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Check multiplicity argument passed to compilation script for HF numeric. #24

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merged 2 commits into from
Feb 17, 2024
Merged

Check multiplicity argument passed to compilation script for HF numeric. #24

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48c7361
Catch incorrect multiplicities passed when compiling numeric dataset.
gabrielasd Feb 7, 2024
c3fc8a1
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 16, 2024
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12 changes: 11 additions & 1 deletion atomdb/datasets/numeric/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,8 @@

import atomdb

from atomdb.api import MULTIPLICITIES


def load_numerical_hf_data():
"""Load data from desnity.out file into a `SpeciesTable`."""
Expand Down Expand Up @@ -97,7 +99,10 @@ def run(elem, charge, mult, nexc, dataset, datapath):
# Check arguments
if nexc != 0:
raise ValueError("Nonzero value of `nexc` is not currently supported")
# FIXME: check input multiplicity against tabulated values for isoelectronic serie
if charge < -1:
raise ValueError("The charge must be greater than or equal to -1.")
if charge == elem:
raise ValueError("The atomic number and charge cannot be the same.")

# Set up internal variables
elem = atomdb.element_symbol(elem)
Expand All @@ -108,6 +113,11 @@ 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}.")

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

Expand Down