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Update documentation for test_transform_consistent_with_wf #501

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Merged
lkwagner merged 2 commits into from
Mar 22, 2026
Merged

Update documentation for test_transform_consistent_with_wf #501

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0ea60cb
Add docstring,comments and helpful print statement to test_transform_…
mtnel24 Mar 21, 2026
4fb52eb
Reduce number of configurations to one so test can run faster
mtnel24 Mar 21, 2026
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9 changes: 5 additions & 4 deletions tests/unit/test_evaluate_gradients_threaded.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@


def test_transform_consistent_with_wf(H2_casci):
"""Test that evaluate_gradient_threaded works when given states with different numbers of determinants"""
from pyqmc.method.ensemble_optimization_wfbywf import StochasticReconfigurationWfbyWf
from pyqmc.method.ensemble_optimization_threaded import evaluate_gradients_threaded
mol, mf, mc = H2_casci
Expand All @@ -14,10 +15,9 @@ def test_transform_consistent_with_wf(H2_casci):

energy = pyq.EnergyAccumulator(mol)
sr_accumulator = []
tol = 1e-20
tol = 1e-20 # With tol = 1e-20 state 0 has 4 determinants whereas state 1 will have 3
wfs = []
for i in range(2):

wf, to_opt = pyq.generate_slater(mol, mf, mc=mcs[i], optimize_determinants=True, tol = tol)
wfs.append(wf)
sr_accumulator.append(
Expand All @@ -30,12 +30,13 @@ def test_transform_consistent_with_wf(H2_casci):
)
]
)

configs = pyq.initial_guess(mol, 100)
configs = pyq.initial_guess(mol, 1)
configs_ensemble = [
[[copy.deepcopy(configs) for _ in range(2)] for _ in range(len(sr_accumulator[wfi]))]
for wfi in range(2)
]
for i,wf in enumerate(wfs):
print(f"For wf{i} {len(wf.parameters['det_coeff']) = }")
with ProcessPoolExecutor() as executor:
_, data_unweighted, configs = pyqmc.method.sample_many.sample_overlap(
wfs,
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