pyblock3.hamiltonian

Quantum chemistry/general Hamiltonian object. For construction of MPS/MPO.

class pyblock3.hamiltonian.Hamiltonian(fcidump, flat=False)

Bases: object

Quantum chemistry/general Hamiltonian. For construction of MPS/MPO

Attributes:

basislist(BondInfo): BondInfo in each site
orb_symlist(int): Point group symmetry for each site
n_sitesint: Number of sites
n_symsint: Number of Point group symmetries
fcidumpFCIDUMP: one-electron and two-electron file
vacuumSZ: vacuum state
targetSZ: target state

build_ancilla_mpo(mpo, left=False)

build_ancilla_mps(target=None)

build_complex_mps(bond_dim, target=None, occ=None, bias=1)

build_complex_qc_mpo(cutoff=1e-12, max_bond_dim=-1)

build_identity_mpo()

build_mpo(gen, cutoff=1e-12, max_bond_dim=-1, const=0)

build_mps(bond_dim, target=None, occ=None, bias=1, dtype=<class 'float'>)

build_qc_mpo()

build_site_mpo(op, k=-1)

get_site_ops(m, op_names, cutoff=1e-20): Get dict for matrix representation of site operators in mat (used for SparseSymbolicTensor.ops)

pyblock3.fcidump

One-body/two-body integral object.

class pyblock3.fcidump.FCIDUMP(pg='c1', n_sites=0, n_elec=0, twos=0, ipg=0, uhf=False, h1e=None, g2e=None, orb_sym=None, const_e=0, mu=0, general=False)

Bases: object

build(gen)

parallelize(mpi=True)

read(filename)

Read FCI options and integrals from FCIDUMP file.

Args:: filename : str

t(s, i, j)

v(sij, skl, i, j, k, l)

write(filename, tol=1e-13)

Write FCI options and integrals to FCIDUMP file.

Args:: filename : str tol : threshold for terms written into file

pyblock3.fcidump.parallelize_g2e(n_sites, mrank, msize, g2e)

pyblock3.fcidump.parallelize_h1e(n_sites, mrank, msize, h1e)