`qc2.ase.qc2_ase_base_class`

This module implements the abstract base class for qc2 ase calculators.

Module Contents

Classes

BaseQc2ASECalculator

Abstract base class for all qc2 ASE calculators.

class qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator[source]

Bases: abc.ABC

Abstract base class for all qc2 ASE calculators.

property schema_format: str[source]: Returs the format attribute.

abstract save(datafile: h5py.File | str) → None[source]: Dumps qchem data to a datafile using QCSchema or FCIDump formats.

load(datafile: h5py.File | str) → qiskit_nature.second_q.formats.qcschema.QCSchema | qiskit_nature.second_q.formats.fcidump.FCIDump[source]: Loads qchem data from a QCSchema- or FCIDump-formatted datafile.

abstract get_integrals_mo_basis() → Tuple[Any, Ellipsis][source]: Calculates one- and two-body integrals in MO basis.

abstract get_integrals_ao_basis() → Tuple[Any, Ellipsis][source]: Calculates one- and two-electron integrals in AO basis.

abstract get_molecular_orbitals_coefficients() → Tuple[Any, Ellipsis][source]: Reads alpha and beta molecular orbital coefficients.

abstract get_molecular_orbitals_energies() → Tuple[Any, Ellipsis][source]: Reads alpha and beta orbital energies.

abstract get_overlap_matrix() → Tuple[Any, Ellipsis][source]

Reads overlap matrix.

Notes

Can also be evaluated on-the-fly as:

\[S = (C^{T})^{-1} \times C^{-1}\]

where, \(C\) is the matrix of mo coefficients.

instantiate_qcschema(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCSchema[source]: Creates an instance of QCSchema dataclass.

instantiate_qctopology(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCTopology[source]: Creates an instance of QCTopology dataclass.

instantiate_qcproperties(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCProperties[source]: Creates an instance of QCProperties dataclass.

instantiate_qcmodel(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCModel[source]: Creates an instance of QCModel dataclass.

instantiate_qcprovenance(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCProvenance[source]: Creates an instance of QCProvenance dataclass.

instantiate_qcwavefunction(*args, **kwargs) → qiskit_nature.second_q.formats.qcschema.QCWavefunction[source]: Creates an instance of QCProvenance dataclass.