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add psi4 to orbital ordering styles #147

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add psi4 to orbital ordering styles #147

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6 changes: 5 additions & 1 deletion qstack/reorder.py
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Original file line number Diff line number Diff line change
Expand Up @@ -68,6 +68,10 @@ def __getitem__(self, l):
'gpr': MagneticOrder(
l_checker=lambda _: False,
),
'psi4': MagneticOrder(
l_checker=lambda l: l>0,
m_generator=_orca_get_m,
),
'orca': MagneticOrder(
l_checker=lambda l: l>0,
m_generator=_orca_get_m,
Expand Down Expand Up @@ -186,7 +190,7 @@ def reorder_ao(mol, vector, src='pyscf', dest='gpr'):
If None, returns the indices to reorder and sign multipliers for an 1D vector
to use as `x = x[idx]*sign`.
src (str): Current convention. Defaults to 'pyscf'.
dest (str): Convention to convert to (available: 'pyscf', 'gpr', 'orca', 'gaussian', 'turbomole'). Defaults to 'gpr'.
dest (str): Convention to convert to (available: 'pyscf', 'gpr', 'orca', 'gaussian', 'turbomole', 'psi4'). Defaults to 'gpr'.

Returns:
numpy.ndarray: Reordered vector or matrix, or tuple of (idx (numpy.ndarray), sign (numpy.ndarray)) if vector is None.
Expand Down
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