Skip to content

v3.0.0
Compare
Choose a tag to compare
@giovannipizzi giovannipizzi released this 15 Feb 09:15
· 1486 commits to develop since this release
v3.0.0
9676b93
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

New Wannier90 features

  • Selective localization and constrained centres from Marianetti et al. [PRB 90, 165125 (2014)] [#187] [#207] [#206] [#205]

  • Implementation of the SCDM method in Wannier90 [#167] [#202] and added an example for the tutorial [#194]. Note that during development we have adapted the interface of the SCDM input flags; Quantum ESPRESSO v6.4 has the current implementation. [#238]

  • Parallelisation of the core Wannier90 routines [#193] [#185] [#173] [#151] [#149] [#125] [#120] [#76]

  • Added feature to select projections from a longer list [#200]
    [#215]

  • Preconditioning of the SD/CG algorithm to optimize the spread [#98]

  • Allow to generate cube files also for non orthogonal unit cells [#162], documentation [#179] and examples [#198]

  • Enable plotting of spinor Wannier functions [#157] [#155]

  • Improve how band paths are generated when discontinuities are present [#199]
    Moreover, it generates a new file seedname_band.labelinfo.dat with information on where the high-symmetry points were located.

  • Add possibility to print b-vectors on file. [#176]

  • Add various command line arguments (e.g. for dry-run) and command-line help [#158]

  • Change of some variable defaults [#218]

New postw90 features, optimizations and new post-processing codes

  • Calculation of nonlinear shift currents according to the formalism given in J. Ibañez-Azpiroz, S. S. Tsirkin and I. Souza, arXiv:1804.04030 (2018) + example 25 [#181] [#180]

  • New gyrotropic module implementing the method described in S. S. Tsirkin, P. Aguado Puente and I. Souza, arXiv:1710.03204 [#160]

  • G0W0 interface for Wannier90 (tested with QE and Yambo) and documentation [#102] [#96]

  • Performance improvements of parallel postw90 routines [#153] [#108]

Various improvements and bugfixes

  • New extensive solution booklet, contributed by V. Vitale, with solutions for examples 1-22 [#233]

  • Fix guiding center gamma point bug [#223]

  • Fixed issue in the search for points inside the Wigner-Seitz cell, making the code more robust for very anisotropic/stretched cells [#216]

  • Fixes to bugs in library mode [#196] [#224] [#170]

  • Fix U matrices not being written [#177]

  • Fixed the hamiltonian_write_rmn routine to correspond to hamiltonian_write_tb and use the proper formula for diagonal elements [#168]

  • Bugfix to read_sym in pw2wannier90 [#166]

  • Fix python script generated by kslice [#154]

  • Bugfixes for reading and writing uHu ad uIu matrices [#146] [#140] [#97]

  • Fixed index range when plotting U matrices to file [#145]

  • Fix a bug in Gamma-only routines [#132]

  • Fix to geninterp when run with more processors than kpoints [#129]

  • Update of get_oper.F90 to correctly pass matrix elements [#126]

  • Fix Fermi energy initialisation in parameters [#121]

  • Improvements to the Wigner-Seitz detection routines [#117] [#109]

  • Fix berry_task check for morb, and add check for kpoint_path block in parameters [#258]

  • Use 64 bit integer in io_wallclocktime [#266]

Improvement for compilation and for developers

Assets 2
Loading