quemb.molbe.scanner

Functions

be_frag_ref_data(mol[, energy_args])	Build reference-geometry data needed by force embedding energy functions.
be_ref_data(mol[, energy_args])	Build reference-geometry data needed by BE energy functions.
energy_be(mol[, energy_args, fd_info])	Compute the BEn total energy
energy_be_frag(mol[, energy_args, fd_info])	Compute the BEn fragment energy
energy_hf(mol[, energy_args, fd_info])	Compute the restricted Hartree-Fock total energy

Classes

Energy(mol, energy_func[, displacement, ...])	PySCF-style wrapper for a custom molecular energy function.
FDinfo([kind, atom_idx, axis_idx, ...])	Container for finite difference metadata.