seminar:jacapo_man
Jacapoマニュアル
Python interface to the Fortran DACAPO code 日本語旧版
コンストラクタ
Initialize the Jacapo calculator
__init__(self, nc = 'out.nc', outnc = None, deletenc = False, debug = 30, stay_alive = False, **kwargs)
Parameters
| nc | string | output netcdf file, or input file if nc already exists |
|---|---|---|
| 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. |
| debug | integer | logging debug level.1) |
| stay_alive | Boolean | |
| kwargs | dictionary | various keywords |
Valid kwargs
| atoms | ASE.Atoms instance | atoms is an ase.Atoms object that will be attached to this calculator. |
| pw | integer | sets planewave 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 |
| spinpol | Boolean | sets whether spin-polarization is used or not. |
| fixmagmom | float | |
| 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'], |
| 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} | |
| nbands | integer | set the number of bands |
| symmetry | Boolean | Turn symmetry reduction 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
calc = Jacapo('CO.nc')
reads the calculator from CO.nc if it exists or minimally initializes CO.nc with dimensions if it does not exist.
calc = Jacapo('CO.nc', pw=300)
reads the calculator from CO.nc or initializes it if it does not exist and changes the planewave cutoff energy to 300eV
atoms = Jacapo.read_atoms('CO.nc')
returns the atoms in the netcdffile CO.nc, with the calculator attached to it.
atoms, calc = read('CO.nc')
クラスメソッド
| read_atoms(filename) | 既に存在しているnetcdfファイルからAtomsクラスとCalculatorクラスの情報を読み込む |
|---|
Parameters
| filename | 文字列 | 読み込むべきファイル名 |
example
atoms = Jacapo.read_atoms(ncfile) calc = atoms.get_calculator()
先輩の作ったncファイルを見つけたら読み込んでみよ。もしかしたら幸せになれるかもしれない。
Functions
read(ncfile) : return atoms and calculator from ncfile
使用例
atoms, calc = read('co.nc')
1)
debug level for logging could be something like logging.DEBUG or an integer 0-50. The higher the integer, the less information you see set debug level (0 = off, 10 = extreme
seminar/jacapo_man.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1