11. 分子ハミルトニアンに必要な
積分 (コア積分/2電子積分)を作る
H =
X
i,j
vi,ja†
i aj +
1
2
X
ijkl
wijkla†
i a†
jalak
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12. モックアップから再計算する
• 分子積分はsrc/以下に hdf5形式で入っている。他の
分子を計算するにはpsi4 or pyscfを使い計算し直す
今回は前もって計算されていたものを使っている。
H =
X
i,j
vi,ja†
i aj +
1
2
X
ijkl
wijkla†
i a†
jalak
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