packaging-extrapolation 0.1.8

Extrapolation methods for complete basis sets

---

packaging_extrapolation Manual

About

• This package contains partial extrapolation methods in quantum chemistry.
• This package is written in the extrapolation method proposed in the literature, using the Python language. Extrapolation to the CBS limit can be done by entering two successive energies.

Installation

• Please use the 'pip' command to install: pip install packaging_extrapolation or python3 -m pip install packaging_extrapolation
• Please make sure the package is update: pip install --upgrade packaging_extrapolation
• After installation, test the example in src/packaging_extrapolation/examples/examples_energy.py to see if you get results.
  • Extrapolation Method Calls：python examples_energy.py -m "Klopper_1986" -xe -76.0411795 -ye -76.0603284 -low 2 -high 3 -a 4.25
  • -m: extrapolation method name.
  • -xe: energy for E(X).
  • -ye: energy for E(Y).
  • -low: cardinal number for X.
  • -high: cardinal number for Y.
  • -a: extrapolation parameter alpha.

关于

• 集成了量子化学中的部分外推法
• 由于量子化学的计算成本与基组相关，其随着基组序列逐渐递增。 本工具库以文献提出的外推公式所编写，使用Python语言。 通过输入两个水平的能量即可外推到CBS极限值。

安装方法

• 使用pip命令安装：pip install packaging_extrapolation 或者 python3 -m pip install packaging_extrapolation
• 请保证库的最新状态：pip install --upgrade packaging_extrapolation
• 安装完成后，请测试src/packaging_extrapolation/examples_energy.py 的实例脚本，是否可以得到结果。
  • 调用外推模型：python examples_energy.py -m "Klopper_1986" -xe -76.0411795 -ye -76.0603284 -low 2 -high 3 -a 4.25
  • -m: extrapolation method name.
  • -xe: energy for E(X).
  • -ye: energy for E(Y).
  • -low: cardinal number for X.
  • -high: cardinal number for Y.
  • -a: extrapolation parameter alpha.