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~dikan.va/siesta/merge_thtr_edens

Viewing all changes in revision 736.

Committer: Vladimir Dikan
Date: 2019-07-12 20:09:49 UTC
mfrom: (700.1.69 trunk-thtr)
Revision ID: vdikan@icmab.es-20190712200949-shydrjvuz00aq61o

merge trunk-thtr into edens

The straight-forward merge does not seem to have bugs
with CML output and timer('IterGeom').

files added:
Docs/developer

Docs/developer/doxygen-siesta

Docs/developer/ford-media

Docs/developer/ford-media/Interactions.png

Docs/developer/ford-media/RectangularMatrix.png

Docs/developer/ford-pages

Docs/developer/ford-pages/analysis-sisl.md

Docs/developer/ford-pages/analysis-utils.md

Docs/developer/ford-pages/contributions.md

Docs/developer/ford-pages/core-es.md

Docs/developer/ford-pages/datastructures

Docs/developer/ford-pages/datastructures/1-buds.md

Docs/developer/ford-pages/datastructures/10-species-tables.md

Docs/developer/ford-pages/datastructures/2-sparse.md

Docs/developer/ford-pages/datastructures/index.md

Docs/developer/ford-pages/grid.md

Docs/developer/ford-pages/implementation

Docs/developer/ford-pages/implementation/1-auxiliary-supercell.md

Docs/developer/ford-pages/implementation/index.md

Docs/developer/ford-pages/index.md

Docs/developer/ford-pages/outer-loop.md

Docs/developer/ford-pages/overall.md

Docs/developer/ford-pages/transiesta

Docs/developer/ford-pages/transiesta/index.md

Docs/developer/ford-siesta.md

Src/bloch_unfold.F90

Src/class_Data3D.F90

Src/class_Data3D.T90

Src/class_SpData3D.F90

Src/class_SpData3D.T90

Src/iofa.f90

Src/kpoint_dos.F90

Src/kpoint_ldos.F90

Src/local_DOS.F90

Src/ofc.f90

Src/overfsm.f90

Src/overlap_gradient.f90

Src/posix_calls.f90

Src/projected_DOS.F90

Src/rmatrix.f

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/bessel-rich.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/bessel-rich

Tests/bessel-rich/bessel-rich.fdf

Tests/bessel-rich/bessel-rich.pseudos

Tests/bessel-rich/makefile

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/Gen-basis/Examples/Os.psf

Util/JobList/Src/posix_calls.f90

Util/Optimizer/system.f90

Util/TS/TBtrans/sorted_search.F90

files removed:
Src/bsc_xcmod.F

Src/cellxc_mod.F

Src/compute_rhog.F

Src/ford-symbolic/atm_types.f

Src/ford-symbolic/atmfuncs.f

Src/ford-symbolic/atmparams.f

Src/ford-symbolic/compute_dm.F

Src/ford-symbolic/compute_energies.F90

Src/ford-symbolic/compute_max_diff.F90

Src/ford-symbolic/cross.f

Src/ford-symbolic/delk.F90

Src/ford-symbolic/dfscf.f

Src/ford-symbolic/dhscf.F

Src/ford-symbolic/forhar.F

Src/ford-symbolic/m_iorho.F

Src/ford-symbolic/m_mixing.F90

Src/ford-symbolic/m_mixing_scf.F90

Src/ford-symbolic/m_planewavematrixvar.F90

Src/ford-symbolic/m_rhog.F90

Src/ford-symbolic/mesh.F

Src/ford-symbolic/moremeshsubs.F

Src/ford-symbolic/parallel.F

Src/ford-symbolic/poison.F

Src/ford-symbolic/precision.F

Src/ford-symbolic/radial.f

Src/ford-symbolic/reord.f

Src/ford-symbolic/rhooda.F

Src/ford-symbolic/rhoofd.F90

Src/ford-symbolic/setup_H0.F

Src/ford-symbolic/setup_hamiltonian.F

Src/ford-symbolic/siesta_analysis.F

Src/ford-symbolic/siesta_forces.F90

Src/ford-symbolic/siesta_options.F90

Src/ford-symbolic/state_analysis.F

Src/ford-symbolic/state_init.F

Src/ford-symbolic/sys.F

Src/ford-symbolic/units.f90

Src/ford-symbolic/vmat.F90

Src/iofa.f

Src/lenstr.F

Src/local_DOS.F

Src/m_gamma.F90

Src/md_utils.f90

Src/ofc.f

Src/overfsm.f

Src/projected_DOS.F

Src/scalapack_extra.F

Src/xc.f

Util/Gen-basis/local_sys.f

files renamed:
Src/densematrix.f => Src/densematrix.f90 *

Src/save_density_matrix.F => Src/save_density_matrix.F90 *

Src/sparse_matrices.F => Src/sparse_matrices.F90 *

files modified:
Docs/Contributors.txt

Docs/install_netcdf4.bash

Docs/release.sh

Docs/siesta.bib

Docs/siesta.tex

Docs/tbtrans.tex

Docs/tex/fdf.tex

Docs/tex/output.tex

Docs/tex/packages.tex

Docs/tex/physics.tex

Docs/tex/setup.tex

Obj/intel.make

RELEASE_NOTES

Src/Fstack.T90 *

Src/Include/constr.f *

Src/Libs/LICENSE *

Src/Libs/Makefile *

Src/Libs/README *

Src/Libs/blas.F *

Src/Libs/blas_add.files *

Src/Libs/create.sh

Src/Libs/lapack.F *

Src/Libs/lapack_add.files *

Src/Libs/lapack_add.routines *

Src/Libs/lapack_remove.files *

Src/Libs/lapack_remove.routines *

Src/Libs/linalg2file.py *

Src/MPI/LICENSE *

Src/MPI/Makefile *

Src/MPI/generate.sh *

Src/MPI/int_explorer.f90 *

Src/MPI/kind_explorer.f90 *

Src/MPI/mpi__include.f90 *

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Src/MPI/mpi__type_vs.f90 *

Src/MPI/mpi_interfaces.F *

Src/MPI/mpi_siesta.F90 *

Src/MPI/mpif2sane.f90 *

Src/MPI/timer_mpi.F90 *

Src/Makefile *

Src/MatrixSwitch/.gitignore *

Src/MatrixSwitch/AUTHORS *

Src/MatrixSwitch/COPYING *

Src/MatrixSwitch/ChangeLog *

Src/MatrixSwitch/INSTALL *

Src/MatrixSwitch/Makefile.am *

Src/MatrixSwitch/NEWS *

Src/MatrixSwitch/README *

Src/MatrixSwitch/config/data/MatrixSwitch-config.yaml.in *

Src/MatrixSwitch/config/data/MatrixSwitch.pc.in *

Src/MatrixSwitch/config/m4/acx_mpi.m4 *

Src/MatrixSwitch/config/m4/fortran.m4 *

Src/MatrixSwitch/config/m4/linalg.m4 *

Src/MatrixSwitch/config/m4/mpi.m4 *

Src/MatrixSwitch/config/m4/pspBLAS.m4 *

Src/MatrixSwitch/configure.ac *

Src/MatrixSwitch/doc/Doxyfile *

Src/MatrixSwitch/doc/Makefile.am *

Src/MatrixSwitch/doc/configuring-MatrixSwitch.md *

Src/MatrixSwitch/doc/contributing-to-MatrixSwitch.md *

Src/MatrixSwitch/doc/data/msw_footer.html *

Src/MatrixSwitch/doc/data/msw_header.html *

Src/MatrixSwitch/doc/hacking-the-build-system.md *

Src/MatrixSwitch/examples/Makefile.am *

Src/MatrixSwitch/examples/Makefile.manual *

Src/MatrixSwitch/examples/example_pddbc.F90 *

Src/MatrixSwitch/examples/example_pddbc_wrapper.F90 *

Src/MatrixSwitch/examples/example_pzdbc.F90 *

Src/MatrixSwitch/examples/example_pzdbc_wrapper.F90 *

Src/MatrixSwitch/examples/example_sdden.F90 *

Src/MatrixSwitch/examples/example_sdden_wrapper.F90 *

Src/MatrixSwitch/examples/example_szden.F90 *

Src/MatrixSwitch/examples/example_szden_wrapper.F90 *

Src/MatrixSwitch/examples/make.inc *

Src/MatrixSwitch/examples/make.inc.example *

Src/MatrixSwitch/src/Makefile *

Src/MatrixSwitch/src/Makefile.am *

Src/MatrixSwitch/src/Makefile.manual *

Src/MatrixSwitch/src/MatrixSwitch.F90 *

Src/MatrixSwitch/src/MatrixSwitch_m_add.F90 *

Src/MatrixSwitch/src/MatrixSwitch_m_copy.F90 *

Src/MatrixSwitch/src/MatrixSwitch_m_register.F90 *

Src/MatrixSwitch/src/MatrixSwitch_m_set.F90 *

Src/MatrixSwitch/src/MatrixSwitch_mm_multiply.F90 *

Src/MatrixSwitch/src/MatrixSwitch_ops.F90 *

Src/MatrixSwitch/src/MatrixSwitch_wrapper.F90 *

Src/MatrixSwitch/src/MatrixSwitch_wrapper_params.F90 *

Src/MatrixSwitch/src/dependencies.mf *

Src/MatrixSwitch/src/make.inc *

Src/MatrixSwitch/src/make.inc.example *

Src/Orphans/check_scf_convergence.F *

Src/Orphans/compute_EKS_Harris.F90 *

Src/Orphans/new_dm.F *

Src/Pair.T90 *

Src/SiestaXC/00_README *

Src/SiestaXC/BSD_LICENSE *

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/makefile *

Src/SiestaXC/Testers/test1.f90 *

Src/SiestaXC/Testers/test2.F90 *

Src/SiestaXC/Testers/test2.m *

Src/SiestaXC/Testers/test3.F90 *

Src/SiestaXC/Testers/test4.F90 *

Src/SiestaXC/Testers/test5.f90 *

Src/SiestaXC/Testers/test5.m *

Src/SiestaXC/Testers/test6.f90 *

Src/SiestaXC/Testers/test6.m *

Src/SiestaXC/am05.f90 *

Src/SiestaXC/array.F90 *

Src/SiestaXC/atomxc.F90 *

Src/SiestaXC/cellxc.F90 *

Src/SiestaXC/debugxc.f90 *

Src/SiestaXC/fft3d.F90 *

Src/SiestaXC/fftr.F90 *

Src/SiestaXC/ggaxc.f *

Src/SiestaXC/ldaxc.f *

Src/SiestaXC/lib-00-README *

Src/SiestaXC/lib-arch.make *

Src/SiestaXC/lib-makefile *

Src/SiestaXC/local_sys.F *

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/test-makefile *

Src/SiestaXC/vdwxc.F90 *

Src/SiestaXC/vv_vdwxc.F90 *

Src/SiestaXC/xcmod.f90 *

Src/alloc.F90 *

Src/amn.F90 *

Src/arch.make *

Src/arw.f *

Src/atm_types.f *

Src/atmfuncs.f *

Src/atmparams.f *

Src/atom.F *

Src/atom_graph.F90 *

Src/atom_options.F90 *

Src/atomlist.f *

Src/atomlwf.F *

Src/automatic_cell.f *

Src/bands.F *

Src/basic_func.inc *

Src/basic_type.inc *

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/broadcast_projections.F *

Src/broyden_optim.F *

Src/bsc_cellxc.F *

Src/bsd.f *

Src/cart2frac.f *

Src/cell_broyden_optim.F *

Src/cell_fire_optim.F *

Src/cellsubs.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_Data1D.F90 *

Src/class_Data1D.T90 *

Src/class_Data2D.F90 *

Src/class_Data2D.T90 *

Src/class_Distribution.F90 *

Src/class_Fstack_Data1D.F90 *

Src/class_Fstack_Pair_Data1D.F90 *

Src/class_Fstack_Pair_Geometry_SpData2D.F90 *

Src/class_Fstack_Pair_SpData1D.F90 *

Src/class_Geometry.F90 *

Src/class_OrbitalDistribution.F90 *

Src/class_Pair_Data1D.F90 *

Src/class_Pair_Geometry_SpData2D.F90 *

Src/class_Pair_SpData1D.F90 *

Src/class_SpData1D.F90 *

Src/class_SpData1D.T90 *

Src/class_SpData2D.F90 *

Src/class_SpData2D.T90 *

Src/class_Sparsity.F90 *

Src/class_TriMat.F90 *

Src/class_TriMat.T90 *

Src/coceri.f *

Src/compute_dm.F *

Src/compute_ebs_shift.F90 *

Src/compute_energies.F90 *

Src/compute_max_diff.F90 *

Src/compute_norm.F *

Src/compute_pw_matrix.F90 *

Src/conjgr.f *

Src/conjgr_old.f *

Src/constr.f *

Src/coor.F *

Src/coxmol.f *

Src/cpu_time.f90 *

Src/cranknic_evolg.F90 *

Src/cranknic_evolk.F90 *

Src/create_Sparsity_SC.F90 *

Src/create_Sparsity_Union.F90 *

Src/cross.f *

Src/debugmpi.F *

Src/delk.F90 *

Src/denmat.F *

Src/denmatlomem.F *

Src/detover.F *

Src/dfscf.f *

Src/dhscf.F *

Src/diag.F90 *

Src/diag2g.F *

Src/diag2k.F *

Src/diag3g.F *

Src/diag3k.F *

Src/diag_option.F90 *

Src/diagg.F *

Src/diagk.F *

Src/diagk_file.F *

Src/diagkp.F *

Src/diagon.F *

Src/diagonalizeHk.F90 *

Src/diagpol.f *

Src/diagsprl.F *

Src/die.F *

Src/die.F90 *

Src/digcel.f *

Src/dipole.F *

Src/dismin.f *

Src/dm_charge.F90 *

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/errorf.f *

Src/extrae_eventllist.F90 *

Src/extrae_module.f90 *

Src/extrapolateSpData2D.F90 *

Src/extrapolon.f *

Src/f2kcli.F90 *

Src/f2kcli_manual.txt *

Src/f_ppexsi_interface.F90 *

Src/fdf/Coords.dat *

Src/fdf/LICENSE *

Src/fdf/Otherfile *

Src/fdf/README *

Src/fdf/XY.fdf *

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Src/fdf/coords.fdf *

Src/fdf/fdf.F90 *

Src/fdf/fdf.Standard *

Src/fdf/fdf_units.py *

Src/fdf/hostfile *

Src/fdf/io_fdf.F90 *

Src/fdf/iso_fortran_env.F90 *

Src/fdf/makefile *

Src/fdf/parse.F90 *

Src/fdf/prec.F90 *

Src/fdf/sample.F90 *

Src/fdf/sample.fdf *

Src/fdf/submit.sh *

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Src/fdf_extra.F90 *

Src/fdict/LICENSE *

Src/fdict/Makefile *

Src/fdict/Makefile.project *

Src/fdict/README.md *

Src/fdict/arch-makes/clang.make *

Src/fdict/arch-makes/gfortran.make *

Src/fdict/arch-makes/intel.make *

Src/fdict/default_settings.bash *

Src/fdict/ford_doc.md *

Src/fdict/log.org *

Src/fdict/smeka/Makefile.clean *

Src/fdict/smeka/Makefile.common *

Src/fdict/smeka/Makefile.compiler *

Src/fdict/smeka/Makefile.default *

Src/fdict/smeka/Makefile.directory *

Src/fdict/smeka/Makefile.dist *

Src/fdict/smeka/Makefile.doc *

Src/fdict/smeka/Makefile.info *

Src/fdict/smeka/Makefile.install *

Src/fdict/smeka/Makefile.library *

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Src/fdict/smeka/Makefile.pp *

Src/fdict/smeka/Makefile.setup *

Src/fdict/smeka/Makefile.smeka *

Src/fdict/smeka/Makefile.test *

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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

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Tests/ag/ag.fdf

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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

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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_graphene/tbt_graphene-UA.out

Tests/Reference/TranSiesta-TBTrans/ts_graphene/tbt_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/tbt_term3.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/tbt_term4.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-rich.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/ge_fatbands_so.out

Tests/Reference/ge_soc_bands.bands

Tests/Reference/ge_soc_bands.out

Tests/Reference/graphite_c6.out

Tests/Reference/graphite_c6_full.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_bands.out

Tests/Reference/h2o_bands_nc.out

Tests/Reference/h2o_bands_polarized.out

Tests/Reference/h2o_basis.out

Tests/Reference/h2o_coop.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_netcdf.out

Tests/Reference/h2o_op_broyden.out

Tests/Reference/h2o_orderN.out

Tests/Reference/h2o_radialgrid.out

Tests/Reference/h2o_reparam.out

Tests/Reference/h3po4_1.out

Tests/Reference/h3po4_2.out

Tests/Reference/h3po4_3.out

Tests/Reference/h_chain.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/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/nanotube-c-5-0.out

Tests/Reference/oxyn.out

Tests/Reference/partial.out

Tests/Reference/pb_bulk.out

Tests/Reference/pb_bulk_1000.out

Tests/Reference/pb_filter_cutoff.out

Tests/Reference/pb_filter_tol.out

Tests/Reference/pd_ice.out

Tests/Reference/ptcda-au.out

Tests/Reference/ptcda.out

Tests/Reference/scfmix.out

Tests/Reference/si-optical.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/si001.out

Tests/Reference/si111-spinpol.out

Tests/Reference/si2x1h-dipole-gcs.out

Tests/Reference/si2x1h-dipole.out

Tests/Reference/si2x1h-quench.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-mrrr.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/bessel-rich/

Tests/bessel-rich/bessel-rich.fdf

Tests/bessel-rich/bessel-rich.pseudos

Tests/bessel-rich/makefile

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-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-spinpol/si111-spinpol.fdf

Tests/si111/makefile

Tests/si111/si111.fdf

Tests/si111/si111.pseudos

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/eigfat2plot.f90

Util/Bands/gnubands.f90

Util/COOP/Makefile

Util/COOP/dm_creator.F90

Util/COOP/fat.f90

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/Examples/Os.psf

Util/Gen-basis/Examples/o-basis.fdf

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/posix_calls.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/system.f90

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/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/protoNEB.F90

Util/SiestaSubroutine/SimpleTest/Src/Makefile

Util/SiestaSubroutine/SimpleTest/Src/phonons.f90

Util/SiestaSubroutine/SimpleTest/Src/simple_mpi_parallel.f90

Util/SiestaSubroutine/SimpleTest/Src/simple_parallel.f90

Util/SiestaSubroutine/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.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/Examples/graf.bands

Util/Vibra/Examples/si2.bands

Util/Vibra/Examples/si2.vectors

Util/Vibra/Examples/si54.bands

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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