Keyword 'nc'

← Return to Jacapo constructor.

Modification of the nc file only occurs at calculate time if needed

>>> calc = Jacapo('')

reads the calculator from if it exists or minimally initializes with dimensions if it does not exist.

>>> calc = Jacapo('', pw=300)

reads the calculator from or initializes it if it does not exist and changes the planewave cutoff energy to 300eV

>>> atoms = Jacapo.read_atoms('')

returns the atoms in the netcdffile, with the calculator attached to it.

>>> atoms, calc = read('')
jacapo/nc.txt · 最終更新: 2013/11/01 17:41 by kimi Creative Commons License Valid CSS Driven by DokuWiki do yourself a favour and use a real browser - get firefox!! Recent changes RSS feed Valid XHTML 1.0