lp:~jose-soler/siesta/unfolding
- Get this branch:
- bzr branch lp:~jose-soler/siesta/unfolding
Branch merges
- Alberto Garcia: Approve
- Nick Papior: Needs Fixing
-
Diff: 3206 lines (+3021/-5) (has conflicts)26 files modifiedSrc/SiestaXC/makefile (+3/-1)
Src/meshsubs.F (+8/-4)
Util/Unfolding/Examples/C/Diamond/diamond.fdf (+62/-0)
Util/Unfolding/Examples/C/Graphene/Bilayer/bilayer.fdf (+339/-0)
Util/Unfolding/Examples/C/Graphene/Bilayer/meshgen.dat (+4/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/divacancy-7X7.STRUCT_IN (+100/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/divacancy-7X7.fdf (+173/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/7X7/meshgen.dat (+4/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/divacancy-8X8.STRUCT_IN (+130/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/divacancy-8X8.fdf (+197/-0)
Util/Unfolding/Examples/C/Graphene/Divacancy/8X8/meshgen.dat (+4/-0)
Util/Unfolding/Examples/README (+58/-0)
Util/Unfolding/Examples/Si/Amorphous/Si216/a-Si-216.coord.fdf (+218/-0)
Util/Unfolding/Examples/Si/Amorphous/Si216/a-Si-216.fdf (+73/-0)
Util/Unfolding/Examples/Si/Bulk/Si8/si8.fdf (+72/-0)
Util/Unfolding/Examples/Si/Defects/Vacancy/si7.fdf (+64/-0)
Util/Unfolding/README (+140/-0)
Util/Unfolding/Src/Makefile (+48/-0)
Util/Unfolding/Src/local_sys.f (+45/-0)
Util/Unfolding/Src/meshgen.c (+58/-0)
Util/Unfolding/Src/plotUandR.m (+187/-0)
Util/Unfolding/Src/plotdiff.m (+160/-0)
Util/Unfolding/Src/plotdos.m (+119/-0)
Util/Unfolding/Src/plotmesh.m (+90/-0)
Util/Unfolding/Src/unfold.F90 (+661/-0)
version.info (+4/-0)
Related bugs
Related blueprints
Branch information
Recent revisions
- 765. By sara <email address hidden>
-
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>
-
Fermi level is now read from '.EIG' file.
modified:
Util/Unfolding/ Src/unfold. F90 - 763. By Jose M Soler
-
Two small changes requested by N.Papior
modified:
Src/meshsubs.F
Util/Unfolding/ Src/unfold. F90 - 762. By Jose M Soler
-
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>
-
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
-
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
-
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
-
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>
-
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
-
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_repetitio n/au_111_ capacitor. TBT.TRANS_ Left-Right
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/au_111_ capacitor. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/elec_ au_111_ abc.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/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
Tests/Reference/ dipole_ correction. out
Tests/Reference/ fe.out
Tests/Reference/ fe_broyden. out
Tests/Reference/ fe_clust_ noncollinear- gga.out
Tests/Reference/ fe_clust_ noncollinear. out
Tests/Reference/ fe_cohp. out
Tests/Reference/ fe_noncol_ kp.out
Tests/Reference/ fen.out
Tests/Reference/ fire_benzene. out
Tests/Reference/ floating. out
Tests/Reference/ force_2. out
Tests/Reference/ force_constants .out
Tests/Reference/ gate_G_ charge. out
Tests/Reference/ gate_G_ hartree. out
Tests/Reference/ ge111.out
Tests/Reference/ graphite_ c6.out
Tests/Reference/ graphite_ vdw_df. out
Tests/Reference/ h2_bessel. out
Tests/Reference/ h2o-pop. out
Tests/Reference/ h2o-rhog- mixing. out
Tests/Reference/ h2o.out
Tests/Reference/ h2oZ.out
Tests/Reference/ h2o_2.out
Tests/Reference/ h2o_am05. out
Tests/Reference/ h2o_basis. out
Tests/Reference/ h2o_dipole. out
Tests/Reference/ h2o_dipole2. 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/ 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_repetitio n/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_noncollin ear-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
Util/Bands/eigfat2pl ot.f90
Util/Bands/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/local_ sys.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/units. f90
Util/COOP/write_ dm.f
Util/Contour/ grid1d. f
Util/Contour/ grid2d. f
Util/Contrib/ APostnikov/ displa. f
Util/Contrib/ APostnikov/ fmpdos. f
Util/Contrib/ APostnikov/ md2axsf. f
Util/Contrib/ APostnikov/ read_ev. 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/local_ sys.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/ dm_noncol_ sign_flip4. f90
Util/DensityMatrix/ dmfilter. f90
Util/Eig2DOS/ Eig2DOS. f90
Util/Eig2DOS/ original. eig2dos. f
Util/Gen-basis/ Makefile
Util/Gen-basis/ gen-basis. F
Util/Gen-basis/ ioncat. f
Util/Gen-basis/ local_sys. f
Util/Grid/cdf2grid. F90
Util/Grid/cdf2xsf. F90
Util/Grid/cdf_ diff.F90
Util/Grid/cdf_ fft.F90
Util/Grid/cdf_ laplacian. F90
Util/Grid/cdfget. F90
Util/Grid/g2c_ ng.f
Util/Grid/grid2cdf. F90
Util/Grid/grid2cube. f
Util/Grid/grid2val. F
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
Util/Grimme/ grimme. f90
Util/Grimme/ local_sys. f90
Util/HSX/hs2hsx. f90
Util/HSX/hsx2hs. f90
Util/HSX/hsx_ m.f90
Util/HSX/iohs.F
Util/Helpers/ Makefile
Util/Helpers/ get_chem_ labels. f90
Util/Helpers/ local_sys. f
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/ 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/local_ die.f
Util/Macroave/ Src/macroave. 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/Optical/ optical. f
Util/Optical/ optical_ input.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/platom. f
Util/Plrho/plin3d. f
Util/Plrho/plrho. f
Util/Plrho/plsurf. f
Util/Plrho/pltr3d. f
Util/Plrho/ray.f
Util/Plrho/rotate. f
Util/Projections/ orbmol_ proj.f90
Util/STM/ol- stm/Docs/ stm.tex
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/ handlers. f
Util/STM/ol- stm/Src/ length. f
Util/STM/ol- stm/Src/ local_sys. 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/ 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/simple- stm/plstm. f
Util/SiestaSubroutin e/FmixMD/ Src/Makefile
Util/SiestaSubroutin e/FmixMD/ Src/driver. f90
Util/SiestaSubroutin e/FmixMD/ Src/fmixmd. f90
Util/SiestaSubroutin e/FmixMD/ Src/para. f90
Util/SiestaSubroutin e/FmixMD/ Src/sample. f90
Util/SiestaSubroutin e/FmixMD/ Src/simple. f90
Util/SiestaSubroutin e/ProtoNEB/ Src/protoNEB. F90
Util/SiestaSubroutin e/SimpleTest/ Src/Makefile
Util/SiestaSubroutin e/SimpleTest/ Src/phonons. f90
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ mpi_parallel. f90
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ parallel. f90
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ serial. f90
Util/Sockets/ f2fmaster. f90
Util/Sockets/ f2fslave. f90
Util/SpPivot/ Makefile
Util/SpPivot/ local_sys. f90
Util/SpPivot/ pvtsp.F90
Util/TS/TBtrans/ Makefile
Util/TS/TBtrans/ local_sys. F
Util/TS/TBtrans/ m_tbt_contour. F90
Util/TS/TBtrans/ m_tbt_dH. F90
Util/TS/TBtrans/ m_tbt_dSE. F90
Util/TS/TBtrans/ m_tbt_delta. F90
Util/TS/TBtrans/ m_tbt_diag. F90
Util/TS/TBtrans/ m_tbt_gf. F90
Util/TS/TBtrans/ m_tbt_hs. F90
Util/TS/TBtrans/ m_tbt_kpoint. F90
Util/TS/TBtrans/ m_tbt_kregions. F90
Util/TS/TBtrans/ m_tbt_options. F90
Util/TS/TBtrans/ m_tbt_proj. 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_sparse_ helper. F90
Util/TS/TBtrans/ m_tbt_tri_ init.F90
Util/TS/TBtrans/ m_tbt_tri_ scat.F90
Util/TS/TBtrans/ m_tbt_trik. F90
Util/TS/TBtrans/ m_tbtrans. F90
Util/TS/TBtrans/ m_verbosity. f90
Util/TS/TBtrans/ sorted_ search_ t.F90
Util/TS/TBtrans/ tbt_end. F90
Util/TS/TBtrans/ tbt_init. F90
Util/TS/TBtrans/ tbt_reinit. F90
Util/TS/TBtrans/ tbtrans. F90
Util/TS/TBtrans/ version. F90
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
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/ reclat. f
Util/Vibra/Src/ recoor. f
Util/Vibra/Src/ vibra.f
Util/WFS/info_ wfsx.f
Util/WFS/readwf.f
Util/WFS/readwfx. f
Util/WFS/wfs2wfsx. f
Util/WFS/wfsnc2wfsx. F90
Util/WFS/wfsx2wfs. f
Util/pdosxml/ m_orbital_ chooser. f90
Util/pdosxml/ m_pdos. f90
Util/pdosxml/ pdosxml. f90
Util/sies2arc/ README
Util/sies2arc/ cell.f
Util/sies2arc/ constants
Util/sies2arc/ linepro. f
Util/sies2arc/ sies2arc. f
Util/sies2arc/ uncell. f
Util/sies2arc/ wtof.f
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