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test complex one-body tensor for DF Hamiltonian #22

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Sep 21, 2023
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test complex one-body tensor for DF Hamiltonian #22

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3 changes: 1 addition & 2 deletions tests/hamiltonians/double_factorized_hamiltonian_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -27,8 +27,7 @@ def test_double_factorized_hamiltonian(z_representation: bool):

# generate random Hamiltonian
dim = ffsim.dim(norb, nelec)
# TODO test with complex one-body tensor
one_body_tensor = np.real(ffsim.random.random_hermitian(norb, seed=2474))
one_body_tensor = ffsim.random.random_hermitian(norb, seed=2474)
two_body_tensor = ffsim.random.random_two_body_tensor_real(norb, seed=7054)
mol_hamiltonian = ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor)
hamiltonian = ffsim.linear_operator(
Expand Down
38 changes: 10 additions & 28 deletions tests/trotter/qdrift_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@
from pyscf import ao2mo, gto, mcscf, scf

import ffsim
from ffsim.contract.hamiltonian import hamiltonian_trace
from ffsim.trotter.qdrift import (
one_body_square_decomposition,
spectral_norm_diag_coulomb,
Expand Down Expand Up @@ -264,16 +263,12 @@ def test_simulate_qdrift_double_factorized_h_chain(
two_body_tensor = ao2mo.restore(1, mc.get_h2cas(), mc.ncas)
norb, _ = one_body_tensor.shape
nelec = mol.nelec
hamiltonian = ffsim.contract.hamiltonian_linop(
one_body_tensor=one_body_tensor,
two_body_tensor=two_body_tensor,
norb=norb,
nelec=nelec,
)
mol_hamiltonian = ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor)
hamiltonian = ffsim.linear_operator(mol_hamiltonian, norb=norb, nelec=nelec)

# perform double factorization
df_hamiltonian = ffsim.double_factorized_hamiltonian(
ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor),
mol_hamiltonian,
z_representation=z_representation,
)

Expand All @@ -288,12 +283,7 @@ def test_simulate_qdrift_double_factorized_h_chain(
exact_state = scipy.sparse.linalg.expm_multiply(
-1j * time * hamiltonian,
initial_state,
traceA=hamiltonian_trace(
norb=norb,
nelec=nelec,
one_body_tensor=one_body_tensor,
two_body_tensor=two_body_tensor,
),
traceA=ffsim.trace(mol_hamiltonian, norb=norb, nelec=nelec),
)

# make sure time is not too small
Expand Down Expand Up @@ -364,21 +354,18 @@ def test_simulate_qdrift_double_factorized_random(
):
rng = np.random.default_rng(2030)
# generate random Hamiltonian
# TODO test with complex one-body tensor after fixing get_hamiltonian_linop
# TODO test with complex one-body tensor fails due to the following issue
# https://github.com/qiskit-community/ffsim/issues/14
one_body_tensor = ffsim.random.random_real_symmetric_matrix(norb, seed=rng)
two_body_tensor = ffsim.random.random_two_body_tensor_real(
norb, rank=norb, seed=rng
)
hamiltonian = ffsim.contract.hamiltonian_linop(
one_body_tensor=one_body_tensor,
two_body_tensor=two_body_tensor,
norb=norb,
nelec=nelec,
)
mol_hamiltonian = ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor)
hamiltonian = ffsim.linear_operator(mol_hamiltonian, norb=norb, nelec=nelec)

# perform double factorization
df_hamiltonian = ffsim.double_factorized_hamiltonian(
ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor),
mol_hamiltonian,
optimize=optimize,
z_representation=z_representation,
)
Expand All @@ -394,12 +381,7 @@ def test_simulate_qdrift_double_factorized_random(
exact_state = scipy.sparse.linalg.expm_multiply(
-1j * time * hamiltonian,
initial_state,
traceA=hamiltonian_trace(
norb=norb,
nelec=nelec,
one_body_tensor=one_body_tensor,
two_body_tensor=two_body_tensor,
),
traceA=ffsim.trace(mol_hamiltonian, norb=norb, nelec=nelec),
)

# make sure time is not too small
Expand Down
3 changes: 2 additions & 1 deletion tests/trotter/trotter_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,8 @@ def test_simulate_trotter_double_factorized_random(
):
# generate random Hamiltonian
dim = ffsim.dim(norb, nelec)
# TODO test with complex one-body tensor after fixing get_hamiltonian_linop
# TODO test with complex one-body tensor fails due to the following issue
# https://github.com/qiskit-community/ffsim/issues/14
one_body_tensor = np.real(ffsim.random.random_hermitian(norb, seed=2474))
two_body_tensor = ffsim.random.random_two_body_tensor_real(norb, seed=7054)
mol_hamiltonian = ffsim.MolecularHamiltonian(one_body_tensor, two_body_tensor)
Expand Down