README.md

Note

- This repo is created for my own learning...
- This code doesn't guarantee the accuracy of the calculations.

How to Complile

• 必要ファイルを全てコンパイルする必要あり（C++に詳しくない）
  • エラー
    • collect2: error: ld returned 1 exit status

$ g++ main.cpp hf.cpp variables.cpp systemparam.cpp gto.cpp vec3.cpp matrix.cpp functions.cpp overlap.cpp cgf.cpp

Ref

• 参考資料
  • preprocessing basis-function
  • computing nuclear & repulsion matrix
    • https://github.com/ifilot/hfcxx/tree/master
  • 行列クラス
    • https://qiita.com/ccam/items/75efe05edf815ea6734b

source is here