MOLTRA SCHEME #109
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MOLTRA SCHEME #109
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Member
kohei-noda-qcrg
commented
Apr 14, 2024
•
kohei-noda-qcrg
commented
- 明示的な**MOLTRA>.SCHEMEに対応 #108 を解決
- Breaking change: ヘッダのフォーマットを変更
- 1行目に単純なkey-valueを書く
- 2行目はMOLTRA range
- 3行目はEigenvalueの情報
- これ以降、1個の値であれば1行目に追記、複数値がある場合はヘッダ行を追加するというルールを作ることでinput_generatorの後方互換性を保てるようにする
- このコーディングルールを周知するためCONTRIBUTING.mdを追加
line1: electron_num, point_group, moltra_scheme (From now on, the first line will only contain a simple key-value.) line2: MOLTRA range line3: Eigenvalues info
Add -c option to check eigenvalue and header_info data
This was referenced Apr 14, 2024
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