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 | 前のリビジョン最新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 [2020/08/18 15:21] – [Jacapoマニュアル] kimi | ||
---|---|---|---|
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 | ||
<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 22: | 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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1