tbkit 0.2.1__tar.gz → 0.4.0__tar.gz

{tbkit-0.2.1/tbkit.egg-info → tbkit-0.4.0}/PKG-INFO

@@ -1,8 +1,9 @@
 Metadata-Version: 2.4
 Name: tbkit
-Version: 0.2.1
-Summary: A Python package to build and solve Tight-Binding models, for research and education.
+Version: 0.4.0
+Summary: A Python package to build and solve Tight-Binding models.
 Author-email: Charles Poli <cpoli374@gmail.com>
+Maintainer-email: cpoli <cpoli374@gmail.com>
 License-Expression: BSD-3-Clause
 Project-URL: Homepage, https://github.com/cpoli/tbkit
 Classifier: Intended Audience :: Education
@@ -18,13 +19,14 @@ Requires-Dist: matplotlib>=3.7
 Provides-Extra: test
 Requires-Dist: pytest>=7; extra == "test"
 Requires-Dist: pytest-cov>=4; extra == "test"
+Requires-Dist: pytest-xdist>=3.2; extra == "test"
 Provides-Extra: docs
 Requires-Dist: sphinx>=7; extra == "docs"
 Requires-Dist: pydata-sphinx-theme>=0.15; extra == "docs"
 Requires-Dist: sphinx-gallery>=0.15; extra == "docs"
 Dynamic: license-file
 
-# tbkit — a Tight-Binding package for research and education
+# tbkit — a Tight-Binding package
 
 [![tests](https://github.com/cpoli/tbkit/actions/workflows/tests.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/tests.yml)
 [![coverage](https://img.shields.io/badge/coverage-100%25-brightgreen.svg)](https://cpoli.github.io/tbkit/coverage/)
@@ -40,6 +42,12 @@ models — lattices, hoppings, Hamiltonians, spectra, band structures —
 explicit and easy to inspect, so it works as well for teaching as for
 research prototyping.
 
+For computational physics beyond tight-binding — quantum mechanics,
+classical mechanics, statistical physics, general relativity, and more —
+see [physicskit](https://github.com/cpoli/physicskit), whose
+`physicskit.condensed` subpackage covers tight-binding band theory and
+topology alongside superconductivity.
+
 ## Features
 
 * **Real space**: build arbitrarily complex finite lattices (flakes,
@@ -50,7 +58,40 @@ research prototyping.
   periodic lattice from a small set of intra-unit-cell hoppings, and compute
   band structures along a k-path through high-symmetry points.
 * **Topology**: Berry curvature and Chern numbers of a group of bands, by
-  the gauge-invariant Fukui-Hatsugai-Suzuki lattice method.
+  the gauge-invariant Fukui-Hatsugai-Suzuki lattice method; Zak/Berry
+  phases, Wannier centres and their flow, the Z2 invariant (Wilson loops
+  and Fu-Kane parities), the quantum geometric tensor, symmetry checks and
+  the tenfold way, magnetic supercells (TKNN), and the real-space local
+  Chern marker.
+* **Hall conductivities**: the intrinsic anomalous Hall conductivity at
+  any Fermi level (Kubo formula over the Brillouin zone, in 2D and 3D,
+  with adaptive mesh refinement), the spin Hall conductivity, and the
+  real-space Kubo-Bastin Hall conductivity of large disordered samples by
+  the kernel polynomial method.
+* **3D**: lattices, slabs, and Bloch Hamiltonians in three dimensions
+  (Anderson transition, Weyl semimetals).
+* **Orbitals**: several orbitals per site with Slater-Koster bond
+  integrals (s, p, d), non-orthogonal bases, and spinful multi-orbital
+  real-space models (`OrbitalSystem`: atomic/Kane-Mele spin-orbit,
+  Rashba, Zeeman, Peierls phases).
+* **Large lattices**: sparse neighbour search, shift-invert sparse
+  eigensolvers, and the kernel polynomial method (DOS, LDOS, Kubo-Greenwood
+  conductivity).
+* **Green's functions and transport**: retarded Green's functions, LDOS,
+  Fermi levels and occupations, and Landauer transmission through a device
+  between semi-infinite leads.
+* **Interactions and superconductivity**: the Hubbard model in mean field,
+  and Bogoliubov-de Gennes Hamiltonians in real and reciprocal space.
+* **Non-Hermitian bands**: non-reciprocal hoppings, spectral winding, the
+  skin effect, and the generalized Brillouin zone.
+* **Exceptional points** of 2D bands: eigenvalue vorticity, discriminant
+  winding, an EP finder (charges, Jordan-block orders, exceptional rings,
+  bulk Fermi arcs, the doubling theorem), encircling exceptional versus
+  diabolical points, and biorthogonal Chern numbers of line-gapped bands.
+* **Floquet**: quasienergies, Floquet and Sambe Hamiltonians, driven
+  Bloch models (`FloquetKSpace`, `DrivenKSpace`), exact step drives of
+  Bloch models, ribbons and flakes (`step_drive`), and anomalous Floquet
+  phases: the Rudner winding number and edge-state counts.
 * **Spin**: optional spin-1/2 degree of freedom on every site, with 2x2
   (Pauli-matrix) hoppings/onsite terms, for spin-orbit coupling (Rashba,
   Kane-Mele) and Zeeman splitting.
@@ -75,12 +116,21 @@ research prototyping.
 |----------------------------|---------------------------------------------------------|
 | `tbkit.Lattice`             | Define and manipulate site positions and sublattices.   |
 | `tbkit.System`              | Build the real-space Hamiltonian from a `Lattice` and solve it. |
-| `tbkit.KSpace`              | Build and solve the Bloch Hamiltonian of a periodic `Lattice`; bands, Berry curvature/Chern numbers, ribbons, DOS. |
+| `tbkit.KSpace`              | Build and solve the Bloch Hamiltonian of a periodic `Lattice`; bands, Berry curvature/Chern numbers, anomalous and spin Hall conductivities, ribbons, DOS. |
 | `tbkit.Plot`                | Plot lattices, spectra, eigenstates, and the density of states. |
 | `tbkit.Propagation`         | Time-evolve a wavepacket.                               |
 | `tbkit.Save`                | Save figures/animations to disk.                        |
 | `tbkit.lattices`            | Ready-made common lattices.                              |
 | `tbkit.dos`                 | Broadened density of states from a set of eigenenergies. |
+| `tbkit.OrbitalSystem`       | Real-space models with several orbitals and spin per site (`tbkit.orbital`). |
+| `tbkit.Transport`           | Landauer transmission through a device between leads (`tbkit.transport`). |
+| `tbkit.occupation`          | Fermi-Dirac occupations and Fermi levels.               |
+| `tbkit.kpm`                 | Kernel polynomial method: DOS, LDOS, longitudinal and Hall conductivities of very large lattices. |
+| `tbkit.slater_koster`       | Slater-Koster bond integrals and multi-orbital `KSpace` models. |
+| `tbkit.meanfield`           | The Hubbard model in (unrestricted Hartree-Fock) mean field. |
+| `tbkit.bdg`                 | Bogoliubov-de Gennes Hamiltonians and pairings.         |
+| `tbkit.exceptional`         | Exceptional and diabolical points of 2D bands: vorticity, discriminant winding, EP finder, Fermi arcs, encircling. |
+| `tbkit.floquet`             | Floquet theory; `FloquetKSpace`/`DrivenKSpace` for driven Bloch models, `step_drive`, and the winding number of anomalous Floquet phases. |
 
 ## Install
 
@@ -215,6 +265,7 @@ thumbnailed example gallery under `docs/source/api/gallery/`.
 
 | Script                                                                  | What it shows |
 |---------------------------------------------------------------------------|----------------|
+| [`tight_binding/plot_square_lattice_bands.py`](examples/tight_binding/plot_square_lattice_bands.py) | The square lattice: Bloch's theorem at its simplest, bands along Gamma-X-M-Gamma, the nested Fermi surface, and the van Hove singularity. |
 | [`tight_binding/plot_graphene_bands.py`](examples/tight_binding/plot_graphene_bands.py) | Real-space flake + reciprocal-space band structure; graphene's Dirac point and Wallace's 1947 linear dispersion. |
 | [`tight_binding/plot_visualizing_a_model.py`](examples/tight_binding/plot_visualizing_a_model.py) | `tbkit.plot.Plot`: lattice, spectrum with sublattice polarization, density of states, eigenstate intensity. |
 | [`magnetic_field/plot_magnetic_field.py`](examples/magnetic_field/plot_magnetic_field.py) | Peierls substitution; an Aharonov-Bohm ring's flux-periodic spectrum. |
@@ -228,6 +279,36 @@ thumbnailed example gallery under `docs/source/api/gallery/`.
 | [`topology/plot_edge_states.py`](examples/topology/plot_edge_states.py) | Zigzag graphene ribbon edge band; Kane-Mele helical edge states. |
 | [`dynamics/plot_bloch_oscillations.py`](examples/dynamics/plot_bloch_oscillations.py) | Wannier-Stark ladder, its localization, and Bloch oscillations under a uniform tilt. |
 | [`topology/plot_thouless_pump.py`](examples/topology/plot_thouless_pump.py) | The Rice-Mele model as a Thouless quantum pump: quantized Chern number and polarization winding. |
+| [`strain/plot_pseudo_magnetic_field.py`](examples/strain/plot_pseudo_magnetic_field.py) | Triaxial strain as a gauge field: pseudo-Landau levels in graphene from a purely real Hamiltonian. |
+| [`non_hermitian/plot_pt_symmetry.py`](examples/non_hermitian/plot_pt_symmetry.py) | PT symmetry, exceptional points, the Petermann factor, and a selectively amplified topological edge mode. |
+| [`tight_binding/plot_isolation_of_graphene.py`](examples/tight_binding/plot_isolation_of_graphene.py) | The physics behind the isolation of graphene: flakes, zigzag edge states, and the Dirac cones' Berry phase of pi. |
+| [`magnetic_field/plot_peierls_substitution.py`](examples/magnetic_field/plot_peierls_substitution.py) | The Peierls substitution: gauge-invariant plaquette fluxes, in two different gauges. |
+| [`topology/plot_zak_phase.py`](examples/topology/plot_zak_phase.py) | The SSH chain's Zak phase and Wannier centres. |
+| [`topology/plot_tknn_hofstadter.py`](examples/topology/plot_tknn_hofstadter.py) | TKNN: Chern numbers of the Hofstadter bands from magnetic supercells, and the Diophantine equation. |
+| [`topology/plot_kane_mele_z2.py`](examples/topology/plot_kane_mele_z2.py) | The Kane-Mele Z2 invariant from Wannier-centre flow. |
+| [`topology/plot_fu_kane_parity.py`](examples/topology/plot_fu_kane_parity.py) | The Fu-Kane parity criterion on the BHZ model, checked against the Wannier flow. |
+| [`topology/plot_quantum_geometry.py`](examples/topology/plot_quantum_geometry.py) | The quantum metric and Berry curvature of a Bloch band. |
+| [`topology/plot_tenfold_way.py`](examples/topology/plot_tenfold_way.py) | Symmetry classes of tight-binding models: the tenfold way. |
+| [`topology/plot_local_chern_marker.py`](examples/topology/plot_local_chern_marker.py) | The local Chern marker of a finite, disordered Haldane flake. |
+| [`three_dimensions/plot_anderson_transition.py`](examples/three_dimensions/plot_anderson_transition.py) | The 3D Anderson metal-insulator transition from level statistics. |
+| [`three_dimensions/plot_weyl_semimetal.py`](examples/three_dimensions/plot_weyl_semimetal.py) | A Weyl semimetal: Chern number jumps across Weyl points, and Fermi arcs on a slab. |
+| [`orbitals/plot_slater_koster.py`](examples/orbitals/plot_slater_koster.py) | Slater-Koster sp3 graphene: the decoupled pi bands, a non-orthogonal basis, and the same model in real space. |
+| [`large_scale/plot_kernel_polynomial_method.py`](examples/large_scale/plot_kernel_polynomial_method.py) | The kernel polynomial method on a very large (disordered) graphene flake. |
+| [`transport/plot_landauer_conductance.py`](examples/transport/plot_landauer_conductance.py) | Landauer conductance, and the quantized steps of a quantum point contact. |
+| [`correlations/plot_hubbard_edge_magnetism.py`](examples/correlations/plot_hubbard_edge_magnetism.py) | Hubbard mean field: magnetism of graphene's zigzag edges. |
+| [`correlations/plot_lieb_theorem.py`](examples/correlations/plot_lieb_theorem.py) | Lieb's theorem: the total spin of bipartite Hubbard lattices. |
+| [`superconductivity/plot_kitaev_chain.py`](examples/superconductivity/plot_kitaev_chain.py) | The Kitaev chain: BdG bands, the topological phase, and Majorana end modes. |
+| [`non_hermitian/plot_skin_effect.py`](examples/non_hermitian/plot_skin_effect.py) | The non-Hermitian skin effect, the spectral winding, and the generalized Brillouin zone. |
+| [`topology/plot_diabolical_points.py`](examples/topology/plot_diabolical_points.py) | Diabolical points: an accidental conical intersection in a two-parameter family, avoided crossings, and the eigenvector's sign change. |
+| [`non_hermitian/plot_exceptional_points_fermi_arcs.py`](examples/non_hermitian/plot_exceptional_points_fermi_arcs.py) | Exceptional points in momentum space: Re E and Im E, EP charges, and the bulk Fermi arc. |
+| [`non_hermitian/plot_exceptional_point_vorticity.py`](examples/non_hermitian/plot_exceptional_point_vorticity.py) | A Dirac point splits into an EP pair (vorticity conserved), or becomes an exceptional ring. |
+| [`non_hermitian/plot_exceptional_point_encircling.py`](examples/non_hermitian/plot_exceptional_point_encircling.py) | Encircling an EP (state swap, four-loop return) versus a Dirac point (Berry phase pi). |
+| [`non_hermitian/plot_exceptional_points_chern_number.py`](examples/non_hermitian/plot_exceptional_points_chern_number.py) | Biorthogonal Chern numbers (LR = RL = RR = LL) until the line gap closes at exceptional points. |
+| [`floquet/plot_floquet_chern_insulator.py`](examples/floquet/plot_floquet_chern_insulator.py) | A Floquet Chern insulator from circularly polarized light on graphene. |
+| [`floquet/plot_anomalous_floquet_phases.py`](examples/floquet/plot_anomalous_floquet_phases.py) | Anomalous Floquet phases: edge states with zero Chern numbers, the winding number, and the five-step model. |
+| [`hall_effects/plot_anomalous_hall_effect.py`](examples/hall_effects/plot_anomalous_hall_effect.py) | The anomalous Hall effect: sigma_xy(E_F) of the Haldane model, quantized at C in the gap, not in the bands. |
+| [`hall_effects/plot_anomalous_hall_disorder.py`](examples/hall_effects/plot_anomalous_hall_disorder.py) | The anomalous Hall plateau of a disordered Haldane torus, by the Kubo-Bastin kernel polynomial method. |
+| [`hall_effects/plot_intrinsic_spin_hall_effect.py`](examples/hall_effects/plot_intrinsic_spin_hall_effect.py) | The intrinsic spin Hall effect: the Kane-Mele plateau at e/2pi, and its departure from quantization under Rashba coupling. |
 
 The `examples/` directory also has five older Jupyter notebooks (graphene
 flakes, kagome/Lieb/dumbbell lattices, disorder, strain, time propagation)

{tbkit-0.2.1 → tbkit-0.4.0}/README.md

@@ -1,4 +1,4 @@
-# tbkit — a Tight-Binding package for research and education
+# tbkit — a Tight-Binding package
 
 [![tests](https://github.com/cpoli/tbkit/actions/workflows/tests.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/tests.yml)
 [![coverage](https://img.shields.io/badge/coverage-100%25-brightgreen.svg)](https://cpoli.github.io/tbkit/coverage/)
@@ -14,6 +14,12 @@ models — lattices, hoppings, Hamiltonians, spectra, band structures —
 explicit and easy to inspect, so it works as well for teaching as for
 research prototyping.
 
+For computational physics beyond tight-binding — quantum mechanics,
+classical mechanics, statistical physics, general relativity, and more —
+see [physicskit](https://github.com/cpoli/physicskit), whose
+`physicskit.condensed` subpackage covers tight-binding band theory and
+topology alongside superconductivity.
+
 ## Features
 
 * **Real space**: build arbitrarily complex finite lattices (flakes,
@@ -24,7 +30,40 @@ research prototyping.
   periodic lattice from a small set of intra-unit-cell hoppings, and compute
   band structures along a k-path through high-symmetry points.
 * **Topology**: Berry curvature and Chern numbers of a group of bands, by
-  the gauge-invariant Fukui-Hatsugai-Suzuki lattice method.
+  the gauge-invariant Fukui-Hatsugai-Suzuki lattice method; Zak/Berry
+  phases, Wannier centres and their flow, the Z2 invariant (Wilson loops
+  and Fu-Kane parities), the quantum geometric tensor, symmetry checks and
+  the tenfold way, magnetic supercells (TKNN), and the real-space local
+  Chern marker.
+* **Hall conductivities**: the intrinsic anomalous Hall conductivity at
+  any Fermi level (Kubo formula over the Brillouin zone, in 2D and 3D,
+  with adaptive mesh refinement), the spin Hall conductivity, and the
+  real-space Kubo-Bastin Hall conductivity of large disordered samples by
+  the kernel polynomial method.
+* **3D**: lattices, slabs, and Bloch Hamiltonians in three dimensions
+  (Anderson transition, Weyl semimetals).
+* **Orbitals**: several orbitals per site with Slater-Koster bond
+  integrals (s, p, d), non-orthogonal bases, and spinful multi-orbital
+  real-space models (`OrbitalSystem`: atomic/Kane-Mele spin-orbit,
+  Rashba, Zeeman, Peierls phases).
+* **Large lattices**: sparse neighbour search, shift-invert sparse
+  eigensolvers, and the kernel polynomial method (DOS, LDOS, Kubo-Greenwood
+  conductivity).
+* **Green's functions and transport**: retarded Green's functions, LDOS,
+  Fermi levels and occupations, and Landauer transmission through a device
+  between semi-infinite leads.
+* **Interactions and superconductivity**: the Hubbard model in mean field,
+  and Bogoliubov-de Gennes Hamiltonians in real and reciprocal space.
+* **Non-Hermitian bands**: non-reciprocal hoppings, spectral winding, the
+  skin effect, and the generalized Brillouin zone.
+* **Exceptional points** of 2D bands: eigenvalue vorticity, discriminant
+  winding, an EP finder (charges, Jordan-block orders, exceptional rings,
+  bulk Fermi arcs, the doubling theorem), encircling exceptional versus
+  diabolical points, and biorthogonal Chern numbers of line-gapped bands.
+* **Floquet**: quasienergies, Floquet and Sambe Hamiltonians, driven
+  Bloch models (`FloquetKSpace`, `DrivenKSpace`), exact step drives of
+  Bloch models, ribbons and flakes (`step_drive`), and anomalous Floquet
+  phases: the Rudner winding number and edge-state counts.
 * **Spin**: optional spin-1/2 degree of freedom on every site, with 2x2
   (Pauli-matrix) hoppings/onsite terms, for spin-orbit coupling (Rashba,
   Kane-Mele) and Zeeman splitting.
@@ -49,12 +88,21 @@ research prototyping.
 |----------------------------|---------------------------------------------------------|
 | `tbkit.Lattice`             | Define and manipulate site positions and sublattices.   |
 | `tbkit.System`              | Build the real-space Hamiltonian from a `Lattice` and solve it. |
-| `tbkit.KSpace`              | Build and solve the Bloch Hamiltonian of a periodic `Lattice`; bands, Berry curvature/Chern numbers, ribbons, DOS. |
+| `tbkit.KSpace`              | Build and solve the Bloch Hamiltonian of a periodic `Lattice`; bands, Berry curvature/Chern numbers, anomalous and spin Hall conductivities, ribbons, DOS. |
 | `tbkit.Plot`                | Plot lattices, spectra, eigenstates, and the density of states. |
 | `tbkit.Propagation`         | Time-evolve a wavepacket.                               |
 | `tbkit.Save`                | Save figures/animations to disk.                        |
 | `tbkit.lattices`            | Ready-made common lattices.                              |
 | `tbkit.dos`                 | Broadened density of states from a set of eigenenergies. |
+| `tbkit.OrbitalSystem`       | Real-space models with several orbitals and spin per site (`tbkit.orbital`). |
+| `tbkit.Transport`           | Landauer transmission through a device between leads (`tbkit.transport`). |
+| `tbkit.occupation`          | Fermi-Dirac occupations and Fermi levels.               |
+| `tbkit.kpm`                 | Kernel polynomial method: DOS, LDOS, longitudinal and Hall conductivities of very large lattices. |
+| `tbkit.slater_koster`       | Slater-Koster bond integrals and multi-orbital `KSpace` models. |
+| `tbkit.meanfield`           | The Hubbard model in (unrestricted Hartree-Fock) mean field. |
+| `tbkit.bdg`                 | Bogoliubov-de Gennes Hamiltonians and pairings.         |
+| `tbkit.exceptional`         | Exceptional and diabolical points of 2D bands: vorticity, discriminant winding, EP finder, Fermi arcs, encircling. |
+| `tbkit.floquet`             | Floquet theory; `FloquetKSpace`/`DrivenKSpace` for driven Bloch models, `step_drive`, and the winding number of anomalous Floquet phases. |
 
 ## Install
 
@@ -189,6 +237,7 @@ thumbnailed example gallery under `docs/source/api/gallery/`.
 
 | Script                                                                  | What it shows |
 |---------------------------------------------------------------------------|----------------|
+| [`tight_binding/plot_square_lattice_bands.py`](examples/tight_binding/plot_square_lattice_bands.py) | The square lattice: Bloch's theorem at its simplest, bands along Gamma-X-M-Gamma, the nested Fermi surface, and the van Hove singularity. |
 | [`tight_binding/plot_graphene_bands.py`](examples/tight_binding/plot_graphene_bands.py) | Real-space flake + reciprocal-space band structure; graphene's Dirac point and Wallace's 1947 linear dispersion. |
 | [`tight_binding/plot_visualizing_a_model.py`](examples/tight_binding/plot_visualizing_a_model.py) | `tbkit.plot.Plot`: lattice, spectrum with sublattice polarization, density of states, eigenstate intensity. |
 | [`magnetic_field/plot_magnetic_field.py`](examples/magnetic_field/plot_magnetic_field.py) | Peierls substitution; an Aharonov-Bohm ring's flux-periodic spectrum. |
@@ -202,6 +251,36 @@ thumbnailed example gallery under `docs/source/api/gallery/`.
 | [`topology/plot_edge_states.py`](examples/topology/plot_edge_states.py) | Zigzag graphene ribbon edge band; Kane-Mele helical edge states. |
 | [`dynamics/plot_bloch_oscillations.py`](examples/dynamics/plot_bloch_oscillations.py) | Wannier-Stark ladder, its localization, and Bloch oscillations under a uniform tilt. |
 | [`topology/plot_thouless_pump.py`](examples/topology/plot_thouless_pump.py) | The Rice-Mele model as a Thouless quantum pump: quantized Chern number and polarization winding. |
+| [`strain/plot_pseudo_magnetic_field.py`](examples/strain/plot_pseudo_magnetic_field.py) | Triaxial strain as a gauge field: pseudo-Landau levels in graphene from a purely real Hamiltonian. |
+| [`non_hermitian/plot_pt_symmetry.py`](examples/non_hermitian/plot_pt_symmetry.py) | PT symmetry, exceptional points, the Petermann factor, and a selectively amplified topological edge mode. |
+| [`tight_binding/plot_isolation_of_graphene.py`](examples/tight_binding/plot_isolation_of_graphene.py) | The physics behind the isolation of graphene: flakes, zigzag edge states, and the Dirac cones' Berry phase of pi. |
+| [`magnetic_field/plot_peierls_substitution.py`](examples/magnetic_field/plot_peierls_substitution.py) | The Peierls substitution: gauge-invariant plaquette fluxes, in two different gauges. |
+| [`topology/plot_zak_phase.py`](examples/topology/plot_zak_phase.py) | The SSH chain's Zak phase and Wannier centres. |
+| [`topology/plot_tknn_hofstadter.py`](examples/topology/plot_tknn_hofstadter.py) | TKNN: Chern numbers of the Hofstadter bands from magnetic supercells, and the Diophantine equation. |
+| [`topology/plot_kane_mele_z2.py`](examples/topology/plot_kane_mele_z2.py) | The Kane-Mele Z2 invariant from Wannier-centre flow. |
+| [`topology/plot_fu_kane_parity.py`](examples/topology/plot_fu_kane_parity.py) | The Fu-Kane parity criterion on the BHZ model, checked against the Wannier flow. |
+| [`topology/plot_quantum_geometry.py`](examples/topology/plot_quantum_geometry.py) | The quantum metric and Berry curvature of a Bloch band. |
+| [`topology/plot_tenfold_way.py`](examples/topology/plot_tenfold_way.py) | Symmetry classes of tight-binding models: the tenfold way. |
+| [`topology/plot_local_chern_marker.py`](examples/topology/plot_local_chern_marker.py) | The local Chern marker of a finite, disordered Haldane flake. |
+| [`three_dimensions/plot_anderson_transition.py`](examples/three_dimensions/plot_anderson_transition.py) | The 3D Anderson metal-insulator transition from level statistics. |
+| [`three_dimensions/plot_weyl_semimetal.py`](examples/three_dimensions/plot_weyl_semimetal.py) | A Weyl semimetal: Chern number jumps across Weyl points, and Fermi arcs on a slab. |
+| [`orbitals/plot_slater_koster.py`](examples/orbitals/plot_slater_koster.py) | Slater-Koster sp3 graphene: the decoupled pi bands, a non-orthogonal basis, and the same model in real space. |
+| [`large_scale/plot_kernel_polynomial_method.py`](examples/large_scale/plot_kernel_polynomial_method.py) | The kernel polynomial method on a very large (disordered) graphene flake. |
+| [`transport/plot_landauer_conductance.py`](examples/transport/plot_landauer_conductance.py) | Landauer conductance, and the quantized steps of a quantum point contact. |
+| [`correlations/plot_hubbard_edge_magnetism.py`](examples/correlations/plot_hubbard_edge_magnetism.py) | Hubbard mean field: magnetism of graphene's zigzag edges. |
+| [`correlations/plot_lieb_theorem.py`](examples/correlations/plot_lieb_theorem.py) | Lieb's theorem: the total spin of bipartite Hubbard lattices. |
+| [`superconductivity/plot_kitaev_chain.py`](examples/superconductivity/plot_kitaev_chain.py) | The Kitaev chain: BdG bands, the topological phase, and Majorana end modes. |
+| [`non_hermitian/plot_skin_effect.py`](examples/non_hermitian/plot_skin_effect.py) | The non-Hermitian skin effect, the spectral winding, and the generalized Brillouin zone. |
+| [`topology/plot_diabolical_points.py`](examples/topology/plot_diabolical_points.py) | Diabolical points: an accidental conical intersection in a two-parameter family, avoided crossings, and the eigenvector's sign change. |
+| [`non_hermitian/plot_exceptional_points_fermi_arcs.py`](examples/non_hermitian/plot_exceptional_points_fermi_arcs.py) | Exceptional points in momentum space: Re E and Im E, EP charges, and the bulk Fermi arc. |
+| [`non_hermitian/plot_exceptional_point_vorticity.py`](examples/non_hermitian/plot_exceptional_point_vorticity.py) | A Dirac point splits into an EP pair (vorticity conserved), or becomes an exceptional ring. |
+| [`non_hermitian/plot_exceptional_point_encircling.py`](examples/non_hermitian/plot_exceptional_point_encircling.py) | Encircling an EP (state swap, four-loop return) versus a Dirac point (Berry phase pi). |
+| [`non_hermitian/plot_exceptional_points_chern_number.py`](examples/non_hermitian/plot_exceptional_points_chern_number.py) | Biorthogonal Chern numbers (LR = RL = RR = LL) until the line gap closes at exceptional points. |
+| [`floquet/plot_floquet_chern_insulator.py`](examples/floquet/plot_floquet_chern_insulator.py) | A Floquet Chern insulator from circularly polarized light on graphene. |
+| [`floquet/plot_anomalous_floquet_phases.py`](examples/floquet/plot_anomalous_floquet_phases.py) | Anomalous Floquet phases: edge states with zero Chern numbers, the winding number, and the five-step model. |
+| [`hall_effects/plot_anomalous_hall_effect.py`](examples/hall_effects/plot_anomalous_hall_effect.py) | The anomalous Hall effect: sigma_xy(E_F) of the Haldane model, quantized at C in the gap, not in the bands. |
+| [`hall_effects/plot_anomalous_hall_disorder.py`](examples/hall_effects/plot_anomalous_hall_disorder.py) | The anomalous Hall plateau of a disordered Haldane torus, by the Kubo-Bastin kernel polynomial method. |
+| [`hall_effects/plot_intrinsic_spin_hall_effect.py`](examples/hall_effects/plot_intrinsic_spin_hall_effect.py) | The intrinsic spin Hall effect: the Kane-Mele plateau at e/2pi, and its departure from quantization under Rashba coupling. |
 
 The `examples/` directory also has five older Jupyter notebooks (graphene
 flakes, kagome/Lieb/dumbbell lattices, disorder, strain, time propagation)

{tbkit-0.2.1 → tbkit-0.4.0}/pyproject.toml

@@ -4,11 +4,12 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "tbkit"
-version = "0.2.1"
-description = "A Python package to build and solve Tight-Binding models, for research and education."
+version = "0.4.0"
+description = "A Python package to build and solve Tight-Binding models."
 readme = "README.md"
 license = "BSD-3-Clause"
 authors = [{ name = "Charles Poli", email = "cpoli374@gmail.com" }]
+maintainers = [{ name = "cpoli", email = "cpoli374@gmail.com" }]
 requires-python = ">=3.10"
 dependencies = [
     "numpy>=1.24",
@@ -26,9 +27,19 @@ classifiers = [
 Homepage = "https://github.com/cpoli/tbkit"
 
 [project.optional-dependencies]
-test = ["pytest>=7", "pytest-cov>=4"]
+test = ["pytest>=7", "pytest-cov>=4", "pytest-xdist>=3.2"]
 docs = ["sphinx>=7", "pydata-sphinx-theme>=0.15", "sphinx-gallery>=0.15"]
 
+[tool.pytest.ini_options]
+# The suite is warning-free; keep it that way. A warning from tbkit itself is
+# a defect (e.g. complex energies reaching matplotlib), and one from a test is
+# usually the test misusing an API. Add a targeted `ignore::` entry below if a
+# dependency ever emits something genuinely out of our control.
+filterwarnings = ["error"]
+# Run in parallel; worksteal rebalances the few slow Floquet/Hall/KPM tests.
+# Pass -n0 to run a single test without the worker startup cost.
+addopts = "-n auto --dist worksteal"
+
 [tool.setuptools.packages.find]
 include = ["tbkit*"]
 

{tbkit-0.2.1 → tbkit-0.4.0}/tbkit/__init__.py

@@ -6,11 +6,14 @@
 
 """tbkit: build and solve Tight-Binding models."""
 
-__version__ = "0.2.1"
+__version__ = "0.4.0"
 
 __all__ = [
     "Lattice", "System", "Plot", "Propagation", "Save", "KSpace",
-    "reciprocal_vectors", "error_handling",
+    "reciprocal_vectors", "OrbitalSystem", "Transport", "FloquetKSpace",
+    "DrivenKSpace", "StepDrive", "step_drive",
+    "MeanFieldResult", "hubbard_mean_field", "ExceptionalPoints", "Encircling",
+    "find_exceptional_points", "error_handling",
 ]
 
 # NOTE: these are explicit imports, not `from tbkit.<module> import *`.
@@ -24,4 +27,9 @@ from tbkit.plot import Plot
 from tbkit.propagation import Propagation
 from tbkit.save import Save
 from tbkit.kspace import KSpace, reciprocal_vectors
+from tbkit.orbital import OrbitalSystem
+from tbkit.transport import Transport
+from tbkit.floquet import FloquetKSpace, DrivenKSpace, StepDrive, step_drive
+from tbkit.meanfield import MeanFieldResult, hubbard_mean_field
+from tbkit.exceptional import ExceptionalPoints, Encircling, find_exceptional_points
 import tbkit.error_handling

tbkit-0.4.0/tbkit/bdg.py

@@ -0,0 +1,163 @@
+r"""
+Superconductivity in the Bogoliubov-de Gennes (BdG) formalism. With a
+pairing term :math:`\sum_{ij}\Delta_{ij}c^\dagger_ic^\dagger_j + h.c.`,
+the Hamiltonian is :math:`\frac12\Psi^\dagger H_{BdG}\Psi` in the Nambu
+basis :math:`\Psi = (c_1, \dots, c_N, c_1^\dagger, \dots, c_N^\dagger)^T`,
+
+.. math::
+
+    H_{BdG} = \begin{pmatrix} h - \mu & \Delta \\ \Delta^\dagger & -(h-\mu)^T \end{pmatrix}\, ,
+
+with :math:`\Delta^T = -\Delta` (Fermi statistics). Its spectrum is
+symmetric, :math:`\pm E_n`, by the particle-hole symmetry
+:math:`\tau_x H_{BdG}^*\tau_x = -H_{BdG}`; the quasiparticle energies are
+the :math:`E_n \ge 0`, and a zero mode is a Majorana mode. Real-space
+models come from *bdg_ham*, periodic ones from *bdg_kspace* (a
+:class:`tbkit.kspace.KSpace` with the holes as extra orbitals, so its bands,
+Berry phases, *finite_ham*, ... all apply).
+"""
+from __future__ import annotations
+
+import numpy as np
+from numpy.typing import NDArray
+import scipy.sparse as sparse
+
+import tbkit.error_handling as error_handling
+from tbkit.lattice import Lattice
+
+
+def bdg_ham(ham, pairing, mu: float = 0.) -> sparse.csr_matrix:
+    r'''
+    Get the real-space BdG Hamiltonian (see the module docstring).
+
+    :param ham: Square Hermitian matrix, shape (N, N) (e.g. *System.ham*).
+    :param pairing: Square antisymmetric matrix, shape (N, N): :math:`\Delta`
+        (see *pairing_bonds*, *pairing_s_wave*).
+    :param mu: Real number. Default value 0. Chemical potential.
+
+    :returns:
+        * **ham_bdg** -- Sparse CSR matrix, shape (2N, 2N).
+    '''
+    h = sparse.csr_matrix(ham, dtype='c16')
+    delta = sparse.csr_matrix(pairing, dtype='c16')
+    error_handling.square_matrix(h, 'ham')
+    error_handling.hermitian(h)
+    error_handling.pairing(delta, h.shape[0])
+    error_handling.real_number(mu, 'mu')
+    h = h - mu * sparse.identity(h.shape[0], dtype='c16', format='csr')
+    return sparse.csr_matrix(sparse.bmat([[h, delta], [delta.conj().T, -h.T]]))
+
+
+def pairing_bonds(sys, delta: complex) -> sparse.csr_matrix:
+    r'''
+    Get a p-wave (odd) pairing on the bonds of *sys.hop*:
+    :math:`\Delta_{ij} = \Delta`, :math:`\Delta_{ji} = -\Delta` for every
+    stored hopping :math:`i\to j` (oriented as *System.set_hopping* stores
+    them: angle in :math:`[0, 180)`). On a chain it is Kitaev's
+    :math:`\Delta\,c^\dagger_jc^\dagger_{j+1}`.
+
+    :param sys: **System** instance, with hoppings.
+    :param delta: Complex number. :math:`\Delta`.
+
+    :returns:
+        * **pairing** -- Sparse CSR matrix, shape (sites, sites).
+    '''
+    error_handling.empty_hop(sys.hop)
+    error_handling.number(delta, 'delta')
+    i, j = sys.hop['i'].astype(int), sys.hop['j'].astype(int)
+    n = sys.lat.sites
+    vals = np.full(len(i), delta, dtype='c16')
+    return sparse.csr_matrix((np.concatenate([vals, -vals]), (np.concatenate([i, j]), np.concatenate([j, i]))),
+                                      shape=(n, n))
+
+
+def pairing_s_wave(n_sites: int, delta: complex) -> sparse.csr_matrix:
+    r'''
+    Get an onsite singlet (s-wave) pairing
+    :math:`\Delta\sum_i c^\dagger_{i\uparrow}c^\dagger_{i\downarrow} + h.c.`
+    for a spinful model with rows ordered site by site, spin up then down
+    (as *KSpace* with ``spin=True`` and *OrbitalSystem* with one orbital).
+
+    :param n_sites: Positive integer. Number of sites.
+    :param delta: Complex number. :math:`\Delta`.
+
+    :returns:
+        * **pairing** -- Sparse CSR matrix, shape (2 n_sites, 2 n_sites).
+    '''
+    error_handling.positive_int(n_sites, 'n_sites')
+    error_handling.number(delta, 'delta')
+    block = np.array([[0., delta], [-delta, 0.]], dtype='c16')
+    return sparse.csr_matrix(sparse.kron(sparse.identity(n_sites), block))
+
+
+def bdg_kspace(ks, pairing: list[dict], mu: float = 0.):
+    r'''
+    Get the BdG Bloch Hamiltonian of a periodic model,
+
+    .. math::
+
+        H_{BdG}(\mathbf{k}) = \begin{pmatrix} h(\mathbf{k})-\mu & \Delta(\mathbf{k}) \\
+        \Delta(\mathbf{k})^\dagger & -[h(-\mathbf{k})-\mu]^T\end{pmatrix}\, ,\qquad
+        \Delta(\mathbf{k}) = \sum_{\mathbf{R}}\Delta_{ij}(\mathbf{R})\,e^{i\mathbf{k}\cdot\mathbf{R}}\, ,
+
+    as a new **KSpace** whose orbitals are those of *ks* (particles,
+    ``0 ... norb-1``) followed by their holes (``norb ... 2 norb-1``, at the
+    same positions). Each pairing :math:`\Delta\,c^\dagger_{i,\mathbf{0}}c^\dagger_{j,\mathbf{R}} + h.c.`
+    enters antisymmetrized, :math:`\Delta_{ij}(\mathbf{R}) = -\Delta_{ji}(-\mathbf{R})`.
+
+    :param ks: **KSpace** instance (Hermitian, orthogonal basis).
+    :param pairing: List of dictionaries with keys ('i', 'j', 'R', 'delta'):
+        orbital indices of *ks* (``0 ... norb-1``; with ``spin=True``,
+        ``2*site + spin``), lattice vector, amplitude.
+    :param mu: Real number. Default value 0. Chemical potential.
+
+    :returns:
+        * **ks_bdg** -- **KSpace** instance, 2 norb orbitals.
+
+    Example usage::
+
+        # Kitaev chain: E(k) = +-sqrt((2t cos k - mu)^2 + 4 Delta^2 sin^2 k)
+        chain = KSpace(lattices.chain())
+        chain.set_hopping([{'i': 0, 'j': 0, 'R': (1,), 't': t}])
+        kit = bdg_kspace(chain, [{'i': 0, 'j': 0, 'R': (1,), 'delta': delta}], mu=mu)
+    '''
+    from tbkit.kspace import KSpace
+    error_handling.hermitian_kspace(ks.is_hermitian(), ks._overlap_hop)
+    error_handling.pairing_kspace(pairing, ks.norb, ks.dim)
+    error_handling.real_number(mu, 'mu')
+    norb = ks.norb
+    tau = ks.orbital_positions()
+    tags = np.repeat(ks.tags, 2) if ks.spin else ks.tags
+    cell = [{'tag': str(t), 'r0': tuple(float(c) for c in r)} for t, r in zip(tags, tau)]
+    new = KSpace(Lattice(unit_cell=cell + [dict(c) for c in cell], prim_vec=ks.lat.prim_vec))
+    h0 = np.diag(ks.onsite) + ks._onsite_offdiag - mu * np.eye(norb)
+    new.onsite = np.concatenate([np.diag(h0), -np.diag(h0)]).astype('c16')
+    off = h0 - np.diag(np.diag(h0))
+    new._onsite_offdiag = np.block([[off, np.zeros((norb, norb))], [np.zeros((norb, norb)), -off.T]]).astype('c16')
+    hops = [(i, j, R, t) for i, j, R, t in ks._hop]
+    hops += [(j + norb, i + norb, -R, -t) for i, j, R, t in ks._hop]
+    for dic in pairing:
+        R = np.zeros(ks.space_dim)
+        for n, a in zip(dic['R'], ks.lat.prim_vec):
+            R += n * np.array(a)
+        i, j, d = dic['i'], dic['j'], complex(dic['delta'])
+        hops += [(i, j + norb, R, d), (j, i + norb, -R, -d),
+                     (j + norb, i, -R, np.conj(d)), (i + norb, j, R, -np.conj(d))]
+    new._hop = hops
+    return new
+
+
+def particle_hole(n: int) -> NDArray[np.float64]:
+    r'''
+    Get the unitary part :math:`\tau_x` of the BdG particle-hole symmetry
+    :math:`C = \tau_x\mathcal{K}` (:math:`C^2 = +1`), for *n* particle
+    orbitals: pass it to *KSpace.symmetry_error* (``antiunitary=True``,
+    ``anti=True``) or *KSpace.tenfold_class* (``particle_hole=``).
+
+    :param n: Positive integer. Number of particle orbitals.
+
+    :returns:
+        * **tau_x** -- Real ndarray, shape (2n, 2n).
+    '''
+    error_handling.positive_int(n, 'n')
+    return np.kron(np.array([[0., 1.], [1., 0.]]), np.eye(n))

{tbkit-0.2.1 → tbkit-0.4.0}/tbkit/dos.py

@@ -7,6 +7,8 @@ from __future__ import annotations
 
 import numpy as np
 from numpy.typing import ArrayLike, NDArray
+import matplotlib.pyplot as plt
+from matplotlib.figure import Figure
 
 import tbkit.error_handling as error_handling
 
@@ -63,3 +65,34 @@ def density_of_states(
     else:
         weight = (broadening/np.pi) / (diff**2 + broadening**2)
     return e_grid, weight.sum(axis=1)
+
+
+def _plot_density_of_states(
+    energies: ArrayLike,
+    e_grid: ArrayLike | None,
+    broadening: float,
+    kernel: str,
+    fs: float,
+    lw: float,
+    figsize: tuple[float, float] | None,
+) -> Figure:
+    '''
+    Private function. Plot *density_of_states* (shared by *Plot.dos* and
+    *KSpace.plot_dos*, which validate the plotting parameters).
+    '''
+    e_grid, rho = density_of_states(energies, e_grid=e_grid, broadening=broadening, kernel=kernel)
+    fig, ax = plt.subplots(figsize=figsize)
+    ax.plot(e_grid, rho, 'b', lw=lw)
+    ax.fill_between(e_grid, rho, color='b', alpha=0.2)
+    ax.set_xlim([e_grid[0], e_grid[-1]])
+    ax.set_ylim([0., None])
+    ax.set_title('Density of states', fontsize=fs)
+    ax.set_xlabel('$E$', fontsize=fs)
+    ax.set_ylabel(r'$\rho(E)$', fontsize=fs)
+    for label in ax.xaxis.get_majorticklabels():
+        label.set_fontsize(fs)
+    for label in ax.yaxis.get_majorticklabels():
+        label.set_fontsize(fs)
+    fig.set_layout_engine('tight')
+    plt.draw()
+    return fig