Fulqrum

A generalized framework for quantum subspace eigensolving.

Fulqrum is a set of tools for enabling the solution to large-scale Hamiltonian subspace eigenproblems over extended alphabets. Fulqrum was designed specifically with the goals of: (1) Providing a unified code base for solving both spin and fermionic systems. (2) Working for arbitrary numbers of qubits. (3) Reducing memory consumption, as compared to existing methods. And finally, (4) Decoupling operator construction from eigensolving itself. In addition to satisfying these goals, Fulqrum is performant, and beats other eigensolvers in terms of total runtime.

In addition to eigensolving itself, Fulqrum provides tools for generating compact subspaces that yield accurate solutions while potentially using orders of magnitude fewer bit-strings than standard quantum subspace methods alone.

Documentation

Development docs: https://qiskit-community.github.io/fulqrum/dev/

Installation

Requirements

Outside of standard Python packages Fulqrum requires some Boost headers and OpenMP 3+.

Required Boost header files are included in the third-party/boost directory, and therefore, no explicit installation of Boost is needed.

Git submodule

Fulqrum uses qiskit-addon-sqd-hpc as a Git submodule. Therefore, we can do either of the following to get actual and required files from that repo:

Clone Fulqrum with --recurse-submodules flag, and it will also clone files from the submodule.

git clone --recurse-submodules https://github.com/qiskit-community/fulqrum.git

OR

After cloning Fulqrum normally, do a submodule update.

git clone https://github.com/qiskit-community/fulqrum.git
cd fulqrum
git submodule update --init --recursive

Building files locally

In order to run the unittests locally, it is only necessary to build the Cython files inplace:

python setup.py build_ext --inplace

you can add also use env flags such as CC=clang CXX=clang++ or set the target architecture using FQ_ARCH=znver4 (or whatever you have)

Installation on Linux

Installation on Linux is simple:

pip install .

Installation on OSX

On OSX, to get OpenMP, one should install llvm using homebrew:

brew install llvm

and the following, or something similar, added to the users .zshrc file:

export PATH="/opt/homebrew/opt/llvm/bin:$PATH"
export LDFLAGS="-L/opt/homebrew/opt/llvm/lib"
export CPPFLAGS="-I/opt/homebrew/opt/llvm/include"

Then installation of Fulqrum with openmp can be accomplished using a call like:

CC=clang CXX=clang++ pip install .

Parallel build

You can turn on parallel compilation by setting the environment variable FQ_BUILD_PARALLEL=<num threads>, which can accelerate the build time. Example with 8 parallel threads:

# OSX
FQ_BUILD_PARALLEL=8 CC=clang CXX=clang++ pip install .

# Linux
FQ_BUILD_PARALLEL=8 pip install .

# local
FQ_BUILD_PARALLEL=8 python setup.py build_ext --inplace

Running benchmarks

See the README.md in the benchmarks directory.

Notes on Subspace input format

Two modes of input to subspace is supported:

1. Half-string mode: In this mode, the input subspace_strs to the Subspace() is a length-2 tuple[list[str], list[str]], where the first element represents alpha strings, and the second one represents beta strings. Internally, fulqrum will sort each list and perform a Cartesian product between the two lists to construct the full subspace. A full bitstring will be represented by beta half str + alpha half str, and the final length of subspace bitstring will be len(beta half string) + len(alpha half string). For example, [['100', '001, '010'], ['110', '000']] is a valid input subspace_strs in half-string mode. The final subspace size will be 2 * 3 = 6, with each bitstrings with 3 + 3 = 6 characters/bits. This mode is useful for chemistry applications. For instance, many popular chemistry packages such as PySCF takes alpha and beta strings separately and extends the subspace by taking Cartesian product. This mode enables PySCF-like functionality and keeps the memory requirement in check.

2. Full-string mode: In this mode, subspace_strs has to be length-1 tuple[list[str]]. In this mode, no Cartesian product is taken internally, and the supplied full bitstrings are used as is after sorting.

Note: There is no special flag to denote half-string vs. full-string mode. Fulqrum will compute the length of the input subspace_strs and detect half-string or full-string mode automatically to construct the subspace. If subspace_strs has a different length other than 1 or 2 or its element(s) is not list[str], it will throw an TypeError.