On branch master

Initial commit Changes to be committed: new file: .github/workflows/sphinx.yaml new file: .gitignore new file: .travis.yml new file: CNAME new file: INSTALL new file: LICENSE new file: README.md new file: _config.yml new file: bin/readme.txt new file: bin/wt2.x new file: doc/WannierTools-2.5.1-userguide.pdf new file: doc/source/build.sh new file: doc/source/changes.rst new file: doc/source/citations.rst new file: doc/source/conf.py new file: doc/source/copy.sh new file: doc/source/features.rst new file: doc/source/images/Bi2Se3-Berrycurvature.png new file: doc/source/images/Graphene_dos.png new file: doc/source/images/TiB2_3DFS.png new file: doc/source/images/WannierTools-landaulevel.png new file: doc/source/images/WannierTools-numoccupied.png new file: doc/source/images/WannierTools-surfacecard.png new file: doc/source/images/WannierTools_WCC_plane.png new file: doc/source/images/bulkbands.png new file: doc/source/images/bulkspintext.jpeg new file: doc/source/images/graphene_dirac_cone.png new file: doc/source/images/wannier_tools-logo-crop.png new file: doc/source/images/wanniertools-fermisurface.png new file: doc/source/images/wanniertools-kcube-bulk.png new file: doc/source/images/wanniertools-kplane-bulk.png new file: doc/source/images/wanniertools-kplane-slab.png new file: doc/source/images/wanniertools-sponsors.jpg new file: doc/source/images/wanniertools-surface.png new file: doc/source/index.rst new file: doc/source/input.rst new file: doc/source/installation.rst new file: doc/source/preliminaries.rst new file: doc/source/symmetrization.rst new file: doc/source/tutorials.rst new file: doc/source/tutorials/.DS_Store new file: doc/source/tutorials/Bi2Se3.html new file: doc/source/tutorials/Bi2Se3.rst new file: doc/source/tutorials/FeSi-phonon.rst new file: doc/source/tutorials/IrF4.html new file: doc/source/tutorials/IrF4.rst new file: doc/source/tutorials/MoS2-1Tp.html new file: doc/source/tutorials/MoS2-1Tp.rst new file: doc/source/tutorials/WTe2.html new file: doc/source/tutorials/WTe2.rst new file: doc/source/tutorials/figures/.DS_Store new file: doc/source/tutorials/figures/Bi2Se3_TB_band.png new file: doc/source/tutorials/figures/Bi2Se3_arc_l.png new file: doc/source/tutorials/figures/Bi2Se3_poscar.png new file: doc/source/tutorials/figures/Bi2Se3_spintext.png new file: doc/source/tutorials/figures/Bi2Se3_surfdos_l.png new file: doc/source/tutorials/figures/Bi2Se3_vasp_band.png new file: doc/source/tutorials/figures/Bi2Se3_wanniercenter3D_Z2.png new file: doc/source/tutorials/figures/MoS2-1Tp-bands.png new file: doc/source/tutorials/figures/MoS2-1Tp-poscar.png new file: doc/source/tutorials/figures/MoS2-surfdos_l.png new file: doc/source/tutorials/figures/MoS2_wanniercenter3D_Z2.png new file: doc/source/tutorials/figures/wanniertools-FeSi-phonon.png new file: doc/source/wannier_tools-logo-crop.png new file: examples/3DWeyl-model/Berrycurvature-normalized.gnu-tutorial new file: examples/3DWeyl-model/README.txt new file: examples/3DWeyl-model/Weyl3D_hr.dat new file: examples/3DWeyl-model/writeHmnR.f90 new file: examples/3DWeyl-model/wt.in-AHC new file: examples/3DWeyl-model/wt.in-Berry-curvature new file: examples/3DWeyl-model/wt.in-bands new file: examples/3DWeyl-model/wt.in-chirality new file: examples/3DWeyl-model/wt.in-findnodes new file: examples/3DWeyl-model/wt.in-landaulevel new file: examples/3DWeyl-model/wt.in-surfacestates new file: examples/3DWeyl-model/wt.in-wcc-kz0 new file: examples/3DWeyl-model/wt.in-wcc-kz0.5 new file: examples/Bi2Se3-6Qlayers/Bi2Se3-6Qlayers_hr.dat.tar.gz new file: examples/Bi2Se3-6Qlayers/POSCAR new file: examples/Bi2Se3-6Qlayers/Readme.txt new file: examples/Bi2Se3-6Qlayers/wt.in new file: examples/Bi2Se3/.wt.in.travis new file: examples/Bi2Se3/Bi2Se3_hr.tar.gz new file: examples/Bi2Se3/POSCAR new file: examples/Bi2Se3/README.txt new file: examples/Bi2Se3/clean.sh new file: examples/Bi2Se3/wannier90.win new file: examples/Bi2Se3/wannier90.wout new file: examples/Bi2Se3/wt.in new file: examples/Bi2Se3/wt.in-bands new file: examples/Co2MnGa/README.txt new file: examples/Co2MnGa/wannier90_hr.dat.tar.gz new file: examples/Co2MnGa/wt.in new file: examples/Cu/Readme.txt new file: examples/Cu/post_sigma_OHE.py new file: examples/Cu/rho.gnu new file: examples/Cu/wannier90_hr.dat_nsymm48 new file: examples/Cu/wt.in-FS-contour new file: examples/Cu/wt.in-OHE-evolve new file: examples/Cu/wt.in-OHE-theta0 new file: examples/Cu/wt.in-OHE-theta18 new file: examples/Cu/wt.in-OHE-theta30 new file: examples/Cu/wt.in-OHE-theta45 new file: examples/Cu/wt.in-bands new file: examples/Fe/Fe_225_hr.dat.tar.gz new file: examples/Fe/wt.in-ahe new file: examples/Fe/wt.in-ane new file: examples/FeSi/FORCE_CONSTANTS new file: examples/FeSi/README.txt new file: examples/FeSi/band.conf new file: examples/FeSi/clean.sh new file: examples/FeSi/phonopyTB_hr.dat.tar.gz new file: examples/FeSi/wt.in new file: examples/Graphene/Graphene_hr.dat new file: examples/Graphene/wt.in-bands new file: examples/Graphene/wt.in-bands-plane new file: examples/Graphene/wt.in-bands-valley new file: examples/Graphene/wt.in-dos new file: examples/Graphene/wt.in-fsplane new file: examples/Graphene/wt.in-landaulevel new file: examples/Haldane_model/README.txt new file: examples/Haldane_model/haldane_hr_gen-chern-insulator.py new file: examples/Haldane_model/haldane_hr_gen-gapless.py new file: examples/Haldane_model/haldane_hr_gen-trivial-insulator.py new file: examples/Haldane_model/haldane_hr_gen.py new file: examples/Haldane_model/wt.in-berrycurvature-kpath-EF new file: examples/Haldane_model/wt.in-berrycurvature-kpath-Occupied new file: examples/Haldane_model/wt.in-berrycurvature-kplane-EF new file: examples/Haldane_model/wt.in-chern-insulator new file: examples/Haldane_model/wt.in-gapless new file: examples/Haldane_model/wt.in-trivial-insulator new file: examples/IrF4/IrF4.win new file: examples/IrF4/IrF4_hr.tar.gz new file: examples/IrF4/wt.in new file: examples/MoS2-1Tp/INCAR-wannier new file: examples/MoS2-1Tp/POSCAR new file: examples/MoS2-1Tp/README.txt new file: examples/MoS2-1Tp/wannier90.win new file: examples/MoS2-1Tp/wannier90.wout new file: examples/MoS2-1Tp/wannier90_hr.dat.tar.gz new file: examples/MoS2-1Tp/wt.in new file: examples/MoTe2/bulk/HS.tar.gz new file: examples/MoTe2/bulk/readme.txt new file: examples/MoTe2/bulk/wt.in new file: examples/Pt/readme.txt new file: examples/Pt/wannier90.win new file: examples/Pt/wannier90.wout new file: examples/Pt/wannier90_hr.dat.tar.gz new file: examples/Pt/wt.in new file: examples/README.txt new file: examples/TBG-13.2degree/TBG_13.2_hr.tar.gz new file: examples/TBG-13.2degree/readme.txt new file: examples/TBG-13.2degree/wt.in new file: examples/TBG-13.2degree/wt.in-band new file: examples/TBG-13.2degree/wt.in-bandunfold new file: examples/TBG-13.2degree/wt.in-dos new file: examples/TBG-13.2degree/wt.in-qpiunfold new file: examples/TBG-7.34degree/POSCAR-relaxed new file: examples/TBG-7.34degree/POSCAR-rigid new file: examples/TBG-7.34degree/TG_hr.dat-dense.tar.gz new file: examples/TBG-7.34degree/TG_hr.dat-sparse.tar.gz new file: examples/TBG-7.34degree/bulkek.gnu0 new file: examples/TBG-7.34degree/readme.txt new file: examples/TBG-7.34degree/spectrum_unfold_kplane.gnu0 new file: examples/TBG-7.34degree/system.in-dense new file: examples/TBG-7.34degree/system.in-sparse new file: examples/TBG-7.34degree/wcc.gnu0 new file: examples/TBG-7.34degree/wt.in-bands-dense new file: examples/TBG-7.34degree/wt.in-bands-sparse new file: examples/TBG-7.34degree/wt.in-bands-valley-dense new file: examples/TBG-7.34degree/wt.in-bands-valley-sparse new file: examples/TBG-7.34degree/wt.in-dos-dense new file: examples/TBG-7.34degree/wt.in-unfolding-kpath new file: examples/TBG-7.34degree/wt.in-unfolding-kplane new file: examples/TBG-7.34degree/wt.in-wilsonloop-dense new file: examples/TDBG_1.89degree/README.md new file: examples/TDBG_1.89degree/TDBG_m17_hr.dat.tar.gz new file: examples/TDBG_1.89degree/wt.in-bands new file: examples/TDBG_1.89degree/wt.in-dos new file: examples/TDBG_1.89degree/wt.in-landaulevel new file: examples/TaAs/README.txt new file: examples/TaAs/wannier90_hr.dat.tar.gz new file: examples/TaAs/wt.in-bands new file: examples/TaAs/wt.in-findnodes new file: examples/TaAs/wt.in-surfacestates new file: examples/TiB2/wann_symmed_nosoc.tar.gz new file: examples/TiB2/wt.in new file: examples/TiB2/wt.in-3dfs new file: examples/TiB2/wt.in-fs_kplane new file: examples/TiB2/wt.in-tib2 new file: examples/WC/POSCAR new file: examples/WC/wannier90.win new file: examples/WC/wannier90_hr.dat.tar.gz new file: examples/WC/wt.in new file: examples/WSe2-1Tp/wannier90.win new file: examples/WSe2-1Tp/wannier90_hr.dat.tar.gz new file: examples/WSe2-1Tp/wt.in new file: examples/WTe2/POSCAR new file: examples/WTe2/WTe2_ZT_SOC_hr.tar.gz new file: examples/WTe2/wannier90.win new file: examples/WTe2/wannier90.wout new file: examples/WTe2/wt.in new file: examples/WannierTools_tutorial_2020_Haldane_model.pdf new file: examples/WannierTools_tutorial_2020_Weyl_semimetal.pdf new file: examples/WannierTools_tutorial_2020_topological_insulator.pdf new file: examples/ZrSiS/INCAR new file: examples/ZrSiS/POSCAR new file: examples/ZrSiS/POTCAR new file: examples/ZrSiS/ZrSiS-nsoc.tar.gz new file: examples/ZrSiS/wannier90.win new file: examples/ZrSiS/wt.in new file: examples/ZrTe/Readme.md new file: examples/ZrTe/ZrTe_hr.tar.gz new file: examples/ZrTe/clean.sh new file: examples/ZrTe/wannier90.win new file: examples/ZrTe/wt.in-berrycurvature new file: examples/ZrTe/wt.in-findnodes new file: examples/ZrTe/wt.in-mirrorchernnumber new file: examples/band_unfolding/C_vacancy_Diamond/C_vacancy_Diamond_hr.dat.tar.gz new file: examples/band_unfolding/C_vacancy_Diamond/Diamond_hr.dat.tar.gz new file: examples/band_unfolding/C_vacancy_Diamond/README.txt new file: examples/band_unfolding/C_vacancy_Diamond/wt.in-Diamond new file: examples/band_unfolding/C_vacancy_Diamond/wt.in-bands_C_vacancy_Diamond new file: examples/band_unfolding/C_vacancy_Diamond/wt.in-unfold_C_vacancy_Diamond new file: examples/band_unfolding/README.txt new file: examples/band_unfolding/Si_dopped_Diamond/Diamond_hr.dat.tar.gz new file: examples/band_unfolding/Si_dopped_Diamond/README.txt new file: examples/band_unfolding/Si_dopped_Diamond/Si_dopped_Diamond_hr.dat.tar.gz new file: examples/band_unfolding/Si_dopped_Diamond/wt.in-Diamond new file: examples/band_unfolding/Si_dopped_Diamond/wt.in-bands_Si_dopped_Diamond new file: examples/band_unfolding/Si_dopped_Diamond/wt.in-unfold_Si_dopped_Diamond new file: examples/band_unfolding/twisted_bilayer_graphene_13.2degree/README.txt new file: examples/band_unfolding/twisted_bilayer_graphene_13.2degree/tbg_hr.dat.tar.gz new file: examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-bands new file: examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-qpiunfold new file: examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-unfold_bands new file: examples/electron-hole-compensated/Free_compensate_model_hr.dat new file: examples/electron-hole-compensated/writeHmnR.f90 new file: examples/electron-hole-compensated/wt.in new file: examples/input.dat-2d new file: examples/run_test_Bi2Se3.sh new file: requirements.txt new file: src/Boltz_transport_anomalous.f90 new file: src/LICENSE new file: src/Makefile new file: src/Makefile.gfortran new file: src/Makefile.gfortran-mpi new file: src/Makefile.gfortran_travis new file: src/Makefile.intel-mpi new file: src/Makefile.intel-mpi-for-developer new file: src/Makefile.intel-mpi-with-ARPACK new file: src/Makefile.intel-seq new file: src/berry.f90 new file: src/berrycurvature.f90 new file: src/c_fortran_zgssv.c new file: src/dos.f90 new file: src/effective_mass.f90 new file: src/eigen.f90 new file: src/ek_bulk.f90 new file: src/ek_bulk2D.f90 new file: src/ek_bulk_polar.f90 new file: src/ek_ribbon.f90 new file: src/ek_slab.f90 new file: src/ekb_ribbon.f90 new file: src/fermiarc.f90 new file: src/fermisurface.f90 new file: src/findnodes.f90 new file: src/ham_bulk.f90 new file: src/ham_qlayer2qlayer.f90 new file: src/ham_ribbon.f90 new file: src/ham_ribbon_b.f90 new file: src/ham_slab.f90 new file: src/inverse.f90 new file: src/lanczos_sparse.f90 new file: src/landau_level.f90 new file: src/landau_level_sparse.f90 new file: src/main.f90 new file: src/mat_mul.f90 new file: src/math_lib.f90 new file: src/mgmres.f90 new file: src/module.f90 new file: src/orbital_momenta.f90 new file: src/proteus.f90 new file: src/psi.f90 new file: src/rand.f90 new file: src/readHmnR.f90 new file: src/readinput.f90 new file: src/sigma.f90 new file: src/sigma_OHE.f90 new file: src/sparse.f90 new file: src/superlu_config.fh new file: src/surfgreen.f90 new file: src/surfstat.f90 new file: src/symmetry.f90 new file: src/unfolding.f90 new file: src/wanniercenter.f90 new file: src/wanniercenter_adaptive.f90 new file: src/wt2.x new file: src/wt_aux.f90 new file: useful_scripts/plot_Weyl_Points_in_3D_Brillouin_Zone/Nodes.dat new file: useful_scripts/plot_Weyl_Points_in_3D_Brillouin_Zone/README.md new file: useful_scripts/plot_Weyl_Points_in_3D_Brillouin_Zone/myplane.py new file: useful_scripts/plot_Weyl_Points_in_3D_Brillouin_Zone/myplane.pyc new file: useful_scripts/plot_Weyl_Points_in_3D_Brillouin_Zone/plot_Weyl_Points_in_3D_Brillouin_Zone.py new file: useful_scripts/post_sigma_OHE/README.md new file: useful_scripts/post_sigma_OHE/post_sigma_OHE.py new file: utility/Readme.md new file: utility/phonopyTB/README.txt new file: utility/phonopyTB/band.conf new file: utility/phonopyTB/fcmat2hr.py new file: utility/phonopyTB/fcmat2hr.pyc new file: utility/phonopyTB/get_degen.py-bak new file: utility/phonopyTB/phonon_hr.py new file: utility/twisted_graphene_system_kp_model/Makefile new file: utility/twisted_graphene_system_kp_model/README.md new file: utility/twisted_graphene_system_kp_model/eigen.f90 new file: utility/twisted_graphene_system_kp_model/ek_bulk.f90 new file: utility/twisted_graphene_system_kp_model/gen_hk.f90 new file: utility/twisted_graphene_system_kp_model/main.f90 new file: utility/twisted_graphene_system_kp_model/module.f90 new file: utility/twisted_graphene_system_kp_model/readinput.f90 new file: utility/twisted_graphene_system_kp_model/system.in new file: utility/twisted_graphene_system_tight_binding/Makefile new file: utility/twisted_graphene_system_tight_binding/POSCAR new file: utility/twisted_graphene_system_tight_binding/POSCAR-Folded new file: utility/twisted_graphene_system_tight_binding/POSCAR-SURFACE new file: utility/twisted_graphene_system_tight_binding/POSCAR-mag new file: utility/twisted_graphene_system_tight_binding/POSCAR-rigid new file: utility/twisted_graphene_system_tight_binding/POSCAR-rotated new file: utility/twisted_graphene_system_tight_binding/POSCAR-slab new file: utility/twisted_graphene_system_tight_binding/TG_hr.dat new file: utility/twisted_graphene_system_tight_binding/WT.out new file: utility/twisted_graphene_system_tight_binding/WT.out-wt new file: utility/twisted_graphene_system_tight_binding/generate_crystal_structure.f90 new file: utility/twisted_graphene_system_tight_binding/generate_hr.f90 new file: utility/twisted_graphene_system_tight_binding/hr.dat-dense new file: utility/twisted_graphene_system_tight_binding/hrgen.out new file: utility/twisted_graphene_system_tight_binding/input.dat new file: utility/twisted_graphene_system_tight_binding/main.f90 new file: utility/twisted_graphene_system_tight_binding/module.f90 new file: utility/twisted_graphene_system_tight_binding/readinput.f90 new file: utility/twisted_graphene_system_tight_binding/readme.md new file: utility/twisted_graphene_system_tight_binding/rigid_structure.lammps new file: utility/twisted_graphene_system_tight_binding/system.in new file: utility/twisted_graphene_system_tight_binding/wt.in new file: utility/wannhr_symm/INSTALL new file: utility/wannhr_symm/README new file: utility/wannhr_symm/eg_spinfull_TaAs.tar.gz new file: utility/wannhr_symm/lib/__init__.py new file: utility/wannhr_symm/lib/atoms.py new file: utility/wannhr_symm/lib/get_angle.py new file: utility/wannhr_symm/lib/get_euler_angle.py new file: utility/wannhr_symm/lib/get_orb_rotmat_twostep.py new file: utility/wannhr_symm/lib/get_point_group_rotmat_twostep.py new file: utility/wannhr_symm/lib/get_point_group_rotmat_twostep.py-bak new file: utility/wannhr_symm/lib/get_symmop.py new file: utility/wannhr_symm/lib/kvec.py new file: utility/wannhr_symm/lib/poswansymop_datas.py new file: utility/wannhr_symm/lib/read_hamr.py new file: utility/wannhr_symm/lib/read_poswan.py new file: utility/wannhr_symm/lib/rot_rpt.py new file: utility/wannhr_symm/lib/rotate.py new file: utility/wannhr_symm/lib/tran.py new file: utility/wannhr_symm/symmhr_addrptblock/README.py new file: utility/wannhr_symm/symmhr_addrptblock/__init__.py new file: utility/wannhr_symm/symmhr_addrptblock/symmhr_addrptblock.py new file: utility/wannhr_symm_Mag/INSTALL new file: utility/wannhr_symm_Mag/README new file: utility/wannhr_symm_Mag/example_mag/POSCAR new file: utility/wannhr_symm_Mag/example_mag/job.sh new file: utility/wannhr_symm_Mag/example_mag/locaxis.in new file: utility/wannhr_symm_Mag/example_mag/magmom.in new file: utility/wannhr_symm_Mag/example_mag/poscar.in new file: utility/wannhr_symm_Mag/example_mag/raw_hr.tar.gz new file: utility/wannhr_symm_Mag/example_mag/wann.in new file: utility/wannhr_symm_Mag/lib_Mag/__init__.py new file: utility/wannhr_symm_Mag/lib_Mag/a.py new file: utility/wannhr_symm_Mag/lib_Mag/atoms.py new file: utility/wannhr_symm_Mag/lib_Mag/dets_rot.py new file: utility/wannhr_symm_Mag/lib_Mag/get_angle.py new file: utility/wannhr_symm_Mag/lib_Mag/get_euler_angle.py new file: utility/wannhr_symm_Mag/lib_Mag/get_orb_rotmat_twostep.py new file: utility/wannhr_symm_Mag/lib_Mag/get_orb_rotmat_twostep_sv.py new file: utility/wannhr_symm_Mag/lib_Mag/get_point_group_rotmat_twostep.py new file: utility/wannhr_symm_Mag/lib_Mag/get_symmop.py new file: utility/wannhr_symm_Mag/lib_Mag/kvec.py new file: utility/wannhr_symm_Mag/lib_Mag/poswansymop_datas.py new file: utility/wannhr_symm_Mag/lib_Mag/read_hamr.py new file: utility/wannhr_symm_Mag/lib_Mag/read_poswan.py new file: utility/wannhr_symm_Mag/lib_Mag/rot_rpt.py new file: utility/wannhr_symm_Mag/lib_Mag/rotate.py new file: utility/wannhr_symm_Mag/lib_Mag/tran.py new file: utility/wannhr_symm_Mag/symmhr_addrptblock/__init__.py new file: utility/wannhr_symm_Mag/symmhr_addrptblock/symmhr_addrptblock_magnetic_conjugate_when_primed.py new file: version.txt new file: wt-logo.jpg
yanyi010 · May 8, 2024 · dbb83cf · dbb83cf
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diff --git a/.github/workflows/sphinx.yaml b/.github/workflows/sphinx.yaml
@@ -0,0 +1,25 @@
+name: Docs
+on: [push, pull_request, workflow_dispatch]
+permissions:
+    contents: write
+jobs:
+  docs:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v3
+      - name: Install dependencies
+        run: |
+          pip install sphinx sphinx_rtd_theme sphinx-copybutton pydata-sphinx-theme
+      - name: Sphinx build
+        run: |
+          sphinx-build -a -b html doc/source _build
+      - name: Deploy
+        uses: peaceiris/actions-gh-pages@v3
+        if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/master' }}
+        with:
+          publish_branch: gh-pages
+          github_token: ${{ secrets.GH_PAGE_ACTION_TOKEN }}
+          publish_dir: _build/
+          force_orphan: true
+          cname: www.wanniertools.com
diff --git a/.gitignore b/.gitignore
@@ -0,0 +1,7 @@
+*~
+*/*.o
+*/*.mod
+*/*~
+*/*/*~
+*/*/sigma*dat
+*/*/rho*dat
diff --git a/.travis.yml b/.travis.yml
@@ -0,0 +1,26 @@
+language: c
+sudo: true
+
+addons:
+   apt:
+      packages:
+         - gfortran
+         - libblas-dev 
+         - liblapack-dev 
+
+install:
+   - cd src
+   - cp Makefile.gfortran_travis Makefile
+   - make 
+   - cd ..
+
+script:
+   - cd examples
+   - sh run_test_Bi2Se3.sh
+   - cd ../src
+
+after_success:
+   - bash <(curl -s https://codecov.io/bash)
+
+fixes:
+     - "build/::src/"
diff --git a/CNAME b/CNAME
@@ -0,0 +1 @@
+www.wanniertools.com
diff --git a/INSTALL b/INSTALL
@@ -0,0 +1,31 @@
+WannierTools is written in Fortran90. Eventually, Fortran compiler is required to install it. At present,
+we only support the installation on Mac or Linux or other Unix like systems.
+
+1. Download the package
+a. You can download the latest develop branch by using "git clone"
+git clone https://github.com/quanshengwu/wannier_tools.git
+b. You could also download the release version on page
+https://github.com/quanshengwu/wannier_tools/releases
+
+2. After the download, uncompress it if necessary. The source file is included in the src/ folder.
+The executable binary will be copied to bin/ folder after compilation. There are several examples
+in the examples/ folder. The symmetrization module is in the wannhr_symm/ folder which is an
+independent python package.
+
+3. Go into the folder src/ for the compilation. We prepared several Makefiles for different usage.
+Please copy the one that you need into Makefile like
+
+cp Makefile.intel-mpi Makefile
+
+
+4. Modify Makefile 
+a. Choose the lapack and Blas library by setting LIBS.
+b. if you want to use mpi, please add -DMPI as an option of compiler F90.
+
+5. Make it by typing
+
+make
+
+6. After the compilation, binary wt.x will be generated and copied to ../bin/ folder.
+
+7. About the usage, please visit website www.wanniertools.com
diff --git a/LICENSE b/LICENSE
diff --git a/README.md b/README.md
@@ -0,0 +1,164 @@
+# WannierTools [![Build Status](https://travis-ci.org/quanshengwu/wannier_tools.svg?branch=master)](https://travis-ci.org/quanshengwu/wannier_tools)  [![codecov](https://codecov.io/gh/quanshengwu/wannier_tools/branch/master/graph/badge.svg)](https://codecov.io/gh/quanshengwu/wannier_tools)
+
+![wanniertools-logo](wt-logo.jpg "WannierTools logo")
+
+The homepage of the WannierTools code is [**https://www.wanniertools.org**](https://www.wanniertools.org)
+
+Full documentation of WannierTools is on website [**http://www.wanniertools.com**](http://quanshengwu.github.io/wannier_tools/)
+
+QQ group number : 709225749
+
+![](https://lh3.googleusercontent.com/-NGkPcF7iUDY/Vy-34BbICBI/AAAAAAAAASY/e2YiWSnQJD4jpHh-kDWceThf2jKKSGAxwCCo/s526/wannier_tools-logo-purple.jpg)
+
+**Authors and contributors**
+-------------
+WannierTools was initialized by QuanSheng Wu (IOP CAS) and Shengnan Zhang (IOP CAS) at IOP CAS Beijing in 2012. 
+Now, it's an open-source software, there are serveral contributors including
+
+* Changming Yue (SusTech) : symmetrization of Wannier tight-binding Hamiltonian and obtain phonon tight-binding Hamiltonian.
+* Yifei Guan (EPFL CH) : Landau level calculation.
+* Tiantian Zhang (Tokyo Institute of Technology ): LOTO correction in phonon systems.
+* Yi Liu (BNU Beijing) : Ruge-Kutta integration.
+* Jianzhou Zhao (SWUST): QPI in kpath mode.
+* Hanqi Pi (IOP CAS) : Anomalous Nerest Effects.
+
+**Pull down the package**
+-------------------------
+
+The developing branch can be fetched by
+
+```
+git clone https://github.com/quanshengwu/wannier_tools.git
+```
+
+The stable branch can be downloaded in
+
+[**https://github.com/quanshengwu/wannier\_tools/releases**](https://github.com/quanshengwu/wannier_tools/releases)
+
+
+**Brief introductions**
+-------------------------
+We present an open-source software package WannierTools, a software for investigation of novel topological materials. 
+This code works in the tight-binding framework, which can be generated by another software package Wannier90. 
+It can help to classify the topological phase of a given materials by calculating the Wilson loop, 
+and can get the surface state spectrum which is detected by angle resolved photoemission (ARPES) and in 
+scanning tunneling microscopy (STM) experiments . It also identifies positions of Weyl/Dirac points and nodal line structures, 
+calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone(BZ). 
+Besides, WannierTools also can calculate ordinary magnetoresistance for non-magnetic metal and semimetal 
+using Boltzmann transport theory, calculate Landau level spectrum with given magnetic field direction and strength, 
+and get unfolded energy spectrum from a supercell calculation.
+
+**License and Citation**
+-------------------------
+WannierTools was released under GPL V3. If you use our code for your research, please cite it properly, 
+like  “ The surface spectrums or Berry curvature, Wilson loop, Weyl/Dirac points, Nodal line,  Chirality et al.
+are calculated by the software package WannierTools~\cite{Wu2018}. "
+
+Please use **WannierTools** instead of "wannier_tools" , "wannier-tools" or WannierTool" when you cite our software.
+
+For the surface state calculation, please also cite {Sancho1985}. 
+
+For the Wilson loop calculation, please also cite PhysRevB.84.075119 and PhysRevB.83.035108.
+
+For magnetoresistance calculation, please also cite Magnetoresistance from Fermi surface topology, ShengNan Zhang, QuanSheng Wu, Yi Liu, and Oleg V. Yazyev, Phys. Rev. B 99, 035142 (2019)
+
+For non-magnetic symmetrization processing, please cite "wannhr_symm: A tool for symmetrization of non-magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm/, Changming Yue".
+
+For magnetic symmetrization processing, please cite "wannhr_symm_Mag: A tool for symmetrization of magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm_Mag, Changming Yue".
+
+For phonon system calculation, please cite "PhononTB: a tool to construct tight-binding model for phonon systems, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/phonopyTB, Changming Yue". 
+
+Reference 
+
+```
+@article{WU2018,
+title = "WannierTools : An open-source software package for novel topological materials",
+journal = "Computer Physics Communications",
+volume = "224",
+pages = "405 - 416",
+year = "2018",
+doi = "https://doi.org/10.1016/j.cpc.2017.09.033",
+url = "http://www.sciencedirect.com/science/article/pii/S0010465517303442",
+issn = "0010-4655",
+preprint = "arXiv:1703.07789",
+author = "QuanSheng Wu and ShengNan Zhang and Hai-Feng Song and Matthias Troyer and Alexey A. Soluyanov",
+keywords = "Novel topological materials, Topological number, Surface state, Tight-binding model"
+}
+```
+
+Sancho1985: [Highly convergent schemes for the calculation of bulk and surface Green functions, M P Lopez Sancho, J M Lopez Sancho, J M L Sancho and J Rubio, J.Phys.F.Met.Phys.15(1985)851-858](http://iopscience.iop.org/article/10.1088/0305-4608/15/4/009/meta;jsessionid=A349A81FE38B2B55DB42032F6792B275.c1)
+
+**Citations**
+----------------
+
+[Full list of citations from the ADS Databases](http://adsabs.harvard.edu/abs/2018CoPhC.224..405W/citations)
+
+* Non-Abelian band topology in noninteracting metals, **QuanSheng Wu**, Alexey A. Soluyanov, and Tomas Bzdusek, Science 365, 1273 (2019)
+* Phonon-Induced Topological Transition to a Type-II Weyl Semimetal, Lin-Lin Wang, Na Hyun Jo, Yun Wu, QuanSheng Wu, Adam Kaminski, Paul C. Canfield, Duane D. Johnson, [arXiv:1703.07292] (https://128.84.21.199/abs/1703.07292)
+* Unique topological surface states of full-Heusler topological crystalline insulators, Anh Pham and Sean Li, [Phys. Rev. B 95, 115124 (2017)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.115124)
+* Saddle-like topological surface states on the TT'X family of compounds (T, T' = Transition metal, X= Si, Ge) Bahadur Singh, Xiaoting Zhou, Hsin Lin, Arun Bansil, [arXiv:1703.04048] (https://arxiv.org/abs/1703.04048)
+* Hidden Weyl points in centrosymmetric paramagnetic metals, Dominik Gresch, **QuanSheng Wu**, Georg W Winkler and Alexey A Soluyanov, [New J. Phys. 19 (2017) 035001](https://doi.org/10.1088/1367-2630/aa5de7)
+* Topological semimetal to insulator quantum phase transition in the Zintl compounds Ba2X(X=Si,Ge), Ziming Zhu, Mingda Li, and Ju Li, [Phys. Rev. B 94, 155121](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.155121), (2016)
+* Heavy Weyl fermion state in CeRu4Sn6, Yuanfeng Xu, Changming Yue, Hongming Weng, Xi Dai, [arXiv:1608.04602](http://arxiv.org/abs/1608.04602),Phys. Rev. X 7, 011027 (2017) 
+* Triple Point Topological Metals Ziming Zhu, Georg W. Winkler, **QuanSheng Wu**, Ju Li, Alexey A. Soluyanov  [arXiv:1605.04653](http://arxiv.org/abs/1605.04653) Phys. Rev. X 6, 031003 – Published 7 July 2016.
+* Fermi arcs and their topological character in the candidate type-II Weyl semimetal MoTe2, A. Tamai, **Q. S. Wu**, I. Cucchi, F. Y. Bruno, S. Ricco, T.K. Kim, M. Hoesch, C. Barreteau, E. Giannini, C. Bernard, A. A. Soluyanov, F. Baumberger  [arXiv:1604.08228](http://arxiv.org/abs/1604.08228)   [Phys. Rev. X 6, 031021 (2016)](http://journals.aps.org/prx/abstract/10.1103/PhysRevX.6.031021)
+* Nodal-chain metals, Tomáš Bzdušek, **QuanSheng Wu**, Andreas Rüegg, Manfred Sigrist, Alexey A. Soluyanov [arXiv:1604.03112, 2016 ](https://arxiv.org/abs/1604.03112) [Nature (2016) doi:10.1038/nature19099](http://www.nature.com/nature/journal/vaop/ncurrent/full/nature19099.html).
+* Surface states and bulk electronic structure in the candidate type-II Weyl semimetal WTe2, F. Y. Bruno, A. Tamai, **Q. S. Wu**, I. Cucchi, C. Barreteau, A. de la Torre, S. McKeown Walker, S. Riccò, Z. Wang, T. K. Kim, M. Hoesch, M. Shi, N. C. Plumb, E. Giannini, A. A. Soluyanov, F. Baumberger [arXiv:1604.02411, 2016](https://arxiv.org/abs/1604.02411)
+* Topological Phases in InAs1−xSbx: From Novel Topological Semimetal to Majorana Wire, Georg W. Winkler, **QuanSheng Wu**, Matthias Troyer, Peter Krogstrup, Alexey A. Soluyanov [arxiv:1602.07001, 2016](https://arxiv.org/abs/1602.07001)
+* Type-II Weyl semimetals, Alexey A. Soluyanov,	Dominik Gresch,	Zhijun Wang,	**QuanSheng Wu**,	Matthias Troyer,	Xi Dai	& B. Andrei Bernevig, [Nature 527, 495–498 (26 November 2015)](http://www.nature.com/nature/journal/v527/n7579/full/nature15768.html) 
+* Topologically nontrivial electronic states in CaSn3
+Sunny Gupta, Rinkle Juneja,  Ravindra Shinde, and  Abhishek K. Singha)
+Journal of Applied Physics 121, 214901 (2017); http://dx.doi.org/10.1063/1.4984262
+* Transition between strong and weak topological insulator in ZrTe5 and HfTe5
+Zongjian Fan , Qi-Feng Liang , Y. B. Chen, Shu-Hua Yao & Jian Zhou
+http://www.nature.com/articles/srep45667
+* Hidden Weyl points in centrosymmetric paramagnetic metals
+Dominik Gresch1,3, QuanSheng Wu1, Georg W Winkler1 and Alexey A Soluyanov1,2
+http://iopscience.iop.org/article/10.1088/1367-2630/aa5de7
+
+* New Group V Elemental Bilayers: A Tunable Structure Model with 4,6,8-atom Rings
+Xiangru Kong, Linyang Li, Ortwin Leenaerts, Xiong-jun Liu, François M. Peeters
+https://arxiv.org/abs/1703.03550
+* Hybrid Dirac Semimetal in CaAgBi Materials Family
+Cong Chen, Shan-Shan Wang, Lei Liu, Zhi-Ming Yu, Xian-Lei Sheng, Ziyu Chen, Shengyuan A. Yang
+https://arxiv.org/abs/1706.03915
+* Multiple types of topological fermions in transition metal silicides
+Peizhe Tang, Quan Zhou, Shou-Cheng Zhang
+https://arxiv.org/abs/1706.03817
+
+* Novel Spin-Orbit Dirac Point in Monolayer HfGeTe  
+Shan Guan, Ying Liu, Zhi-Ming Yu, Shan-Shan Wang, Yugui Yao, Shengyuan A. Yang
+https://arxiv.org/abs/1706.08692
+* Quantum anomalous Hall effect in stable 1T-YN2 monolayer with a large nontrivial band gap and high Chern number 
+Xiangru Kong, Linyang Li, Ortwin Leenaerts, Weiyang Wang, Xiong-Jun Liu, François M. Peeters
+https://arxiv.org/abs/1707.01841
+* Extremely large magnetoresistance and Kohler's rule in PdSn4: a complete study of thermodynamic, transport and band structure properties
+Na Hyun Jo, Yun Wu, Lin-Lin Wang, Peter P. Orth, Savannah S. Downing, Soham Manni, Dixiang Mou, Duane D. Johnson, Adam Kaminski, Sergey L. Bud'ko, Paul C. Canfield
+https://arxiv.org/abs/1707.05706
+* https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.024106
+Ternary Weyl semimetal NbIrTe4 proposed from first-principles calculation
+Lei Li, Huan-Huan Xie, Jing-Sheng Zhao, Xiao-Xiong Liu, Jian-Bo Deng, Xian-Ru Hu, and Xiao-Ma TaoPhys. Rev. B 96, 024106 – Published 18 July 2017
+* A new strongly topological node-line semimetal β-PbO2
+Zhenwei Wang and Guangtao Wang
+https://doi.org/10.1016/j.physleta.2017.06.041
+* Robust Large Gap Quantum Spin Hall Insulators in Methyl-functionalized III-Bi Buckled Honeycombs
+Qing Lu, Busheng Wang, Xiang-Rong Chen, Wu-Ming Liu
+https://arxiv.org/abs/1707.07120
+* Ferromagnetic Type-II Weyl Semimetal in Pyrite Chromium Dioxide
+R. Wang, Y. J. Jin, J. Z. Zhao, Z. J. Chen, Y. J. Zhao, H. Xu
+https://arxiv.org/abs/1707.08899v1
+* Robustness of topological states with respect to lattice instability in the nonsymmorphic topological insulator KHgSb
+* Chen, T.-T. Zhang, C.-J. Yi, Z.-D. Song, W.-L. Zhang, T. Zhang, Y.-G. Shi, H.-M. Weng, Z. Fang, P. Richard, and H. Ding
+Phys. Rev. B 96, 064102 – Published 4 August 2017
+https://doi.org/10.1103/PhysRevB.96.064102
+* Two-dimensional Hexagonal M3C2 (M = Zn, Cd, Hg) Monolayer: Novel Quantum Spin Hall Insulators and Dirac Cone Materials
+Peng-Fei Liu , Liujiang Zhou , Sergei Tretiak and Li-Ming Wu
+DOI: 10.1039/C7TC02739G (Paper) J. Mater. Chem. C, 2017, Accepted Manuscript
+* Topological Type-II Nodal Line Semimetal and Dirac Semimetal Statein Stable Kagome Compound Mg3Bi2
+Xiaoming Zhang, Lei Jin, Xuefang Dai, and Guodong Liu,
+School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China
+http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.7b02129
+* A nonmagnetic topological Weyl semimetal in quaternary Heusler compound CrAlTiV
+Xiaoxiong Liu, Lei Li, Yvgui Cui, Jianbo Deng, and Xiaoma Tao
+http://dx.doi.org/10.1063/1.4986155
+ Appl. Phys. Lett. 111, 122104 (2017)
diff --git a/_config.yml b/_config.yml
@@ -0,0 +1 @@
+theme: jekyll-theme-slate
diff --git a/bin/readme.txt b/bin/readme.txt
@@ -0,0 +1 @@
+this is a blank file
diff --git a/bin/wt2.x b/bin/wt2.x
diff --git a/doc/WannierTools-2.5.1-userguide.pdf b/doc/WannierTools-2.5.1-userguide.pdf
diff --git a/doc/source/build.sh b/doc/source/build.sh
@@ -0,0 +1,8 @@
+# build html version of documentation
+# after buiding, you can open the index.html in build/html/
+sphinx-build -a -b html . build/html
+
+# build pdf version of documentation
+#sphinx-build -a -b latex . build/latex
+#make -C build/latex all-pdf
+#cp build/latex/WannierTools.pdf .
diff --git a/doc/source/changes.rst b/doc/source/changes.rst
@@ -0,0 +1,83 @@
+
+**Updates**
+^^^^^^^^^^^^^^^^
+
+.. role:: blue
+
+**WannierTools V2.7.0** Jul 24 2023
+
+1. Add a new function to calculate anomalous Nerest Effect (ANE).
+
+2. Add a new function to calculate spin Hall conductivity (SHC).
+
+3. Add a python code (utility/wannhr_symm_Mag) to symmetrize the magnetic tight-binding model hr.dat.
+
+4. Add a post-processing tool (useful_scripts/post_sigma_OHE/post_sigma_OHE.py) to calculate the resistivity. The format of output files of conductivity tensor was changed.
+
+5. Fixed a bug in QPI calculation.
+
+6. Fixed several bugs related to atomic units
+
+**WannierTools V2.6.0** Feb 24 2020
+
+1. Add a new function to calculate the Landau levels including the Hofstadter butterfly and Wannier diagram.
+
+2. Extend the HmnR format from dense format which is defined by Wannier90 to a sparse format which only store the 
+   non-zero entries of HmnR.
+
+
+**WannierTools V2.5.0** Dec 9 2019
+
+1. Add a new function to calculate ordinary magnetoresistance of a nonmagnetic metal or semimetal with given magnetic field. See ref. Magnetoresistance from Fermi surface topology, ShengNan Zhang, QuanSheng Wu, Yi Liu, and Oleg V. Yazyev, Phys. Rev. B 99, 035142 (2019)
+
+2. Add a new function to calculate unfolded bands from a supercell calculation. 
+
+
+**WannierTools V2.4.2** July 9 2019
+
+1. Write out POSCAR-slab to help user to perform DFT calculations. 
+
+2. Add a new funtion to calculate the projected spin texture for the bulk system with vacuum or without inversion symmetry. 
+   BulkSpintext_calc = T.
+   Add a new CARD called SELECTED_ATOMS to control the projection. 
+
+**WannierTools V2.4.0** Sep 1 2018
+
+1. We have a big update in this version, since Changming Yue put his symmetrization code into WannierTools. So now we can symmetrize the Wannier functions based tight binding model. This funcionality is included in the wannhr_symm/ folder. 
+
+2. Fixed a bug about reading Rcut. 
+
+3. Distinguish two dual surface in the slab band calculation. 
+
+4. Update an example about calculating the mirror Chern number of ZrTe.
+
+**Develop branch** June 27 2018
+We added the test version of phonon system. Welcome to git clone the develop branch and test it.
+
+.. code:: console
+
+   git clone https://github.com/quanshengwu/wannier_tools.git
+
+
+**WannierTools V2.3.0**
+
+1. Fixed a bug.
+2. Add Translate_to_WS_calc in the CONTROL namelist. This works for BulkFS_plane_calc.
+
+**WannierTools V2.2.9**
+
+1. Fixed several bugs.
+
+2. Added two new functionalities:
+
+a. Calculate the energy levels at given k points in the KPOINTS_3D card. This is called the point mode.
+
+b. Calculate anomalous Hall conductivity (AHC).
+
+**WannierTools V2.2.6**
+
+1. Discard the Miller indicies
+
+2. Discard the third vector in the SURFACE card. The surface plane is specified only by two lattice vectors sitting on it.
+
+