seminar:jacapo_man
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seminar:jacapo_man [2019/05/21 17:28] – [Parameters] kimi | seminar:jacapo_man [2019/05/21 18:40] – [コンストラクタ] 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 | ||
+ | * 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 | ||
<code python> | <code python> | ||
- | __init__(self, | + | __init__(self, |
- | Initialize the Jacapo calculator | + | |
</ | </ | ||
行 23: | 行 30: | ||
| atoms | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.| | | atoms | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator.| | ||
- | | pw | integer | sets planewave cutoff | | + | ^ pw | integer | sets planewave cutoff | |
- | | dw | integer | sets density cutoff | | + | ^ dw | integer | sets density cutoff | |
- | | kpts | iterable | set chadi-cohen, | + | ^ 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 | | | 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 {' | ||
- | | nbands | integer | set the number of bands | | + | ^ 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 ==== | ||
+ | |||
+ | |||
+ | Modification of the nc file only occurs at calculate time if needed | ||
+ | |||
+ | <code python> | ||
+ | calc = Jacapo(' | ||
+ | </ | ||
+ | reads the calculator from CO.nc if it exists or | ||
+ | minimally initializes CO.nc with dimensions if it does not exist. | ||
+ | |||
+ | <code python> | ||
+ | calc = Jacapo(' | ||
+ | </ | ||
+ | |||
+ | reads the calculator from CO.nc or initializes it if | ||
+ | it does not exist and changes the planewave cutoff energy to | ||
+ | 300eV | ||
+ | |||
+ | <code python> | ||
+ | atoms = Jacapo.read_atoms(' | ||
+ | </ | ||
+ | |||
+ | returns the atoms in the netcdffile CO.nc, with the calculator | ||
+ | attached to it. | ||
+ | |||
+ | <code python> | ||
+ | atoms, calc = read(' | ||
+ | </ | ||
===== クラスメソッド ===== | ===== クラスメソッド ===== | ||
seminar/jacapo_man.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1