wannier.F90
  Src/xmlparser/m_charset.f90
  Tests/32_h2o/32_h2o.fdf
  Tests/Makefile
  Tests/Reference/OMM_h2o.out
  Tests/Reference/OMM_si.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.TBT.TRANS_Left-Right
  Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.out
  Tests/Reference/TranSiesta-TBTrans/ts_au/bulk_au_111.TBT.TRANS_Left-Right
  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.TBT.TRANS_Left-Right
  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.TBT.TRANS_Left-Right
  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.TBT.TRANS_Left-Right
  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.TBT.TRANS_Left-Right
  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.TBT.TRANS_Left-Right
  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_graphene/elec.out
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/graphene-UA.TBT.TRANS_Left-Right
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/graphene-UA.out
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/graphene.TBT.TRANS_Left-Right
  Tests/Reference/TranSiesta-TBTrans/ts_graphene/graphene.out
  Tests/Reference/TranSiesta-TBTrans/ts_term3/elec-x.out
  Tests/Reference/TranSiesta-TBTrans/ts_term3/elec-z.out
  Tests/Reference/TranSiesta-TBTrans/ts_term3/term3.TBT.AVADOS_el-3
  Tests/Reference/TranSiesta-TBTrans/ts_term3/term3.TBT.AVTRANS_el-1-el-3
  Tests/Reference/TranSiesta-TBTrans/ts_term3/term3.TBT.AVTRANS_el-1-el-4
  Tests/Reference/TranSiesta-TBTrans/ts_term3/term3.TBT.AVTRANS_el-3-el-4
  Tests/Reference/TranSiesta-TBTrans/ts_term3/term3.out
  Tests/Reference/TranSiesta-TBTrans/ts_term4/elec-x.out
  Tests/Reference/TranSiesta-TBTrans/ts_term4/elec-z.out
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVADOS_el-1
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-1-el-2
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-1-el-3
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-1-el-4
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-2-el-3
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-2-el-4
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.TBT.AVTRANS_el-3-el-4
  Tests/Reference/TranSiesta-TBTrans/ts_term4/term4.out
  Tests/Reference/ag.out
  Tests/Reference/anneal-cont.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/carbon_nanoscroll.out
  Tests/Reference/ch4.out
  Tests/Reference/chargeconf-h2o.out
  Tests/Reference/constant_volume.out
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  Tests/Reference/gate_G_hartree.out
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  Tests/Reference/h2o_dipole.out
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  Tests/Reference/h_chain.out
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  Tests/Reference/md_pr.out
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  Tests/Reference/mgc-force.out
  Tests/Reference/mgco3.out
  Tests/Reference/mix_broyden.out
  Tests/Reference/mix_linear.out
  Tests/Reference/mix_pulay.out
  Tests/Reference/mno_ldau.out
  Tests/Reference/n_chain.out
  Tests/Reference/oxyn.out
  Tests/Reference/pb_bulk.out
  Tests/Reference/pb_filter_cutoff.out
  Tests/Reference/pb_filter_tol.out
  Tests/Reference/scfmix.out
  Tests/Reference/si-optical.out
  Tests/Reference/si001.out
  Tests/Reference/si111-spinpol.out
  Tests/Reference/si2x1h-dipole-gcs.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_gamma.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/sinw.out
  Tests/Reference/sinw_2.out
  Tests/Reference/var_cell.out
  Tests/Reference/wannier.out
  Tests/Reference/zmatrix.out
  Tests/TranSiesta-TBTrans/run_tests.sh
  Tests/TranSiesta-TBTrans/ts_au/script.sh
  Tests/TranSiesta-TBTrans/ts_au_100/script.sh
  Tests/TranSiesta-TBTrans/ts_au_100_0.25V/script.sh
  Tests/TranSiesta-TBTrans/ts_au_100_repetition/script.sh
  Tests/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/script.sh
  Tests/TranSiesta-TBTrans/ts_au_repetition/script.sh
  Tests/TranSiesta-TBTrans/ts_graphene/script.sh
  Tests/TranSiesta-TBTrans/ts_term3/script.sh
  Tests/TranSiesta-TBTrans/ts_term4/script.sh
  Tests/ag/ag.fdf
  Tests/ar2_vdw/ar2_vdw.fdf
  Tests/batio3/batio3.fdf
  Tests/carbon_nanoscroll/carbon_nanoscroll.fdf
  Tests/ch4/ch4.fdf
  Tests/chargeconf-h2o/chargeconf-h2o.fdf
  Tests/constant_volume/constant_volume.fdf
  Tests/dipole_correction/dipole_correction.fdf
  Tests/dipole_correction/h2o_dipole_layer_field.fdf
  Tests/fe/fe.fdf
  Tests/fe_broyden/fe_broyden.fdf
  Tests/fe_clust_noncollinear-gga/fe_clust_noncollinear-gga.fdf
  Tests/fe_clust_noncollinear/fe_clust_noncollinear.fdf
  Tests/fe_cohp/fe_cohp.fdf
  Tests/fe_noncol_kp/fe_noncol_kp.fdf
  Tests/fen/fen.fdf
  Tests/flos_h2o_neb/flos_h2o_neb.fdf
  Tests/force_2/FC.fdf
  Tests/gate_G_charge/gate_G_charge.fdf
  Tests/gate_G_hartree/gate_G_hartree.fdf
  Tests/ge111/ge111.fdf
  Tests/ge_fatbands_so/ge_fatbands_so.fdf
  Tests/graphite_vdw_df/graphite_vdw_df.fdf
  Tests/ipi-test/h2o-ipi.fdf
  Tests/lua_si111/lua_si111.fdf
  Tests/md_npr/md_npr.fdf
  Tests/md_pr/md_pr.fdf
  Tests/mgc-force/mgc-force.fdf
  Tests/mgco3/mgco3.fdf
  Tests/mix_broyden/mix_broyden.fdf
  Tests/mix_linear/mix_linear.fdf
  Tests/mix_pulay/mix_pulay.fdf
  Tests/mno_ldau/mno_ldau.fdf
  Tests/nanotube-c-5-0/nanotube-c-5-0.fdf
  Tests/pd_ice/pd_ice.fdf
  Tests/ptcda-au/ptcda-au.fdf
  Tests/ptcda/ptcda.fdf
  Tests/scfmix/scfmix.fdf
  Tests/si-optical/si-optical.fdf
  Tests/si001/si001.fdf
  Tests/si111-spinpol/si111-spinpol.fdf
  Tests/si64-pexsi/si64-pexsi.fdf
  Tests/si64/si64.fdf
  Tests/si64_coop/si64_coop.fdf
  Tests/si_bandpoints/si_bandpoints.fdf
  Tests/si_coop/si_coop.fdf
  Tests/si_fatbands/si_fatbands.fdf
  Tests/si_pdos_gamma/si_pdos_gamma.fdf
  Tests/si_pdos_kgrid/si_pdos_kgrid.fdf
  Tests/sih-mrrr/sih-mrrr.fdf
  Tests/sih-pexsi-spin/sih-pexsi-spin.fdf
  Tests/sih-pexsi/sih-pexsi.fdf
  Tests/sih/sih.fdf
  Tests/sih_fire/sih_fire.fdf
  Tests/sih_op_broyden/sih_op_broyden.fdf
  Tests/sinw/sinw.fdf
  Tests/sinw_2/sinw_2.fdf
  Tests/var_cell/var_cell.fdf
  Tests/wannier/wannier.fdf
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  Util/Contrib/APostnikov/md2axsf.f
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  Util/Denchar/Src/Makefile
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  Util/DensityMatrix/cdf2dm.F90
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  Util/Eig2DOS/Eig2DOS.f90
  Util/Eig2DOS/original.eig2dos.f
  Util/Gen-basis/Makefile
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  Util/Grid/cdf2grid.F90
  Util/Grid/cdf2xsf.F90
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  Util/Grid/grid2cdf.F90
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  Util/Grid/grid_rotate.F90
  Util/Grid/grid_supercell.F90
  Util/Grid/local_die.f90
  Util/Grid/m_grid.F90
  Util/Grid/m_gridfunc.F90
  Util/Grid/m_struct.f90
  Util/Grimme/Makefile
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  Util/HSX/hs2hsx.f90
  Util/HSX/hsx2hs.f90
  Util/HSX/hsx_m.f90
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  Util/Helpers/get_chem_labels.f90
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  Util/JobList/Src/Makefile
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  Util/SiestaSubroutine/FmixMD/Src/Makefile
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  Util/TS/TBtrans/m_tbt_trik.F90
  Util/TS/TBtrans/m_tbtrans.F90
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  Util/TS/ts2ts/Makefile
  Util/TS/ts2ts/local_sys.f90
  Util/TS/ts2ts/ts2ts.f90
  Util/TS/tselecs.sh
  Util/TS/tshs2tshs/Makefile
  Util/TS/tshs2tshs/local_sys.f90
  Util/TS/tshs2tshs/m_ts_io_version.f90
  Util/TS/tshs2tshs/tshs2tshs.f90
  Util/VCA/Makefile
  Util/VCA/fractional.f
  Util/VCA/local_sys.f
  Util/VCA/mixps.f
  Util/Vibra/Src/chkdim.f
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  Util/Vibra/Src/vibra.f
  Util/WFS/info_wfsx.f
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  Util/WFS/readwfx.f
  Util/WFS/wfs2wfsx.f
  Util/WFS/wfsnc2wfsx.F90
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  Util/pdosxml/m_orbital_chooser.f90
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  Util/pdosxml/pdosxml.f90
  Util/sies2arc/README
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  Util/sies2arc/linepro.f
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  Util/sies2arc/uncell.f
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