pawpyseed.core.wavefunction.Pseudopotential Class Reference

Public Member Functions
def	__init__ (self, data)
def	make_nums (self, numstring)

Public Attributes
	pswaves
	aewaves
	recipprojs
	realprojs
	nonlocalprojs
	ls
	grid
	aepotential
	aecorecharge
	kinetic
	pspotential
	pscorecharge
	augs
	T
	gradxc
	localpart
	localnum
	coredensity
	atomicdensity
	rmax
	ndata
	projgrid
	step

Detailed Description

Contains important attributes from a VASP pseudopotential files. POTCAR
"settings" can be read from the pymatgen POTCAR object

If you use pymatgen, you can think of this as correlating with
the PotcarSingle object.

Note: for the following attributes, 'index' refers to an energy
quantum number epsilon and angular momentum quantum number l,
which define one set consisting of a projector function, all electron
partial waves, and pseudo partial waves.

Attributes:
    rmax (np.float64): Maximum radius of the projection operators
    grid (np.array): radial grid on which partial waves are defined
    aepotential (np.array): All electron potential defined radially on grid
    aecorecharge (np.array): All electron core charge defined radially
        on grid (i.e. charge due to core, and not valence, electrons)
    kinetic (np.array): Core kinetic energy density, defined raidally on grid
    pspotential (np.array): pseudopotential defined on grid
    pscorecharge (np.array): pseudo core charge defined on grid
    ls (list): l quantum number for each index
    pswaves (list of np.array): pseudo partial waves for each index
    aewaves (list of np.array): all electron partial waves for each index
    projgrid (np.array): radial grid on which projector functions are defined
    recipprojs (list of np.array): reciprocal space projection operators
        for each index
    realprojs (list of np.array): real space projection operators
        for each index

Constructor & Destructor Documentation

def pawpyseed.core.wavefunction.Pseudopotential.__init__	(		self,
			data
	)

Initializer for Pseudopotential.
Should only be used by CoreRegion.

Arguments:
    data (str): single-element pseudopotential
(POTCAR) as a string

Member Function Documentation

def pawpyseed.core.wavefunction.Pseudopotential.make_nums	(		self,
			numstring
	)

Member Data Documentation

pawpyseed.core.wavefunction.Pseudopotential.aecorecharge

pawpyseed.core.wavefunction.Pseudopotential.aepotential

pawpyseed.core.wavefunction.Pseudopotential.aewaves

pawpyseed.core.wavefunction.Pseudopotential.atomicdensity

pawpyseed.core.wavefunction.Pseudopotential.augs

pawpyseed.core.wavefunction.Pseudopotential.coredensity

pawpyseed.core.wavefunction.Pseudopotential.gradxc

pawpyseed.core.wavefunction.Pseudopotential.grid

pawpyseed.core.wavefunction.Pseudopotential.kinetic

pawpyseed.core.wavefunction.Pseudopotential.localnum

pawpyseed.core.wavefunction.Pseudopotential.localpart

pawpyseed.core.wavefunction.Pseudopotential.ls

pawpyseed.core.wavefunction.Pseudopotential.ndata

pawpyseed.core.wavefunction.Pseudopotential.nonlocalprojs

pawpyseed.core.wavefunction.Pseudopotential.projgrid

pawpyseed.core.wavefunction.Pseudopotential.pscorecharge

pawpyseed.core.wavefunction.Pseudopotential.pspotential

pawpyseed.core.wavefunction.Pseudopotential.pswaves

pawpyseed.core.wavefunction.Pseudopotential.realprojs

pawpyseed.core.wavefunction.Pseudopotential.recipprojs

pawpyseed.core.wavefunction.Pseudopotential.rmax

pawpyseed.core.wavefunction.Pseudopotential.step

pawpyseed.core.wavefunction.Pseudopotential.T

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The documentation for this class was generated from the following file:

• /home/kyle/Research/projects/pawpyseed/pawpyseed/core/wavefunction.py