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Check for the multiplicity for cations or neutral atoms and anions #32

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Check for the multiplicity for cations or neutral atoms and anions #32

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Check for the multiplicity for cations or neutral atoms and anions we…
Aditish51 Mar 8, 2024
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 8, 2024
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24 changes: 20 additions & 4 deletions atomdb/datasets/numeric/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -123,10 +123,26 @@ def run(elem, charge, mult, nexc, dataset, datapath):
n_dn = (nelec - nspin) // 2
basis = None

# Check that the input multiplicity corresponds to the most stable electronic configuration.
# For charged species take the multiplicity from the neutral isoelectronic species.
if mult != MULTIPLICITIES[nelec]:
raise ValueError(f"Multiplicity {mult} not available for {elem} with charge = {charge}.")
if charge >= 0:
z = str(natom).zfill(3)
ne = str(nelec).zfill(3)
with h5.File(
os.path.join(os.path.dirname(__file__), "raw/database_beta_1.3.0.h5"), "r"
) as f:
mults = np.array(list(f[z][ne]["Multi"][...]), dtype=int)
energy = f[z][ne]["Energy"][...]
index_sorting = sorted(list(range(len(energy))), key=lambda k: energy[k])
mults = list(mults[index_sorting])
energy = list(energy[index_sorting])

if not mult == mults[0]:
raise ValueError(f"{elem} with {charge} and multiplicity {mult} not available.")
energy = energy[0]
else: # For anions
if mult != MULTIPLICITIES[nelec]:
raise ValueError(
f"Multiplicity {mult} not available for {elem} with charge = {charge}."
)

species_table = load_numerical_hf_data()
data = species_table[(natom, nelec)]
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