scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder

Module to provide functionalities to evaluate RDMs from qcmaquis calculations.

This module implements a class to build orbital RDM from qcmaquis output.

Classes

OrbitalRDMBuilder()

Calculate one and two orbital reduced density matrices from qcmaquis output.

class scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder

Calculate one and two orbital reduced density matrices from qcmaquis output.

The orbital rdms are build in their completeness, hence the one orbital rdm is a tensor with the dimensions of (n_orbitals x 4) and the two orbital rdm a tensor with the dimensions of (n_orbitals x n_orbitals x 16 x 16).

Attributes

one_rdm	(np.ndarray) stores the one orbital rdm
two_rdm	(np.ndarray) stores the two orbital rdm

__slots__ = ('one_ordm', 'two_ordm')

__init__()

Init.

one_ordm: numpy.ndarray

stores the one orbital rdm

two_ordm: numpy.ndarray

stroes the two orbital rdm

_check_hdf5_converter(hdf5_converter)

__doc__ = 'Calculate one and two orbital reduced density matrices from qcmaquis output.\n\n    The orbital rdms are build in their completeness, hence the one orbital rdm is\n    a tensor with the dimensions of (n_orbitals x 4) and the two orbital rdm a tensor\n    with the dimensions of (n_orbitals x n_orbitals x 16 x 16).\n\n    Attributes\n    ----------\n    one_rdm : np.ndarray\n        stores the one orbital rdm\n    two_rdm : np.ndarray\n        stores the two orbital rdm\n    '

__module__ = 'scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder'

make_one_ordm(hdf5_converter)

Evaluate one orbital RDM from qcmaquis measurements.

Parameters

hdf5_converterHdf5Converter

contains all measurements

make_two_ordm(hdf5_converter)

Evaluate two orbital RDM from qcmaquis measurements.

Parameters

hdf5_converterHdf5Converter

contains all measurements