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

Public Member Functions

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

Public Attributes

 kws
 
 kpts
 
 wf_ptr
 

Detailed Description

Class for storing 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.wavefunction.PseudoWavefunction.__init__ (   self,
  filename = "WAVECAR",
  vr = "vasprun.xml" 
)

Member Function Documentation

def pawpyseed.core.wavefunction.PseudoWavefunction.pseudoprojection (   self,
  band_num,
  basis 
)
Computes <psibt_n1k|psit_n2k> for all n1 and k
and a given n2, where psibt are basis structures
pseudowavefunctions and psit are self pseudowavefunctions

Arguments:
    band_num (int): n2 (see description)
    basis (Pseudowavefunction): pseudowavefunctions onto whose bands
the band of self is projected

Member Data Documentation

pawpyseed.core.wavefunction.PseudoWavefunction.kpts
pawpyseed.core.wavefunction.PseudoWavefunction.kws
pawpyseed.core.wavefunction.PseudoWavefunction.wf_ptr

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