OneParticleOperator¶
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class
libadcc.
OneParticleOperator
¶ Bases:
pybind11_builtins.pybind11_object
Class representing a one-particle operator. Also used for one-particle (transition) density matrices. Python binding to
adcc::OneParticleOperator
.Attributes Summary
blocks
blocks_nonzero
cartesian_transform
is_symmetric
mospaces
ndim
shape
size
Methods Summary
block
(self, arg0)Obtain a non-zero block from the matrix (e.g. copy
(self)has_block
(self, arg0)is_zero_block
(self, arg0)set_block
(self, arg0, arg1)Set a block of the matrix (e.g. set_zero_block
(self, arg0)Set a block of the matrix (e.g. to_ao_basis
(*args, **kwargs)Overloaded function. to_ndarray
(self)Return the operator in MOs as a full, non-sparse numpy array. Attributes Documentation
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blocks
¶
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blocks_nonzero
¶
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cartesian_transform
¶
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is_symmetric
¶
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mospaces
¶
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ndim
¶
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shape
¶
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size
¶
Methods Documentation
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block
(self: libadcc.OneParticleOperator, arg0: str) → libadcc.Tensor¶ Obtain a non-zero block from the matrix (e.g. o1o1, o1v1). If the block is a zero block, the function throws an ArgumentError.
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copy
(self: libadcc.OneParticleOperator) → libadcc.OneParticleOperator¶
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has_block
(self: libadcc.OneParticleOperator, arg0: str) → bool¶
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is_zero_block
(self: libadcc.OneParticleOperator, arg0: str) → bool¶
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set_block
(self: libadcc.OneParticleOperator, arg0: str, arg1: libadcc.Tensor) → None¶ Set a block of the matrix (e.g. o1o1, o1v1)
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set_zero_block
(self: libadcc.OneParticleOperator, arg0: str) → None¶ Set a block of the matrix (e.g. o1o1, o1v1) to be explicitly zero.
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to_ao_basis
(*args, **kwargs)¶ Overloaded function.
- to_ao_basis(self: libadcc.OneParticleOperator, arg0: libadcc.ReferenceState) -> tuple
- to_ao_basis(self: libadcc.OneParticleOperator, arg0: dict) -> tuple
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to_ndarray
(self: libadcc.OneParticleOperator) → numpy.ndarray[float64]¶ Return the operator in MOs as a full, non-sparse numpy array.
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