PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Public Member Functions | Public Attributes | List of all members
pawpyseed.core.wavefunction.Pseudopotential Class Reference

Public Member Functions

def __init__ (self, data, rmax)
 
def make_nums (self, numstring)
 

Public Attributes

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

Detailed Description

Contains important attributes from a VASP pseudopotential files. POTCAR
"settings" can be read from the pymatgen POTCAR 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:
    rmaxstr (str): Maximum radius of the projection operators, as string
        of double precision float
    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,
  rmax 
)

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.rmaxstr
pawpyseed.core.wavefunction.Pseudopotential.rmaxstrs
pawpyseed.core.wavefunction.Pseudopotential.step
pawpyseed.core.wavefunction.Pseudopotential.T

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