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support fake proj basis for shell section
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deepks/utils.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -52,7 +52,8 @@ def get_shell_sec(basis):
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basis = load_basis(basis)
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shell_sec = []
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for l, c0, *cr in basis:
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shell_sec.extend([2*l+1] * (len(c0)-1))
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nb = c0 if isinstance(c0, int) else (len(c0)-1)
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shell_sec.extend([2*l+1] * nb)
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return shell_sec
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