pyscfad.scf.diis.CDIIS.update#

CDIIS.update(s, d, f, *args, **kwargs)[source]#

Extrapolate vector

  • If xerr the error vector is given, this function will push the target

vector and error vector in the DIIS subspace, and use the error vector to extrapolate the vector and return the extrapolated vector. * If xerr is None, this function will take the difference between the current given vector and the last given vector as the error vector to extrapolate the vector.