def get_fragment_density(self, grid=None, fit=False, orbs=None, order=None, frag=None):
if (orbs is not None) and (not 'Loc' in orbs.keys()):
if (order is not None) and (order > 1):
raise PyAdfError("Derivatives not implemented for orbital densities.")
if (frag is not None) and not (frag == 'active') :
raise PyAdfError("Orbital densities only available for acyive fragment")
return self.get_orbital_density(grid, orbs)
elif (order is not None) and (order > 1):
# the density itself
prop = PlotPropertyFactory.newDensity('dens', fit=fit, orbs=orbs)
dres = densfjob(self, prop, grid=grid, frag=frag).run()
gfs = [dres.get_gridfunction()]
# density gradient
if order >= 1:
prop = PlotPropertyFactory.newDensity('grad', fit=fit, orbs=orbs)
dres = densfjob(self, prop, grid=grid, frag=frag).run()
gfs.append(dres.get_gridfunction())
# density hessian
if order >= 2:
prop = PlotPropertyFactory.newDensity('hess', fit=fit, orbs=orbs)
dres = densfjob(self, prop, grid=grid, frag=frag).run()
gfs.append(dres.get_gridfunction())
return GridFunctionDensityWithDerivatives(gfs)
else:
prop = PlotPropertyFactory.newDensity('dens', fit, orbs)
dres = densfjob(self, prop, grid=grid, frag=frag).run()
return dres.get_gridfunction()
def get_nonfrozen_potential(self, grid=None, spacing=0.5, pot="total"):
"""
Returns the potential of the electron density of the nonfrozen (active) subsystem.
@param grid: The grid to use. For details, see L{Plot.Grids}.
@type grid: subclass of L{grid}
"""
prop = PlotPropertyFactory.newPotential(pot.lower())
res = densfjob(self, prop, grid=grid, frag='Active').run()
return res.get_gridfunction()
def get_embedding_potential(self, grid=None, pot="total"):
"""
Returns the FDE embedding potential.
@param grid: The grid to use. For details, see L{Plot.Grids}.
@type grid: subclass of L{grid}
"""
if not self.job.is_fde_job():
raise PyAdfError("Can get embedding potenial only for FDE jobs")
if pot.lower() == "total":
prop = PlotPropertyFactory.newPotential("embpot")
elif pot.lower() == "nuc":
prop = PlotPropertyFactory.newPotential("embnuc")
elif pot.lower() == "coul":
prop = PlotPropertyFactory.newPotential("embcoul")
elif pot.lower() == "xc":
prop = PlotPropertyFactory.newPotential("nadxc")
elif pot.lower() == "kin":
prop = PlotPropertyFactory.newPotential("nadkin")
elif pot.lower().startswith("kinpot"):
s1, s2 = pot.split(None, 1)
prop = PlotPropertyFactory.newPotential("nadkin", func=s2)
else:
raise PyAdfError("Unknown potential requested")
res = densfjob(self, prop, grid=grid, frag="ALL").run()
return res.get_gridfunction()
def get_frozen_potential(self, grid=None, pot="total"):
"""
Returns the potential belonging to the frozen electron density.
@param grid: The grid to use. For details, see L{Plot.Grids}.
@type grid: subclass of L{grid}
"""
if not self.job.is_fde_job():
raise PyAdfError("Can get frozen potential only for FDE jobs")
prop = PlotPropertyFactory.newPotential(pot.lower())
frozenpot = []
for f in self.job.get_fragmentlist().get_frozen_frags():
afrozenpot = densfjob(self, prop, grid=grid, frag=f.fragname).run()
frozenpot.append(afrozenpot.get_gridfunction())
frozenpot = reduce(lambda x, y: x + y, frozenpot)
return frozenpot