diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 34b91f0f..a7b2389f 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -248,7 +248,7 @@ END_PROVIDER allocate(Delta(np,nq)) delta_on_disk = .False. endif - print *, delta_on_disk +!print *, delta_on_disk allocate(Delta_col(np)) @@ -275,7 +275,7 @@ END_PROVIDER !print *, 'N, rank, block_size', N, rank, block_size - !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j) + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q) do k=1,N !$OMP DO do p=1,np @@ -356,6 +356,8 @@ END_PROVIDER Delta_col(k) = & ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),& addr1(Dset(m)), addr2(Dset(m))) + else + Delta_col(k) = 0.d0 endif enddo !$OMP END PARALLEL DO @@ -367,6 +369,8 @@ END_PROVIDER Delta_col(k) = & get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),& addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map) + else + Delta_col(k) = 0.d0 endif enddo !$OMP END PARALLEL DO