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fix: Implement l1 and l2 exchange with CG calculation while include SOC #1

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fix: Implement l1 and l2 exchange with CG calculation while include SOC #1

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13 changes: 13 additions & 0 deletions irrepx/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -182,6 +182,19 @@ def _build_cg(target: Path, lmax: int, include_soc: bool = False):
data[f"{key}/coo_l"] = cols
data[f"{key}/entries"] = vals

# exchange l1 and l2
blocks = []
for l3 in range(abs(1 - l2), 1 + l2 + 1):
blocks.append(clebsch_gordan(l2, 1, l3) * np.sqrt(2 * l3 + 1))
cg_full = np.concatenate(blocks, axis=-1)
rows1, rows2, cols = np.nonzero(cg_full)
vals = cg_full[rows1, rows2, cols]
key = f"l1={l2},l2={1}"
data[f"{key}/coo_l1"] = rows1
data[f"{key}/coo_l2"] = rows2
data[f"{key}/coo_l"] = cols
data[f"{key}/entries"] = vals

out = target / "cg.npz"
np.savez_compressed(out, **data)
extra = " +SOC" if include_soc else ""
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