quemb.molbe.misc

Functions

be2fcidump(be_obj, fcidump_prefix, basis)	Construct FCIDUMP file for each fragment in a given BE object Assumes molecular, restricted BE calculation
be2puffin(xyzfile, basis[, hcore, ...])	Front-facing API bridge tailored for SCINE Puffin
libint2pyscf(xyzfile, hcore, basis[, ...])	Build a pyscf Mole and RHF/UHF object using the given xyz file and core Hamiltonian (in libint standard format) c.f.
print_energy_cumulant(ecorr, e_V_Kapprox, ...)
print_energy_noncumulant(be_tot, e1, ec, e2, ...)
ube2fcidump(be_obj, fcidump_prefix, basis)	Construct FCIDUMP file for each fragment in a given BE object Assumes molecular, restricted BE calculation