示例#1
0
    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()
示例#2
0
    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()
示例#3
0
    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()
示例#4
0
    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