quemb.molbe.eri_sparse_DF.contract_with_TA_2nd_to_sym_dense¶
- quemb.molbe.eri_sparse_DF.contract_with_TA_2nd_to_sym_dense(TA, int_mu_i_P)¶
Contract the first dimension of
int_mu_i_P
with the first dimension ofTA
. We assume the result to be symmetric in the first two dimensions.If the result is known to be non-symmetric use
contract_with_TA_2nd_to_dense()
instead.Can be used to e.g. compute contractions to purely fragment, or purely bath integrals.
\[\begin{split}(i j | P) = \sum_{\mu} T_{\mu,i} (\mu j | P) \\ (a b | P) = \sum_{\mu} T_{\mu,a} (\mu b | P)\end{split}\]- Returns:
A dense 3D tensor \((i j | P)\), symmetric in the first two (MO) dimensions. The last dimension is along the auxiliary basis.
- Return type:
Tensor3D