seminar:jacapo_man
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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 | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| seminar:jacapo_man [2019/05/21 17:35] – [Valid kwargs] kimi | seminar:jacapo_man [2019/05/21 18:57] – [Jacapoマニュアル] kimi | ||
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| ====== 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 | ||
| + | |||
| ===== コンストラクタ ===== | ===== コンストラクタ ===== | ||
| + | Initialize the Jacapo calculator | ||
| <code python> | <code python> | ||
| - | __init__(self, | + | __init__(self, |
| - | Initialize the Jacapo calculator | + | debug = 30, stay_alive = False, **kwargs) |
| </ | </ | ||
| 行 11: | 行 13: | ||
| - | ^ nc | string | output netcdf file, or input file if nc already exists | | + | ^ [[ase:nc|nc]] | string | output netcdf file, or input file if nc already exists | |
| | outnc | string | output file. by default equal to nc | | | outnc | string | output file. by default equal to nc | | ||
| | deletenc | Boolean | determines whether the ncfile is deleted on initialization so a fresh run occurs. If True, the ncfile is deleted if it exists. | | | deletenc | Boolean | determines whether the ncfile is deleted on initialization so a fresh run occurs. If True, the ncfile is deleted if it exists. | | ||
| 行 29: | 行 31: | ||
| | 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 | | | ft | float | set the Fermi temperature used in occupation smearing | | ||
| - | | xc | string | set the exchange-correlation functional. one of [' | + | | 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 {' | ||
seminar/jacapo_man.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1