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seminar:jacapo_ref
この文書は読取専用です。文書のソースを閲覧することは可能ですが、変更はできません。もし変更したい場合は管理者に連絡してください。
====== Jacapo Reference ====== Python interface to the Fortran DACAPO code ===== Constructor ===== Initialize the Jacapo calculator <code python> __init__(self, nc='out.nc', outnc=None, deletenc=False, debug=30, stay_alive=False, **kwargs) </code> ==== 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.((determines whether the ncfile is deleted on initialization so a fresh run occurs. If True, the ncfile is deleted if it exists.))| |''debug'' |integer |30 |logging debug level. ((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)))| |''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)(( ase.calculators.jacapo.jacapo.DacapoInput: stress keyword is deprecated. you must use calculate_stress instead))| Sample of ''dipole'' dictionary (Default on True-case): <code> dipole = {'status':False, 'mixpar':0.2, 'initval':0.0, 'adddipfield':0.0, 'position':None} </code> ===== Class methods ===== * [[ase:jacapo:jcl|JOB control]] * [[ase:jacapo:params|Get/Set constuctor parameters]] * [[ase:jacapo:results|Get calculation results]] * [[ase:jacapo:cond|Get/Set calculation condition]] * [[ase:jacapo:psp|Pseudopotential related method]] * [[ase:jacapo:pdos|Projected DOS related method]] ===== Static methods ===== <code python>read_atoms(filename) </code> read atoms and calculator from an existing netcdf file. ==== Parameters ==== ^keyword^type^notes^ |filename|string|name of file to read from.| ==== example ==== <code python> atoms = Jacapo.read_atoms(ncfile) calc = atoms.get_calculator() </code> this method is here for legacy purposes. I used to use it alot. ===== Function ===== function read in module ase.calculators.jacapo.jacapo: <code python>read(ncfile) </code> return atoms and calculator from ncfile ==== example ==== <code python> atoms, calc = read('co.nc') </code> ===== 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 <code python>calc = Jacapo('CO.nc') </code> 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('CO.nc', pw=300) </code> 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('CO.nc') </code> returns the atoms in the netcdffile CO.nc, with the calculator attached to it. <code python>atoms, calc = read('CO.nc') </code>
seminar/jacapo_ref.txt
· 最終更新: 2022/08/23 13:34 by
127.0.0.1
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