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Dev/fix pyscf #229

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dad4be2
Fix pyscf interface.
hzhangxyz Apr 3, 2026
a09bb3f
Use N2.
hzhangxyz Apr 3, 2026
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33 changes: 24 additions & 9 deletions qmp/models/pyscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -124,9 +124,14 @@ def __init__(self, args: ModelConfig) -> None:
eri_full = _restore_eri(numpy.asarray(args.eri, dtype=numpy.float64), n_orbit)
energy_2: torch.Tensor = torch.as_tensor(eri_full, dtype=torch.float64)

# Apply the same permutation used in fcidump.py to convert from
# chemist's (ij|kl) notation to the form expected by OpenFermion.
energy_2 = energy_2.permute(0, 2, 3, 1).contiguous() / 2
# PySCF eri[i,j,k,l] = (ij|kl) in chemist notation
# Following fcidump.py approach:
# 1. Permute to (i,k,l,j) indexing and divide by 2
# 2. Assign to spin-orbital blocks: aaaa, abba, baab, bbbb
# (NO abab/baba blocks - only abba/baab for opposite-spin interactions)

# Permute: energy_2[i,k,l,j] = eri[i,j,k,l] = (ij|kl)
energy_2_permuted = energy_2.permute(0, 2, 3, 1).contiguous() / 2

# -- Build spin-orbital integrals -----------------------------------------
energy_1_b: torch.Tensor = torch.zeros([n_orbit * 2, n_orbit * 2], dtype=torch.float64)
Expand All @@ -135,15 +140,23 @@ def __init__(self, args: ModelConfig) -> None:
)
energy_1_b[0::2, 0::2] = energy_1
energy_1_b[1::2, 1::2] = energy_1
energy_2_b[0::2, 0::2, 0::2, 0::2] = energy_2
energy_2_b[0::2, 1::2, 1::2, 0::2] = energy_2
energy_2_b[1::2, 0::2, 0::2, 1::2] = energy_2
energy_2_b[1::2, 1::2, 1::2, 1::2] = energy_2

# aaaa block: V[2i, 2j, 2k, 2l]
energy_2_b[0::2, 0::2, 0::2, 0::2] = energy_2_permuted

# abba block: V[2i, 2j+1, 2k+1, 2l]
energy_2_b[0::2, 1::2, 1::2, 0::2] = energy_2_permuted

# baab block: V[2i+1, 2j, 2k, 2l+1]
energy_2_b[1::2, 0::2, 0::2, 1::2] = energy_2_permuted

# bbbb block: V[2i+1, 2j+1, 2k+1, 2l+1]
energy_2_b[1::2, 1::2, 1::2, 1::2] = energy_2_permuted

# -- Convert to FermionOperator via OpenFermion ---------------------------
logging.info("Converting integrals to internal Hamiltonian representation")
interaction_operator: openfermion.InteractionOperator = openfermion.InteractionOperator(
args.nuclear_repulsion, energy_1_b.numpy(), energy_2_b.numpy()
0.0, energy_1_b.numpy(), energy_2_b.numpy()
) # type: ignore[no-untyped-call]
fermion_operator: openfermion.FermionOperator = openfermion.get_fermion_operator(interaction_operator) # type: ignore[no-untyped-call]
openfermion_hamiltonian_dict = {
Expand All @@ -156,12 +169,14 @@ def __init__(self, args: ModelConfig) -> None:
self.n_qubits: int = n_orbit * 2
self.n_electrons: int = n_electron
self.n_spins: int = n_spin
self.nuclear_repulsion: float = args.nuclear_repulsion
self.ref_energy: float = args.ref_energy
logging.info(
"Identified %d qubits, %d electrons, spin=%d, ref_energy=%.10f",
"Identified %d qubits, %d electrons, spin=%d, nuclear_repulsion=%.10f, ref_energy=%.10f",
self.n_qubits,
self.n_electrons,
self.n_spins,
self.nuclear_repulsion,
self.ref_energy,
)

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