diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 69b18900..3178a5f1 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -194,14 +194,11 @@ END_PROVIDER + (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) ! call check_mem(mem) - ! 5. do while ( (Dmax > tau).and.(np > 0) ) ! a. i = i+1 - - block_size = max(N,24) ! Determine nq so that Delta fits in memory @@ -308,6 +305,8 @@ END_PROVIDER Qmax = max(Qmax, D(Dset(q))) enddo + if (Qmax <= Dmin) exit + ! g. iblock = 0