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Write determinants as 16 byte integers #46

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Write determinants as 16 byte integers #46

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cea94c1
Get Dice from bidets branch and write dets as 16 bytes
caleb-johnson Oct 15, 2024
04c3b07
Merge main
caleb-johnson Dec 4, 2024
a00cd1d
reno
caleb-johnson Dec 4, 2024
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4 changes: 2 additions & 2 deletions build.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -9,8 +9,8 @@ wget https://boostorg.jfrog.io/artifactory/main/release/1.85.0/source/boost_1_85
&& tar -xzf boost_1_85_0.tar.gz -C $(pwd)/external \
&& rm boost_1_85_0.tar.gz

# Clone Dice/Riken branch
git clone https://github.com/caleb-johnson/Dice.git $(pwd)/external/Dice
# Clone Dice/bigdets branch
git clone -b bigdets https://github.com/caleb-johnson/Dice.git $(pwd)/external/Dice

export BOOST_ROOT=$(pwd)/external/boost_1_85_0
export CURC_HDF5_ROOT=/usr/lib/x86_64-linux-gnu/hdf5/openmpi/
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14 changes: 7 additions & 7 deletions qiskit_addon_dice_solver/dice_solver.py
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Expand Up @@ -89,8 +89,8 @@ def solve_hci(

.. note::

Determinants are interpreted by the ``Dice`` command line application as 5-byte unsigned integers; therefore, only systems
of ``40`` or fewer orbitals are supported.
Determinants are interpreted by the ``Dice`` command line application as 16-byte unsigned integers; therefore, only systems
of ``128`` or fewer orbitals are supported.

Args:
hcore: Core Hamiltonian matrix representing single-electron integrals.
Expand Down Expand Up @@ -202,8 +202,8 @@ def solve_fermion(

.. note::

Determinants are interpreted by the ``Dice`` command line application as 5-byte unsigned integers; therefore, only systems
of ``40`` or fewer orbitals are supported.
Determinants are interpreted by the ``Dice`` command line application as 16-byte unsigned integers; therefore, only systems
of ``128`` or fewer orbitals are supported.

Args:
bitstring_matrix: A set of configurations defining the subspace onto which the Hamiltonian
Expand Down Expand Up @@ -401,12 +401,12 @@ def _write_input_files(

def _integer_to_bytes(n: int) -> bytes:
"""
Pack an integer into 5 bytes.
Pack an integer into 16 bytes.

The 5 is hard-coded because that is what the modified Dice branch
The 16 is hard-coded because that is what the modified Dice branch
expects currently.
"""
return int(n).to_bytes(5, byteorder="big")
return int(n).to_bytes(16, byteorder="big")


def _ci_strs_to_bytes(ci_strs: Sequence[int]) -> list[bytes]:
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4 changes: 4 additions & 0 deletions releasenotes/notes/bigdets-ab774bbfc91ff01d.yaml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
---
features:
- |
Bitstrings are no longer limited to ``80`` bits. Bitstrings up to length ``256`` are now accepted.
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