PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Public Member Functions | |
def | __init__ (self, filename="WAVECAR", vr="vasprun.xml") |
Public Attributes | |
kws | |
kpts | |
wf_ptr | |
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
def pawpyseed.core.noncollinear.NCLPseudoWavefunction.__init__ | ( | self, | |
filename = "WAVECAR" , |
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vr = "vasprun.xml" |
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) |
pawpyseed.core.noncollinear.NCLPseudoWavefunction.kpts |
pawpyseed.core.noncollinear.NCLPseudoWavefunction.kws |
pawpyseed.core.noncollinear.NCLPseudoWavefunction.wf_ptr |