A python package for wave function analysis
Project description
pywfn -- 基于python的波函数分析工具
文档： https://www.xiaofei911.top/mkdocs/pywfn/
依赖
numpy==2.1.1
rich==13.8.0
matplotlib==3.9.2
运行(CLI)
python main.py
示例(API)
from pywfn.base import Mol
from pywfn.reader import LogReader
from pywfn.atomProp import atomCharge
path="D:\BaiduSyncdisk\gfile\CnHn\C6H6.log" # 高斯输出文件的路径
reader=LogReader(path) # 实例化log文件读取器
mol=Mol(reader) # 实例化分子对象
caler=atomCharge.Calculator(mol) # 实例化原子电荷计算器，传入分子对象
result=caler.mulliken() # 计算mulliken电荷
print(result) # 打印结果
功能
gfortran -shared -ffree-form -ffree-line-length-none -fopenmp data.f90 march.f90 flib.f90 -o flib.dll
ifx -dll -free -qopenmp data.f90 march.f90 flib.f90 -o flib.dll
python -m build
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