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 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

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
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(self: libadcc.OneParticleOperator, arg0: str) → None

Set a block 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[float64]

Return the operator in MOs as a full, non-sparse numpy array.