Qiskit Nature PySCF 0.4.0

New Features

• The PySCFGroundStateSolver now also computes the magnetization ($S^z$) and total angular momentum ($S^2$) values for all computes roots. In doing so, it properly takes the alpha-beta overlap matrix from the qiskit_nature.second_q.properties.AngularMomentum.overlap property into account. When this overlap is non-unitary, the spin-contamination within the active subspace is computed correctly. For more details, see also:

  • qiskit-community/qiskit-nature#1273
  • qiskit-community/qiskit-nature#1275
  • qiskit-community/qiskit-nature#1291
  • qiskit-community/qiskit-nature#1292

• Added support for Python 3.12.

Qiskit Nature PySCF 0.3.0

0.3.0

Prelude

The use of the deprecated qiskit.algorithms module has been replaced by the new [qiskit-algorithms](https://github.com/qiskit community/qiskit-algorithms/) package which provide a drop-in replacement in the form of the qiskit_algorithms module.

New Features

• Support was added for FCISolver instances which have their nroots attribute set to a value higher than 1, indicating that they also compute excited states.

Upgrade Notes

• Support for running with Python 3.7 has been removed. You now need to use Python 3.8 as the minimum version.

Bug Fixes

• The ElectronicDensity object that was returned as part of the ElectronicStructureResult from the PySCFGroundStateSolver was faultily storing restricted-spin information within the alpha-spin register even though the object is documented as storing unrestricted spin-data. This has been fixed and the ElectronicDensity object is now guaranteed to store unrestricted-spin information. If a restricted-spin density is required it may be obtained from the trace_spin() method.

Qiskit Nature PySCF 0.2.0

Qiskit Nature PySCF 0.2.0

New Features

• Adds the PySCFGroundStateSolver to provide simpler means for testing and debugging classical computational workflows in Qiskit Nature. Below is an example of how to use it:

from pyscf import fci

from qiskit_nature.second_q.drivers import MethodType, PySCFDriver
from qiskit_nature.second_q.transformers import ActiveSpaceTransformer

from qiskit_nature_pyscf import PySCFGroundStateSolver

driver = PySCFDriver(
    atom="O 0.0 0.0 0.0; O 0.0 0.0 1.5",
    basis="sto3g",
    spin=2,
    method=MethodType.UHF,
)
problem = driver.run()

transformer = ActiveSpaceTransformer(4, 4)

problem = transformer.transform(problem)

solver = PySCFGroundStateSolver(fci.direct_uhf.FCI())

result = solver.solve(problem)
print(result)

• Added support for running with Python 3.11.

Bug Fixes

• Ensures compatibility of this plugin with Qiskit Nature 0.6. The examples are updated in order to avoid triggering deprecation warnings. Using Qiskit Nature 0.5 is still supported.

Qiskit Nature PySCF 0.1.1

0.1.1

Bug Fixes

• Ensures compatibility of this plugin with Qiskit Nature 0.6. The examples are updated in order to avoid triggering deprecation warnings. Using Qiskit Nature 0.5 is still supported.

Qiskit Nature PySCF 0.1.0

Merge pull request #1 from manoelmarques/release

Prepare 0.1.0 Release