Python symmetrize示例

示例#1

 def trans(c):
     if c.shape[1] == 0:
         return c
     else:
         csc = reduce(numpy.dot, (c.T, ovlp, mo_coeff))
         fock = numpy.dot(csc * mo_energy, csc.T)
         e, u = scipy.linalg.eigh(fock)
         return dmet_cas.symmetrize(mol, e, numpy.dot(c, u), ovlp, log)

示例#2

文件： avas.py 项目： chrinide/pyscf

 def trans(c):
     if c.shape[1] == 0:
         return c
     else:
         csc = reduce(numpy.dot, (c.T, ovlp, mo_coeff))
         fock = numpy.dot(csc*mo_energy, csc.T)
         e, u = scipy.linalg.eigh(fock)
         return dmet_cas.symmetrize(mol, e, numpy.dot(c, u), ovlp, log)