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[WIP] Add cusp correction based on atomic orbitals #4901

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[WIP] Add cusp correction based on atomic orbitals #4901

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930ba5d
Add atomic-orbital based cusp correction
markdewing Jan 13, 2024
24556d1
Add comment
markdewing Jan 13, 2024
d759aab
Add script for computing cusp parameters
markdewing Jan 16, 2024
60c644a
Correct all the s-type orbitals
markdewing Jan 22, 2024
e0cda53
Fix bugs
markdewing Jan 29, 2024
6e917d2
Add adaptive rc
markdewing Jan 29, 2024
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Correct all the s-type orbitals 
n is a label, not a quantum number
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@markdewing
markdewing committed Jan 22, 2024
commit 60c644a2ded636ca353975e405b112a48b64ea08
2 changes: 1 addition & 1 deletion utils/compute_cusp_correction.py
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Expand Up @@ -181,7 +181,7 @@ def find_s_orbitals(fname):
bas_group = atbs["basisGroup" + str(ig)]
l = bas_group["l"][0]
n = bas_group["n"][0]
if l == 0 and n in [0, 1]:
if l == 0:
print(" ", ig, n, l)
s_orbs.append((ib, elem, ig, n, l))

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