pytc.solver.isdf_xtc_ccsd.contract_full_thc_t2

pytc.solver.isdf_xtc_ccsd.contract_full_thc_t2(t2, a, b, z, c, e, *, occupied_pair_batch_size=8, rank_panel_size=128)[source]

Contract a full-THC (a,c,b,d) term with a dense RCCSD t2.

a/c are the left endpoint factors and b/e the right endpoint factors. The central kernel z has shape (rank, rank). The returned residual has the standard (i,j,a,b) layout.

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