def __init__(self, adfres, prop, grid=None, spacing=0.5, frag=None):
"""
Constructor for densfjob.
@param adfres:
The results of the ADF job for which the density
(or related quantity) should be calculated.
@type adfres: L{adfsinglepointresults} or subclass.
@param prop:
The property to calculate.
@type prop: L{PlotProperty}
@param grid:
The grid to use. If None, a default L{cubegrid} is used.
@type grid: subclass of L{grid}
@param frag:
Which fragment to use. Default is 'Active'.
This can be used to get the densities of specific frozen
fragments.
@type frag: str
"""
# pylint: disable=W0621
adfjob.__init__(self)
self._adfresults = adfres
if grid is None:
self.grid = cubegrid(adfres.get_molecule(), spacing)
else:
self.grid = grid
if frag is None:
self._frag = 'Active'
else:
self._frag = frag
if not isinstance(prop, PlotProperty):
raise PyAdfError(
'densfjob needs to be initialized with PlotProperty')
else:
self.prop = prop
# consistency checks for properties that are not implemented
if 'orbs' in self.prop.opts:
if ('Loc' not in self.prop.opts['orbs']) and \
not (self.prop.opts['orbs'].keys() == ['A']):
raise PyAdfError(
'CJDENSF only working for NSYM=1 (irrep A) orbitals')
if self.prop.pclass == 'potential':
if 'func' in self.prop.opts:
if self.prop.ptype not in ['kinpot', 'nadkin']:
raise PyAdfError(
"Functional cannot be selected in CJDENSF "
"with this potential type")
self._olddensf = False
def __init__(self, adfres=None, settings=None, options=None):
"""
Constructor of ADF spin-spin coupling jobs.
@param adfres:
results from an ADF single point run
@type adfres: (subclass of) L{adfsinglepointresults}
@param settings:
settings for this CPL run
@type settings: L{cplsettings}
@param options:
optional settings for this CPL run (e.g. GGA).
These options are included as given in the CPL input.
See ADF-CPL documentation for details.
@type options: list of str
"""
if adfres is None:
raise PyAdfError(
'No ADF singe point results provided in adfcpljob')
elif settings is None:
raise PyAdfError('No settings (cplsettings) provided in adfcpljob')
adfjob.__init__(self)
self.adfresults = adfres
self.settings = settings
self.settings.set_cplnuclei(self.adfresults)
self.settings.check_settings()
self.mol = self.adfresults.get_molecule()
if options is None:
self.options = []
else:
if isinstance(options, list):
self.options = options
else:
self.options = [options]
def __init__(self,
adfres,
nucs,
ghosts=None,
u1k='best',
out=None,
calc=None,
use=None,
analysis=None):
"""
Constructor of ADF NMR job.
@param adfres: results of the corresponding ADF single point job
@type adfres: (subclass of) L{adfsinglepointresults}
@param nucs: the nuclei to calculate the shielding for (numbers in INPUT ORDER)
@type nucs: list of int
@param ghosts: list of coordinates for ghost sites (NICS)
@type ghosts: list of float[3]
@param u1k: U1K options options, see ADF-NMR documentation of U1K key.
set here to 'best' which if missing gives rubbish when spin-orbit coupling is on
@type u1k: str
@param out: output options, see ADF-NMR documentation of OUT key
Default in NMR is 'iso', which outputs the isotropic shieldings
@type out: str
"""
adfjob.__init__(self)
self.adfresults = adfres
self.nucs = nucs
self.u1k = u1k
self.use = use
self.analysis = analysis
self.nmrnucs = adfres.get_atom_index(nucs)
self.ghosts = ghosts
self.out = out
self.calc = calc