pawpyseed.core.noncollinear.NCLPseudoWavefunction Class Reference

Inheritance diagram for pawpyseed.core.noncollinear.NCLPseudoWavefunction:

Collaboration diagram for pawpyseed.core.noncollinear.NCLPseudoWavefunction:

Public Member Functions
def	__init__ (self, filename="WAVECAR", vr="vasprun.xml")
Public Member Functions inherited from pawpyseed.core.wavefunction.PseudoWavefunction
def	__init__ (self, filename="WAVECAR", vr="vasprun.xml")
def	pseudoprojection (self, band_num, basis)

Public Attributes
	kws
	kpts
	wf_ptr
Public Attributes inherited from pawpyseed.core.wavefunction.PseudoWavefunction
	kws
	kpts
	wf_ptr
	ncl

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

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

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