seminar:jacapo_man
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| 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 17:29] – [Valid kwargs] kimi | seminar:jacapo_man [2019/05/21 18:56] – [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 ===== | ||
| - | <code python> | + | * コンストラクタ |
| - | __init__(self, | + | * クラスメソッド |
| + | * | ||
| + | * 関数 | ||
| + | * read | ||
| + | ===== コンストラクタパラメータ ===== | ||
| Initialize the Jacapo calculator | Initialize the Jacapo calculator | ||
| + | |||
| + | <code python> | ||
| + | __init__(self, | ||
| + | debug = 30, stay_alive = False, **kwargs) | ||
| </ | </ | ||
| 行 11: | 行 18: | ||
| - | ^ 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 36: | ||
| | 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 {' | ||
| 行 35: | 行 42: | ||
| | 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