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Improve reliability and tests for map_particle_hole_dm_to_one_pdm #1241

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Improve reliability and tests for map_particle_hole_dm_to_one_pdm #1241

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2e6058d
🧪 Improve reliability and tests for map_particle_hole_dm_to_one_pdm
mhucka Mar 27, 2026
c12fd91
Merge branch 'main' into improve-rdm-mapping-tests-17490794947821494422
mhucka Mar 27, 2026
cbb47dc
Update src/openfermion/utils/rdm_mapping_functions.py
mhucka Mar 27, 2026
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2 changes: 2 additions & 0 deletions src/openfermion/utils/rdm_mapping_functions.py
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Expand Up @@ -202,4 +202,6 @@ def map_particle_hole_dm_to_one_pdm(phdm, num_particles, num_basis_functions):
Returns:
opdm (numpy.ndarray): the 1-RDM transformed from a 1-RDM.
"""
if num_particles > num_basis_functions:
raise ValueError('Number of particles cannot exceed number of basis functions.')
return numpy.einsum('prrq', phdm) / (num_basis_functions - num_particles + 1)
8 changes: 8 additions & 0 deletions src/openfermion/utils/rdm_mapping_functions_test.py
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Expand Up @@ -171,6 +171,14 @@ def test_phdm_conversions_h2_631g(self):
test_tpdm = map_particle_hole_dm_to_two_pdm(true_phdm, molecule.fci_one_rdm)
assert numpy.allclose(test_tpdm, molecule.fci_two_rdm)

def test_map_particle_hole_dm_to_one_pdm_edge_cases(self):
# Trigger division by zero
phdm = numpy.zeros((2, 2, 2, 2))
num_particles = 3
num_basis_functions = 2
with self.assertRaises(ValueError):
map_particle_hole_dm_to_one_pdm(phdm, num_particles, num_basis_functions)

def test_phdm_conversions_h2_sto3g(self):
filename = "H2_sto-3g_singlet_1.4.hdf5"
molecule = MolecularData(filename=os.path.join(DATA_DIRECTORY, filename))
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