scine_autocas.interfaces.qcmaquis

Module to handle qcmaquis output files.

This module implements the Qcmaquis class which evaluates entropies and mutual information from the qcmaquis hdf5 output.

Classes

Qcmaquis()

Class to handle all qcmaquis output.

class scine_autocas.interfaces.qcmaquis.Qcmaquis

Class to handle all qcmaquis output.

This class purpose is to read qcmaquis output and evaluate entropies from the provided measurements.

Attributes

hdf5_converter	(Hdf5Converter) reads the qcmaquis hdf5 output file
orbital_rdm_builder	(OrbitalRDMBuilder) evaluates the one and two orbital rdm from data provided by the hdf5 converter
s1_entropy	(np.ndarray) stores the sinlge orbital entropy
s2_entropy	(np.ndarray) stores the two orbital two orbital entropy
mutual_information	(np.ndarray) stores the mutual information
n_orbitals	(int) the number of orbitals in the active space
energy	(float) the energy of the qcmaquis calculation

__slots__ = ('hdf5_converter', 'orbital_rdm_builder', 's1_entropy', 's2_entropy', 'mutual_information', 'n_orbitals', 'energy')

__init__()

Init.

hdf5_converter: scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter

extracts one and two orbital RDM from QCMaquis results fil

orbital_rdm_builder: scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder

evaluates and stores the orbital RMDs

s1_entropy: numpy.ndarray

single orbital entrop

s2_entropy: numpy.ndarray

two orbital entrop

mutual_information: numpy.ndarray

mutual information

n_orbitals: int

number of orbitals in CA

__doc__ = 'Class to handle all qcmaquis output.\n\n    This class purpose is to read qcmaquis output and evaluate entropies from\n    the provided measurements.\n\n    Attributes\n    ----------\n    hdf5_converter : Hdf5Converter\n        reads the qcmaquis hdf5 output file\n    orbital_rdm_builder : OrbitalRDMBuilder\n        evaluates the one and two orbital rdm from data provided by the hdf5 converter\n    s1_entropy : np.ndarray\n        stores the sinlge orbital entropy\n    s2_entropy : np.ndarray\n        stores the two orbital two orbital entropy\n    mutual_information : np.ndarray\n        stores the mutual information\n    n_orbitals : int\n        the number of orbitals in the active space\n    energy : float\n        the energy of the qcmaquis calculation\n    '

__module__ = 'scine_autocas.interfaces.qcmaquis'

energy: float

DMRG energ

make_s1(one_ordm)

Evaluate single orbital entropy from one orbital RDM.

Parameters

one_ordmnp.ndarray

one orbital RDM

Returns

s1np.ndarray

single orbital entropy

Raises

AttributeError

if hdf5_converter has not read the output yet

rtype

ndarray ..

make_s2(two_ordm)

Evaluate two orbital entropy from two orbital RDM.

Parameters

two_ordmnp.ndarray

two orbital RDM

Returns

s2np.ndarray

two orbital entropy

Raises

AttributeError

if hdf5_converter has not read the output yet

rtype

ndarray ..

make_mutual_information()

Evaluate the mutual information.

Returns

mutual_informationnp.ndarray

mutual information

Raises

AttributeError

if s1 and s2 entropies are not evaluated

rtype

ndarray ..

make_diagnostics()

Generate orbital RDMs from QCMaquis output file and evaluate entropies.

Raises

AttributeError

if hdf5 converter has not read the output yet

read_hdf5(file_name)

Read the hdf5 ouput file from qcmaquis.

Parameters

file_namestr

path to the qcmaquis hdf5 output file

Modules

scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset	Module to related objects.
scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils	Module to read and store qcmaquis measurements
scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder	Module to provide functionalities to evaluate RDMs from qcmaquis calculations.