ase:jacapo:pdos
差分
このページの2つのバージョン間の差分を表示します。
| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン | ||
| ase:jacapo:pdos [2019/05/24 17:06] – [Atom-projected DOS] kimi | ase:jacapo:pdos [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
|---|---|---|---|
| 行 79: | 行 79: | ||
| + | </ | ||
| + | |||
| + | < | ||
| + | set_mdos(self, | ||
| + | Setup multicentered projected DOS. | ||
| + | |||
| + | mcenters | ||
| + | a list of tuples containing (atom#, | ||
| + | (0,0,0,1.0) specifies (atom 0, l=0, m=0, weight=1.0) an s orbital | ||
| + | on atom 0 | ||
| + | |||
| + | (1,1,1,1.0) specifies (atom 1, l=1, m=1, weight=1.0) a p orbital | ||
| + | with m = +1 on atom 0 | ||
| + | |||
| + | l=0 s-orbital | ||
| + | l=1 p-orbital | ||
| + | l=2 d-orbital | ||
| + | |||
| + | m in range of ( -l ... 0 ... +l ) | ||
| + | |||
| + | The direction cosines for which the spherical harmonics are | ||
| + | set up are using the next different atom in the list | ||
| + | (cyclic) as direction pointer, so the z-direction is chosen | ||
| + | along the direction to this next atom. At the moment the | ||
| + | rotation matrices is only given in the text file, you can | ||
| + | use grep' | ||
| + | |||
| + | adapated from old MultiCenterProjectedDOS.py | ||
| </ | </ | ||
ase/jacapo/pdos.1558685214.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)