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

def __init__ (self, filename="WAVECAR", vr="vasprun.xml")
 

Public Attributes

 kws
 
 kpts
 
 wf_ptr
 

Detailed Description

Class for storing noncollinear pseudowavefunction from WAVECAR file.
Most important attribute
is wf_ptr, a C pointer used in the C portion of the program for storing
plane wave coefficients

Attributes:
    kpts (np.array): nx3 array of fractional kpoint vectors,
        where n is the number of kpoints
    kws (np.array): weight of each kpoint
    wf_ptr (ctypes POINTER): c pointer to pswf_t object

Constructor & Destructor Documentation

def pawpyseed.core.noncollinear.NCLPseudoWavefunction.__init__ (   self,
  filename = "WAVECAR",
  vr = "vasprun.xml" 
)

Member Data Documentation

pawpyseed.core.noncollinear.NCLPseudoWavefunction.kpts
pawpyseed.core.noncollinear.NCLPseudoWavefunction.kws
pawpyseed.core.noncollinear.NCLPseudoWavefunction.wf_ptr

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