pytc.solver.isdf_xtc_ccsd.contract_full_thc_pair_swapped_t2

pytc.solver.isdf_xtc_ccsd.contract_full_thc_pair_swapped_t2(t2, a, b, z, c, e, *, occupied_pair_batch_size=8, rank_panel_size=128)[source]

Contract V[b,d,a,c] for a full-THC V[a,c,b,d] term.

The swapped contribution changes both endpoint order and the central kernel orientation. Keeping this explicit is essential: it avoids an unverified symmetry assumption for K1/K2 and their gradient endpoint.

Parameters:

  • t2 (jax.Array)

  • a (jax.Array)

  • b (jax.Array)

  • z (jax.Array)

  • c (jax.Array)

  • e (jax.Array)

  • occupied_pair_batch_size (int)

  • rank_panel_size (int)

Return type:

jax.Array