quemb.kbe.pfrag.Frags.sd

Frags.sd(lao, lmo, nocc, frag_type='autogen', cell=None, kpts=None, kmesh=None, h1=None)

Perform Schmidt decomposition for the fragment.

Parameters:

• lao (ndarray) – Orthogonalized AOs

• lmo (ndarray) – Local molecular orbital coefficients.

• nocc (int) – Number of occupied orbitals.

• cell (Cell) – PySCF pbc.gto.cell.Cell object defining the unit cell and lattice vectors.

• kpts (list of list of float) – k-points in the reciprocal space for periodic computations

• kmesh (list of int) – Number of k-points in each lattice vector direction