pytc.solver.xtc_ccsd._compute_vvvv_block_ao2mo¶

pytc.solver.xtc_ccsd._compute_vvvv_block_ao2mo(eris, xtc_obj, jastrow_params, mol, mo_coeff, nocc, nvir, nmo, cc)[source]¶

Compute and write vvvv block to HDF5, block-wise (ao2mo path).

vvvv shape: (a, b, c, d) = (nvir, nvir, nvir, nvir). We iterate over the first index ‘a’ in blocks to limit memory usage.