Source code for pynao.m_sv_diag
import numpy
from scipy.linalg import eigh
from pynao.m_sv_get_denmat import sv_get_denmat
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[docs]def sv_diag(sv, kvec=[0.0,0.0,0.0], spin=0, prec=64):
assert(type(prec)==int)
h = sv_get_denmat(sv, mattype='hamiltonian', kvec=kvec, spin=spin, prec=prec)
s = sv_get_denmat(sv, mattype='overlap', kvec=kvec, spin=spin, prec=prec)
return( eigh(h, s) )