quemb.molbe.pfrag.Frags.__init__

Frags.__init__(fsites, ifrag, edge=None, center=None, edge_idx=None, center_idx=None, efac=None, eri_file='eri_file.h5', centerf_idx=None, unrestricted=False)

Constructor function for Frags class.

Parameters:

  • fsites (list) – list of AOs in the fragment (i.e. BE.fsites[i] or fragpart.fsites[i])

  • ifrag (int) – fragment index (∈ [0, BE.Nfrag])

  • edge (list, optional) – list of lists of edge site AOs for each atom in the fragment, by default None

  • center (list, optional) – list of fragment indices where edge site AOs are center site, by default None

  • edge_idx (list, optional) – list of lists of indices for edge site AOs within the fragment, by default None

  • center_idx (list, optional) – list of lists of indices within the fragment specified in center that points to the edge site AOs , by default None

  • efac (list, optional) – weight used for energy contributions, by default None

  • eri_file (str, optional) – two-electron integrals stored as h5py file, by default ‘eri_file.h5’

  • centerf_idx (list, optional) – indices of the center site atoms in the fragment, by default None

  • unrestricted (bool, optional) – unrestricted calculation, by default False