PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Public Member Functions | |
def | __init__ (self, data) |
def | make_nums (self, numstring) |
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
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
def pawpyseed.core.wavefunction.Pseudopotential.make_nums | ( | self, | |
numstring | |||
) |
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 |