QCQMC part 3: Add Hamiltonian #345
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@mpharrigan / @wjhuggins PTAL, the diff should be a lot more digestible now! The only change over the private repo is to use attrs instead of dataclasses. |
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Also this doesn't depend on quaff yet, so I didn't touch the CI. |
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@dstrain115 / @mpharrigan PTAL |
dstrain115
reviewed
Jun 21, 2024
recirq/qcqmc/hamiltonian.py
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| import openfermion as of | ||
| from fqe.hamiltonians.restricted_hamiltonian import RestrictedHamiltonian | ||
| from fqe.openfermion_utils import integrals_to_fqe_restricted | ||
| from openfermionpyscf._run_pyscf import compute_integrals # type: ignore |
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Why are we importing from a private module? This is generally not advisable.
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I guess the function didn't get lifted to a public module in openfermionpyscf. I can reproduce a simplified version of the function here?
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I copied the openfermion function into hamiltonian.py, WDYT?
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@dstrain115 PTAL |
dstrain115
approved these changes
Jun 21, 2024
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@mpharrigan / @dstrain115 could you merge I don't have permission |
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Adds hamiltonian module for specifying a second quantized hamiltonian used for optimizing a trial wavefunction.
Depends on #342 and #343.
cc @mpharrigan