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Modified CCSD energy code to test Einsums in Python. #81

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Modified CCSD energy code to test Einsums in Python. #81

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@zw0930 zw0930 commented Mar 27, 2025 •
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Description

Replaced opt_einsum.contract with einsums for testing. Special notes are denoted as # Note: XXX in the code.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Add a wrapper for routines in einsums to match the format in opt_einsum. (cc_contract_einsums in utils.py)
  • Modified contractions using einsums. (contract_einsums)

Status

  • Ready to go for CCSD energy on CPU.
  • Notes organized in the code.

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