seminar:jacapo_man
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 | ||
| seminar:jacapo_man [2019/05/21 18:57] – [Jacapoマニュアル] kimi | seminar:jacapo_man [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
|---|---|---|---|
| 行 1: | 行 1: | ||
| ====== Jacapoマニュアル ====== | ====== Jacapoマニュアル ====== | ||
| Python interface to the Fortran DACAPO code | Python interface to the Fortran DACAPO code | ||
| + | [[seminar: | ||
| ===== コンストラクタ ===== | ===== コンストラクタ ===== | ||
| Initialize the Jacapo calculator | Initialize the Jacapo calculator | ||
| 行 24: | 行 24: | ||
| ==== Valid kwargs ==== | ==== Valid kwargs ==== | ||
| - | | atoms | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.| | + | | [[ase:atoms|atoms]] | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.| |
| - | ^ pw | integer | sets planewave cutoff | | + | ^ [[ase: |
| - | ^ dw | integer | sets density cutoff | | + | ^ [[[[ase: |
| - | ^ kpts | iterable | set chadi-cohen, | + | ^ [[ase:kpts|kpts]] | iterable | set chadi-cohen, |
| | spinpol | Boolean | sets whether spin-polarization is used or not. | | | spinpol | Boolean | sets whether spin-polarization is used or not. | | ||
| | fixmagmom | float | set the magnetic moment of the unit cell. only used in spin polarize calculations | | fixmagmom | float | set the magnetic moment of the unit cell. only used in spin polarize calculations | ||
| - | | ft | float | set the Fermi temperature used in occupation smearing | | + | | [[ase:ft|ft]] | float | set the Fermi temperature used in occupation smearing | |
| - | | xc | string | set the exchange-correlation functional. one of [' | + | | [[ase:xc|xc]] | string | set the exchange-correlation functional. one of [' |
| | dipole | boolean | turn the dipole correction on (True) or off (False) | | | dipole | boolean | turn the dipole correction on (True) or off (False) | | ||
| | | dictionary | of parameters to fine-tune behavior {' | | | dictionary | of parameters to fine-tune behavior {' | ||
| - | ^ nbands | integer | set the number of bands | | + | ^ [[ase:nbands|nbands]] |
| | symmetry | Boolean | Turn symmetry reduction on (True) or off (False) | | | symmetry | Boolean | Turn symmetry reduction on (True) or off (False) | | ||
| | stress | Boolean | Turn stress calculation on (True) or off (False) | | | stress | Boolean | Turn stress calculation on (True) or off (False) | | ||
| - | |||
| ==== 使用法 ==== | ==== 使用法 ==== | ||
seminar/jacapo_man.1558432636.txt.gz · 最終更新: (外部編集)