mindchemistry.e3.o3.change_basis_real_to_complex

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mindchemistry.e3.o3.change_basis_real_to_complex(l, dtype=float32)[source]

Convert a real basis of spherical harmonics in term of complex.

Parameters

  • l (int) – degree of spherical harmonics.

  • dtype (dtype) – {float32, float64} data type of the real basis. Default: float32.

Returns

Tensor, the complex basis with dtype complex64 for dtype = float32 and complex128 for dtype = float64.

Supported Platforms:

Ascend

Examples

>>> from mindchemistry.e3.o3 import change_basis_real_to_complex
>>> m = change_basis_real_to_complex(1)
>>> print(m)
[[-0.70710677+0.j          0.        +0.j          0.        -0.70710677j]
 [ 0.        +0.j          0.        -1.j          0.        +0.j        ]
 [-0.70710677+0.j          0.        +0.j          0.        +0.70710677j]]