qstack.reorder

Functions for reordering atomic orbitals between different conventions.

Provides:

pyscf2gpr_l1_order: indices to reorder l=1 orbitals from PySCF to GPR.

qstack.reorder.get_mrange(l)[source]

Get the m quantum number range for a given angular momentum l.

For l=1, returns pyscf order: x,y,z which is (1,-1,0). For other l, returns the standard range from -l to +l.

Parameters:

l (int) – Angular momentum quantum number.

Returns:

Magnetic quantum numbers for the given l.

Return type:

tuple or range

qstack.reorder.reorder_ao(mol, vector, src='pyscf', dest='gpr')[source]

Reorder the atomic orbitals from one convention to another.

For example, src=pyscf dest=gpr reorders p-orbitals from +1,-1,0 (pyscf convention) to -1,0,+1 (SA-GPR convention).

Parameters:

  • mol (pyscf.gto.Mole) – pyscf Mole object.

  • vector (numpy.ndarray) – Vector (nao,) or matrix (mol.nao,mol.nao) to reorder.

  • src (str) – Current convention. Defaults to ‘pyscf’.

  • dest (str) – Convention to convert to (available: ‘pyscf’, ‘gpr’, ‘orca’). Defaults to ‘gpr’.

Returns:

Reordered vector or matrix.

Return type:

numpy.ndarray

Raises:

  • NotImplementedError – If the specified convention is not implemented.

  • ValueError – If vector dimension is not 1 or 2.