quemb.molbe.solverΒΆ

Functions

be_func(pot, Fobjs, Nocc, solver, enuc, ...)

Perform bootstrap embedding calculations for each fragment.

be_func_u(pot, Fobjs, solver, enuc[, ...])

Perform bootstrap embedding calculations for each fragment with UCCSD.

solve_block2(mf, nocc, frag_scratch, ...)

DMRG fragment solver using the pyscf.dmrgscf wrapper.

solve_ccsd(mf[, frozen, mo_coeff, relax, ...])

Solve the CCSD (Coupled Cluster with Single and Double excitations) equations.

solve_error(Fobjs, Nocc[, only_chem])

Compute the error for self-consistent fragment density matrix matching.

solve_mp2(mf[, frozen, mo_coeff, mo_occ, ...])

Perform an MP2 (2nd order Moller-Plesset perturbation theory) calculation.

solve_uccsd(mf, eris_inp[, frozen, relax, ...])

Solve the U-CCSD (Unrestricted Coupled Cluster with Single and Double excitations) equations.

Classes

DMRG_ArgsUser([norb, nelec, startM, maxM, ...])

SHCI_ArgsUser([hci_pt, hci_cutoff, ...])

UserSolverArgs()