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Initial work on Broombridge v.0.3
This draft PR starts work on parsing and serialization logic for a new version of the Broombridge spec, primarily including the ability to specify what symmetries are used to expand lists of two-electron fermionic terms, allowing for the specification of fermionic Hamiltonians that violate eightfold symmetry.
This draft PR includes:
- A new
V0_3class for serializing and deserializing draft Broombridge 0.3 documents. - A new subcommand
export-jwfor theqdk-chemtool that allows for exporting a Jordan–Wigner representation of a given input electronic structure problem, without the need to write a C# or Python host.
This draft PR does not yet include:
- Unit or integration tests
- Perf improvements for new serialization / deserialization features
- Deduplication of new code where appropriate
If you would like to locally test the chemistry command-line tool with these changes:
cd Chemistry/src/Tools
# Convert Broombridge 0.2 to 0.3.
dotnet run -- normalize --format Broombridge path/to/0_2.yaml
# Export JW representation of a fermionic Hamiltonian.
dotnet run -- export-jw --format Broombridge path/to/broombridge.yaml
/azp run
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