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.

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

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

  1. 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.

  1. to_ao_basis(self: libadcc.OneParticleOperator, arg0: libadcc::ReferenceState) -> tuple

  2. 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.