OneParticleOperator¶

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 libadcc::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)	Return a deep copy of this OneParticleOperator.
`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`(args, *kwargs)	Overloaded function.
`to_ao_basis`(args, *kwargs)	Overloaded function.
`to_ndarray`(self)	Return the operator in MOs as a full, non-sparse numpy array.

Attributes Documentation

blocks¶

blocks_nonzero¶

cartesian_transform¶

is_symmetric¶

mospaces¶

ndim¶

shape¶

size¶

Methods Documentation

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.

copy(self: libadcc.OneParticleOperator) → libadcc.OneParticleOperator ¶

Return a deep copy of this OneParticleOperator.

This can be used to conveniently add tensor corrections on top of existing OneParticleOperator objects.

has_block(self: libadcc.OneParticleOperator, arg0: str) → bool¶

is_zero_block(self: libadcc.OneParticleOperator, arg0: str) → bool¶

set_block(self: libadcc.OneParticleOperator, arg0: str, arg1: libadcc::Tensor) → None¶: Set a block of the matrix (e.g. o1o1, o1v1)

set_zero_block(*args, **kwargs)¶

Overloaded function.

set_zero_block(self: libadcc.OneParticleOperator, arg0: str) -> None

Set a block of the matrix (e.g. o1o1, o1v1) to be explicitly zero.

set_zero_block(self: libadcc.OneParticleOperator, arg0: List[str]) -> None

Set a few blocks of the matrix (e.g. o1o1, o1v1) to be explicitly zero.

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

to_ndarray(self: libadcc.OneParticleOperator) → numpy.ndarray[numpy.float64]¶: Return the operator in MOs as a full, non-sparse numpy array.