quemb.kbe.fragment.fragpart

class quemb.kbe.fragment.fragpart(natom=0, frag_type='autogen', unitcell=1, gamma_2d=False, gamma_1d=False, interlayer=False, long_bond=False, perpend_dist=4.0, perpend_dist_tol=0.001, nx=False, ny=False, nz=False, kpt=None, iao_valence_basis=None, be_type='be2', mol=None, frozen_core=False, self_match=False, allcen=True)

Methods

__init__([natom, frag_type, unitcell, ...])	Fragment/partitioning definition
polychain(mol[, frozen_core, unitcell])	Hard coded fragmentation for polymer chains.