pawpyseed.core.wavefunction.PseudoWavefunction Class Reference

Inheritance diagram for pawpyseed.core.wavefunction.PseudoWavefunction:

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

Public Attributes
	kws
	kpts
	wf_ptr
	ncl

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.ncl

pawpyseed.core.wavefunction.PseudoWavefunction.wf_ptr

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

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