pyblock3.hamiltonian¶
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)¶