Release Notes

v2.0.1 | 2025-07-18

Bugs fixed

  • Add missing examples and run_tests.sh to source code packages.

v2.0 | 2025-06-10

We are proud to announce the release of TBPLaS 2.0. With the code base increased from 26,800 to 61,200 lines, this major version brings many new features, along with significant improvements.

New features

  • Fully compatible C++ implementation of the modeling tools, with efficiency enhancements of orders of magnitude

  • Brand new solvers rewritten from scratch in C++, with with an efficiency enhancement of at least 1.5 times faster

  • New Berry class for calculating Berry curvature and Chern number

  • Support for search of eigenvalues within a specific energy range based on the FEAST library

  • Support for non-orthogonal basis set for diagonalization methods

  • Support for GPU computing for TBPM algorithms based on CUDA

  • New TBPM fast algorithms reusing intermediate results

  • Native build on Windows now possible

Improvements

  • Existing Python modeling tools significantly improved for efficiency

  • Workflow of diagonalization methods and TBPM unified into a more comprehensive and consistent manner

  • CMake-based build system to handle the dependencies and compilation procedure

  • Documentation and tutorials updated and enriched

Changes

  • Legacy FORTRAN code removed, significantly simplifying the build system

Compatibility Notice

Existing scripts for modeling for version 1.x will work for version 2.0.

Compatibility Notice

Due to the change of workflow, exiting scripts for diagonalization and TBPM calculations for version 1.x will not work for version 2.0. See tbplas-cpp/samples/speedtest/diag.py and tbplas-cpp/samples/speedtest/tbpm.py for examples of the new workflow.

v1.6 | 2024-01-17

New features

  • plot_wfc3d of Visualizer class now works for periodic systems.

  • New SOCTable2 class for evaluating spin-orbital coupling terms.

  • New build system based on scikit-build-core and cmake.

Changes

  • Dropped support for Python 3.6. Now Python >= 3.7 is required to install TBPLaS.

v1.5 | 2023-08-17

New features

  • Visualizer get as new method plot_wfc3d to plot three-dimensional wavefunctions as Gaussian cubes.

  • All exact-diagonalization methods support non-orthogonal basis sets with the help of new Overlap class.

  • Added interface for reading Hamiltonian and overlap from the output of DeepH. See examples/interface/deeph for more details.

Improvements

  • Efficiency of wan2pc() significantly enhanced.

Changes

  • Analytical Hamiltonian now should be implemented using the FakePC class.

Bugs fixed

  • Fixed incorrect restriction on the dimension of supercell.

v1.4.2 | 2023-07-25

New features

  • Orbitals can be colored using user-defined coloring function via the orb_color argument for the plot method of PrimitiveCell and Sample classes.

  • New make_mos2_soc() function for making MoS2 primitive cell with SOC.

  • Lindhard and Analyzer classes have a new calc_epsilon_q0 method to calculate epsilon from AC conductivity for q=0.

  • Lindhard gets a new energy_min argument for setting the lower bound of energy grid during initialization.

Improvements

  • Improved output of print and print_hk methods of PrimitiveCell class.

  • Simplified SOC and SOCTable classes.

  • Improved the observer pattern for keeping data consistency.

Changes

Bugs fixed

  • Hamiltonian from set_ham_dense and set_ham_csr methods of Sample class does not consider the rescaling factor.

v1.4.1 | 2023-06-14

Improvements

Changes

Bugs fixed

  • Diagonal terms in output of print_hk of PrimitiveCell is incorrect.

Examples

  • Add example for analytical Hamiltonian.

v1.4 | 2023-06-08

New features

Modeling tools

  • The PrimitiveCell class gets a new attribute origin for representing the origin of lattice vectors and a new method reset_lattice to reset the lattice vectors. Setting up complex models is much easier and more flexible.

  • The PrimitiveCell class gets a new method print_hk for printing the analytical Hamiltonian of the model.

  • New SOCTable class for boosting the evaluation of intra-atom spin-orbital coupling terms.

  • New make_graphene_soc() function for getting the graphene model with Rashba and Kane-Mele spin-orbital coupling.

  • Models built from the Sample class can be saved to and loaded from files with the save_array and load_array methods.

  • The k-point of Hamiltonian of models of Sample class can be set up with the set_k_point method.

  • The Visualizer class can plot scalar and vector fields with the plot_scalar and plot_vector methods, which are particularly useful for visualizing spin textures.

Property calculators

  • New SpinTexture class for calculating spin texture.

  • New DiagSolver class for calculating energies, wavefunctions and density of states, which supports analytical Hamiltonian.

Improvments

  • Legacy HopDict class has been refactored to support dictionary-like operations.

  • New algorithm for building the hopping terms of SuperCell in general cases (100 times faster).

  • The plot method of Sample class can plot conjugate hopping terms as well.

  • Timestep for the calc_psi_t method of Solver class can be specified through the dt_scale argument.

  • The plot_wfc method of Visualizer class can show the model alongside the wavefunction.

Changes

  • get_dr methods of SuperCell and SCInterHopping classes have beem merged into get_hop method.

  • init_dr method of Sample class has been merged into init_hop method accordingly.

Bugs fixed

  • read_config does not back up the names of legal parameters.

Examples

  • All examples have been reviewed and updated to the latest API.

  • New example for calculating spin texture of graphene with Rashba and Kane-Mele SOC.

  • New example for calculating quasi_eigenstates.

For developers

  • Added type hints for all the classes and functions.

  • Implemented observer pattern for keeping data consistency. The original top-down approach has also been reviewed and improved.

  • Redesigned the interfaces of all the classes, with instance attributes made private whenever possible. Now the attributes should accessed via the get_* methods or as properties.

  • The get_* methods and properties of PrimitiveCell and SuperCell call sync_array automatically. No need to call sync_array manually any more.

  • Reorganized package structure

    • Physical constants, lattice and k-point utilities have been moved to the base package.

    • Interfaces to other codes have been moved to the adapter package.

    • Cython extension has been broken into smaller parts and moved to the Cython package.

    • Exact diagonalization modules have been moved to the diaognal package.

    • TBPM modules have been moved to the tbpm package.

  • All methods involving exact diagonalization are now based the DiagSolver class. User-defined calculators should be derived from this class.

v1.3 | 2022-12-01

New features

  • Added SK class for setting hopping integrals with Slater-Koster formulation

  • Added ParamFit class for fitting on-site energies and hopping integrals

  • Added SOC class for adding intra-atom spin-orbital coupling

  • Added make_graphene_sp() for making the 8-orbital model of graphene

  • Config, Solver and Analyzer now checks for undefined parameters

  • New algorithm for building the hopping terms of SuperCell (50 times faster)

  • Visualizer gets a new plot_phases method to plot the topological phases from Z2

Improvments

  • Redesigned Z2 for calculating and analyzing the Z2 topological invariant

  • Updated the tutorials with a lot of new examples demonstrating the new features

v1.2 | 2022-09-02

New features

  • Added example for calculating Z2 topological invariant

  • Added log method to Lindhard, Solver and Analyzer for reporting time and date

Improvments

  • Removed unnecessary MPI_Allreduce calls in Lindhard

Changes

  • Legacy HopDict class no longer handles conjugate terms automatically.

v1.1 | 2022-08-13

New features

  • New Lindhard class for evaluating response properties using Lindhard function.

  • Implemented LDOS calculation based exact diagonalization.

  • Implemented propagation of wave function from initial condition.

  • Implemented evaluation of diffusion coeffcients from DC correlation function.

  • Added MPI support for band structure and DOS calculation.

  • Added support for 64-bit array indices (samples can be much larger).

Improvments

  • A lot of classes have been refactored for simplicity, maintainability and efficiency.

  • The default values of common parameters and the units of outputs have been unified for exact diagonalization, Lindhard and TBPM subroutines.

  • References to papers discussing the methodologies have been revised.

  • merge_prim_cell() checks lattice vectors before merging cells.

  • plot method of Sample accepts lists of colors for plotting the supercells and inter-cell hopping terms.

  • DC conductivity subroutine is refactored and much faster.

Changes

  • The IntraHopping class has beem removed. Modifications to hopping terms are now handled by the supercell itself.

  • The InterHopping class has been renamed to SCInterHopping.

  • The InterHopDict class has been renamed to PCInterHopping.

  • apply_pbc and trim_prim_cell functions are moved to PrimitiveCell class.

  • The output unit of AC conductivity from TBPM has been changed from e^2/(4*h_bar) to e^2/h_bar, for consistency with the Lindhard class.

Bugs fixed

  • merge_prim_cell() does not set the extend attribute properly.

  • reset_array method of Sample class does not reset the rescale attribute.

  • The FORTRAN subroutine norm produces L^1 norm instead of L^2 for complex vectors.

  • The FORTRAN subroutine tbpm_ldos does not set initial state properly.

Misc.

  • Updated documentation, examples and configuration files.

  • Added more examples.

v1.0 | 2022-02-18

First public release of TBPLaS.

New features

  • The builder module is rewritten from scratch. Now it is much easier to use and orders of magnitudes faster.

  • The workflow of setting up a sample is simplified, with many handy tools provided.

  • Added options to specify the timestep and thresthold for checking wavefunction norm during tbpm calculation.

Changes

  • Refactored existing code into Solver, Analyzer and Visualizer classes.

  • Simplified Config. Now it is not dependent on the Sample.

  • Rewritten materials module with the new builder.

  • Converted output from txt files to numpy format. Add -DDEBUG to f90flags if you don’t like this feature.

  • Many bug fixes, efficiency improvments and security enhancements.

Bugs fixed

  • csr.F90:

    The subtle bug that amxpby_d and amxpby_z do not behave as expected has been fixed. This bug is effective when using built-in sparse matrix library, and causes Fermi subroutine to yield diverging results, which affects many calculations, e.g. AC conductivity.

  • funcs.F90:

    Removed SIMD instructions that will cause ifort to abort during compilation.

  • tbpm.f90:

    Fixed incorrect initial norm when checking wave function.

v0.9.8 | 2021-06-06

New features

  • Most of the subroutines involving wave function propagation will check the norm of wave function after 128 steps of propagation. The program will abort and a error message is casted to prompt the user to increase rescale if NaN, Inf or large derivation from 1 of the norm is detected.

  • MPI parallelization has been implemented for corr_DOS, corr_LDOS, corr_AC, corr_dyn_pol, corr_DC, mu_Hall, quasi_eigenstates, which may boost the calculation by approximately 20%. A new module parallel has been introduced for this purpose, as well as necessary adjustments in modules of config, correlation, f2py.pyf and tbpm.f90. Hybrid MPI+OpenMP parallelization is also possible by setting OMP_NUM_THREADS and MKL_NUM_THREADS properly.

  • A new module utils has been introduced, which provides classes for times profiling, progress reporting, random number seeds generating, message printing, etc.

Changes

  • setup.cfg:

    • Optimization flags for ifort has changed to -xHost. Tests should be taken to avoid aggressive and unstable optimizaitons.

    • Compiler name of gnu95 has been changed to gfortran.

  • config:

    The logic workflow has been unified and simplified. A new key prefix has replaced the old key timestamp. Default argument values for set_output and save methos have also been changed in according to the new workflow.

  • tbpm.f90

    Some temporary arrays in subroutines tbpm_dccond and tbpm_eigenstates have been changed from row-major to column-major, which may boosts the calculation by approximately 12%.

Bugs fixed

  • analysis.f90:

    Error of index out range has been fixed for function analyze_corr_DC, which is due to the incomplete update of the length of corr_DOS. Maybe in the future we may find a more elegant solution to this problem.

  • propagation.f90:

    Subroutine cheb_wf_timestep_inv had not worked properly as due to a typo in the starting range of loop over Bessel coeffcients. Now it has been fixed and shares the same subroutine as cheb_wf_timestep. An argument fwd has been introduced to distinguish forward and backward propagation.

  • random.f90:

    Subroutine random_state had not been thread-safe, which would lead to different results with different number of OpenMP threads, especially for AC and DC conductivity. Now the OpenMP instructions have been removed and the subroutine is made serial, thus being thread-safe.