qc-dsrg

1. Intergals and mapping:

• forte_get_1q_coeffs.py uses Forte master branch to compute one-qubit mapping coefficients using as_ints object, avoiding qc branch and external option for active_space_solver to get integrals.
• Alternatively, see $HOME/computations/H2/cas/CAS_INP, use write_as_h option to get as_ham, and run $HOME/computations/H2/cas/get_oq_map.py to generate oq_map.json

2. Experiments on ibmq backend

• qc_ci_solver.py
• Qiskit is installed in forte_env conda enviroment.
• copies of qc_ci_solver.py on the cluster: /home/renke/computations/H2/cas/cc-pV5Z/qc_ci_solver.py /home/renke/computations/bicbut_isomerization/qc_ci_solver.py

3. SA-MR-LDSRG(2) downfolding

• qcbranch, use external active_space_solver
• use relax_ref once option to get dsrg_ints.json (1-QDSRG or 2-QDSRG approximated), and external_partial_relax true get the exact relaxed energy of 1-QDSRG or 2-QDSRG.