OneParticleOperator

class adcc.OneParticleOperator(spaces, is_symmetric=True)

Bases: object

Construct an OneParticleOperator object. All blocks are initialised as zero blocks.

Parameters

spaces (adcc.MoSpaces or adcc.ReferenceState or adcc.LazyMp) – MoSpaces object
is_symmetric (bool) – Is the operator symmetric?

Attributes Summary

`blocks_nonzero`	Returns a list of the non-zero block labels
`shape`	Returns the shape tuple of the OneParticleOperator
`size`	Returns the number of elements of the OneParticleOperator

Methods Summary

`block`(block)	Returns tensor of the given block.
`copy`()	Return a deep copy of the OneParticleOperator
`evaluate`()
`is_zero_block`(block)	Checks if block is explicitly marked as zero block.
`set_block`(block, tensor)	Assigns tensor to a given block.
`set_zero_block`(block)	Set a given block as zero block
`to_ao_basis`([refstate_or_coefficients])	Transforms the OneParticleOperator to the atomic orbital basis using a ReferenceState or a coefficient map.
`to_ndarray`()	Returns the OneParticleOperator as a contiguous np.ndarray instance including all blocks

Attributes Documentation

Methods Documentation

block(block): Returns tensor of the given block. Does not create a block in case it is marked as a zero block. Use __getitem__ for that purpose.

is_zero_block(block): Checks if block is explicitly marked as zero block. Returns False if the block does not exist.

to_ao_basis(refstate_or_coefficients=None): Transforms the OneParticleOperator to the atomic orbital basis using a ReferenceState or a coefficient map. If no ReferenceState or coefficient map is given, the ReferenceState used to construct the OneParticleOperator is taken instead.

to_ndarray(): Returns the OneParticleOperator as a contiguous np.ndarray instance including all blocks