H-wave
issp-center-dev / H-wave
非制限ハートリー・フォック近似（UHF）と乱雑位相近似（RPA）で遍歴電子系を解析する Python パッケージ
概要
（説明は未登録です）
典型的な利用シーン
- 非制限ハートリー・フォック近似で秩序相を調べたい
- 乱雑位相近似（RPA）で感受率を計算したい
想定ユーザー
分野
README
H-wave
H-wave is a program for performing unrestricted Hartree-Fock (UHF) approximation and random phase approximation (RPA) for itinerant electron systems. UHF and RPA correspond to simple approximations that deal with fluctuations up to first order and enable analyses of electron correlation effects in materials at a low computational cost. The input files describing the one-body and two-body interactions are based on the Wannier90 format[1]. This allows smooth connection for the software packages that derive the effective models from first principles calculations, such as RESPACK[2], to the analyses of the effective model with H-wave.
[1] G. Pizzi et al, J. Phys.: Condens. Matter 32 165902 (2020). [2] K. Nakmura, Y. Yoshimoto, Y. Nomura et al., Comp. Phys. Commun. 261, 107781 (2021).
Methods
Hartree-Fock and Random Phase approximation
Target models
Hubbard model, multi-orbital Hubbard model
Available physical quantities
ground-state energy, free energy, charge and spin susceptibilities, etc.
Requirement
Python3 with numpy, scipy, and other library packages
Install
- From PyPI
python3 -m pip install hwave
- From source (if you modify the program)
python3 -m pip install DIRECTORY_OF_THE_REPOSITORY
License
The distribution of the program package and the source codes for H-wave follow GNU General Public License version 3 (GPL v3).
Copyright (c) <2022-> The University of Tokyo. All rights reserved.
This software was developed with the support of "Project for Advancement of Software Usability in Materials Science" of The Institute for Solid State Physics, The University of Tokyo.
We would appreciate it if you cite the following article in your research with H-wave: H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation, Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido, Yuichi Motoyama, Taiki Kawamura, Takahiro Misawa, Takeo Kato, and Akito Kobayashi, Computer Physics Communications, 298, 109087 (2024).
Official page
Authors
Kazuyoshi Yoshimi (ISSP, Univ. of Tokyo), Yuichi Motoyama (ISSP, Univ. of Tokyo), Tatsumi Aoyama (ISSP, Univ. of Tokyo), Kota Ido (ISSP, Univ. of Tokyo), Takahiro Misawa (ISSP, Univ. of Tokyo), Taiki Kawamura (Nagoya Univ.), Akito Kobayashi (Nagoya Univ.), Takeo Kato (ISSP, Univ. of Tokyo)
出典: https://github.com/issp-center-dev/H-wave の README
充実度
充実度 = ドキュメント(docs)・サンプル(examples)・テスト(tests)の3項目の整備状況を★3で表示します（1星=1項目／下のチェックリストが内訳）。リポジトリ情報を取得していない（手動で登録した）ソフトウェアは自動評価の対象外で、充実度の絞り込み（1 以上）では表示されません。
- あり: README
- あり: LICENSE
- あり: docs
- あり: examples
- あり: tests
- あり: CITATION
- あり: release
情報
- 主要言語
- Python
- 言語
- Python, Gnuplot, Shell
- ライセンス
- GPL-3.0
- 提供元
- github
- DOI
- 10.1016/j.cpc.2024.109087
- ドキュメント
- https://www.pasums.issp.u-tokyo.ac.jp/h-wave/