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seminar:jacapo_man

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seminar:jacapo_man [2019/05/21 18:41] – [コンストラクタ] kimiseminar:jacapo_man [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
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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
- +[[seminar:jacapo_manj|日本語旧版]]
-  * 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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-^ 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. |
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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:cutoff |pw]] | integer | sets planewave cutoff | 
-^ dw | integer | sets density cutoff | +[[[[ase:cutoff |dw]] | integer | sets density cutoff | 
-^ kpts | iterable | set chadi-cohen, monkhorst-pack kpt grid, e.g. kpts = (2,2,1) or explicit list of kpts |+[[ase:kpts|kpts]] | iterable | set chadi-cohen, monkhorst-pack kpt grid, e.g. kpts = (2,2,1) or explicit list of kpts |
 | 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 ['PZ', 'VWN', 'PW91', PBE', 'RPBE', 'revPBE'],|+| [[ase:xc|xc]] | string | set the exchange-correlation functional. one of ['PZ', 'VWN', 'PW91', PBE', 'RPBE', 'revPBE'],|
 | 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 {'status': False, 'mixpar': 0.2, 'initval': 0.0, 'adddipfield': 0.0, 'position': None} | | | dictionary |  of parameters to fine-tune behavior {'status': False, 'mixpar': 0.2, 'initval': 0.0, 'adddipfield': 0.0, 'position': None} |
-^ nbands | integer | set the number of bands |+[[ase:nbands|nbands]] | integer | set the number of bands |
 | 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.1558431680.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)

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