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") |
def | pseudoprojection (self, band_num, basis) |
Public Attributes | |
kws | |
kpts | |
wf_ptr | |
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
def pawpyseed.core.wavefunction.PseudoWavefunction.__init__ | ( | self, | |
filename = "WAVECAR" , |
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vr = "vasprun.xml" |
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) |
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
pawpyseed.core.wavefunction.PseudoWavefunction.kpts |
pawpyseed.core.wavefunction.PseudoWavefunction.kws |
pawpyseed.core.wavefunction.PseudoWavefunction.wf_ptr |