[PBC Resources Estimates 2/4] Add Integral Factorization Helpers #822
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@mpharrigan ptal when you get a chance |
mpharrigan
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Aug 14, 2023
src/openfermion/resource_estimates/pbc/hamiltonian/cc_extensions.py
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src/openfermion/resource_estimates/pbc/sparse/sparse_integrals.py
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src/openfermion/resource_estimates/pbc/sparse/sparse_integrals.py
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| @@ -63,23 +63,23 @@ def load_thc_factors(chkfile_name: str) -> KPointTHC: | |||
| xi = None | |||
| with h5py.File(chkfile_name, "r") as fh5: | |||
| chi = fh5["chi"][:] | |||
| G_mapping = fh5["G_mapping"][:] | |||
| num_kpts = G_mapping.shape[0] | |||
| g_mapping = fh5["g_mapping"][:] | |||
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how was this ever working?
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I think this was some merge issue where I lowercased everything which was previously uppercase.
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so the lowercase hdf5 string is correct? it would be nice if this sort of thing was covered by a test
mpharrigan
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Aug 15, 2023
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Part 2 of #821. Here we add utility classes to store the factorized integrals for later consumption by pyscf coupled cluster classes and / or resource estimation.