FDE-Man allows the user to perform the embedding calculation by importing the embedding potential in its atomic-orbital matrix representation. Consequently, all the specifications needed to construct the embedding potential are no longer required. Additionally, the single-fragment mode is turned on when only one molecule is given in the MOLECULE section.
Note: This functionality is constructed as a separate module, only the import_rhoA and print_props=1 options can be used with the single-fragment mode.
One can also use the single-fragment mode to obtain Mulliken and ChElPG charges from a density matrix. In order to do that, one needs to import the density of fragment A, and set charges to one of the options below. Importing the density matrix of fragment A is done as described previously.