README.txt

Structure of the program:

1. Read Pyscf-formatted molecule and generate fcidump using input.py
2. Convert file format to Broombridge: qdk-chem convert --from fcidump --to broombridge output/fcidump --out output/fcidump.yml
3. Run the Getgatecount code to get the estimates for a single Trotter step. If you want to get the estimates for the qubitization method, remove --skip-qubitization --skip-opt-qubitization.
https://github.com/microsoft/Quantum/tree/main/samples/chemistry/GetGateCount
dotnet run -- --path=/path/output/fcidump.yml --format=Broombridge --skip-qubitization --skip-opt-qubitization > /path/output/msqdk.output
4. Use parser.py to convert msqdk.output generated by qsharp to data.csv
5. Use QREChem.py to read data.csv and hardware parameters file to generate output.csv file

How to use instructions:

conda activate qrechem
git clone https://github.com/Argonne-QIS/QREChem.git
./main.csh
conda qrechem