seminar:jacapo_ref
文書の過去の版を表示しています。
Jacapo Reference
Python interface to the Fortran DACAPO code
Constructor
Initialize the Jacapo calculator
__init__(self, nc='out.nc', outnc=None, deletenc=False, debug=30, stay_alive=False, **kwargs)
Parameter
keyword | type | default value | notes |
---|---|---|---|
nc | string | 'out.nc' | output netcdf file, or input file if nc already exists |
outnc | string | None | output file. by default equal to nc |
deletenc | Boolean | False | If True, the ncfile is deleted if it exists.1) |
debug | integer | 30 | logging debug level. 2)) |
stay_alive | Boolean | False | |
kwargs | dictionary | Keyword arguments |
Keyword arguments
keyword | type | notes |
---|---|---|
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 | set the magnetic moment of the unit cell. only used in spin polarize calculations |
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 | parameters to fine-tune behavior | |
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)3) |
Sample of dipole
dictionary (Default on True-case):
dipole = {'status':False, 'mixpar':0.2, 'initval':0.0, 'adddipfield':0.0, 'position':None}
Class methods
Static methods
Notes
Modification of the nc file only occurs at calculate time if needed
we read everything directly from the ncfile to prevent triggering any calculations
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')
1)
determines whether the ncfile is deleted on initialization so a fresh run occurs. If True, the ncfile is deleted if it exists.
2)
Level for logging could be something like logging.DEBUG or an integer from 0 to 50. The higher the integer, the less information you see set debug level (0 = off, 10 = extreme
3)
ase.calculators.jacapo.jacapo.DacapoInput: stress keyword is deprecated. you must use calculate_stress instead
seminar/jacapo_ref.1558502844.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)