seminar:jacapo_man
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seminar:jacapo_man [2019/05/21 18:42] – [Parameters] kimi | seminar:jacapo_man [2019/05/21 19:00] – [Valid kwargs] kimi | ||
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Python interface to the Fortran DACAPO code | Python interface to the Fortran DACAPO code | ||
- | * コンストラクタ | ||
- | * クラスメソッド | ||
- | * | ||
- | * 関数 | ||
- | * read | ||
===== コンストラクタ ===== | ===== コンストラクタ ===== | ||
Initialize the Jacapo calculator | Initialize the Jacapo calculator | ||
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==== 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:pw|cutoff]] |
- | ^ dw | integer | sets density cutoff | | + | ^ [[[[ase:dw|cutoff]] |
- | ^ 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) | | ||
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==== 使用法 ==== | ==== 使用法 ==== | ||
seminar/jacapo_man.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1