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Support open shell systems in solve_fermion #45

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Dec 4, 2024
Merged

Support open shell systems in solve_fermion #45

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a76e49f
Support open shell
caleb-johnson Dec 4, 2024
81bfd2e
reno
caleb-johnson Dec 4, 2024
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12 changes: 6 additions & 6 deletions qiskit_addon_dice_solver/dice_solver.py
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Original file line number Diff line number Diff line change
Expand Up @@ -174,6 +174,7 @@ def solve_fermion(
hcore: np.ndarray,
eri: np.ndarray,
*,
open_shell: bool = False,
mpirun_options: Sequence[str] | str | None = None,
temp_dir: str | Path | None = None,
clean_temp_dir: bool = True,
Expand All @@ -199,11 +200,6 @@ def solve_fermion(

For more information on the ``mpirun`` command line options, refer to the `man page <https://www.open-mpi.org/doc/current/man1/mpirun.1.php>`_.

.. note::

Only closed-shell systems are supported. The particle number for both
spin-up and spin-down determinants is expected to be equal.

.. note::

Determinants are interpreted by the ``Dice`` command line application as 5-byte unsigned integers; therefore, only systems
Expand All @@ -218,6 +214,10 @@ def solve_fermion(
is the number of qubits.
hcore: Core Hamiltonian matrix representing single-electron integrals
eri: Electronic repulsion integrals representing two-electron integrals
open_shell: A flag specifying whether configurations from the left and right
halves of the bitstrings should be kept separate. If ``False``, CI strings
from the left and right halves of the bitstrings are combined into a single
set of unique configurations and used for both the alpha and beta subspaces.
mpirun_options: Options controlling the CPU resource allocation for the ``Dice`` command line application.
These command-line options will be passed directly to the ``mpirun`` command line application during
invocation of ``Dice``. These may be formatted as a ``Sequence`` of strings or a single string. If a ``Sequence``,
Expand All @@ -236,7 +236,7 @@ def solve_fermion(
- Approximate ground state from SCI
- Average orbital occupancy
"""
ci_strs = bitstring_matrix_to_ci_strs(bitstring_matrix)
ci_strs = bitstring_matrix_to_ci_strs(bitstring_matrix, open_shell=open_shell)
num_up = format(ci_strs[0][0], "b").count("1")
num_dn = format(ci_strs[1][0], "b").count("1")
e_dice, sci_state, avg_occupancies = solve_hci(
Expand Down
4 changes: 4 additions & 0 deletions releasenotes/notes/open-shell-7ce25a8ae730f144.yaml
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@@ -0,0 +1,4 @@
---
features:
- |
Open shell systems are now supported in :func:`qiskit_addon_dice_solver.solve_fermion` by setting the ``open_shell`` keyword argument to ``True``. If set to ``True``, the left and right halves of the input bitstrings may contain different hamming weights.
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