diff --git a/external/qp2-dependencies b/external/qp2-dependencies index e0d0e02e..6e23ebac 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2 +Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 6f40a809..0705d103 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset) double precision, allocatable :: fock_diag_tmp(:,:) + if (csubset == 0) return + allocate(fock_diag_tmp(2,mo_num+1)) call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) @@ -177,6 +179,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d monoAdo = .true. monoBdo = .true. + if (csubset == 0) return do k=1,N_int hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) diff --git a/src/mo_two_e_ints/cholesky.irp.f b/src/mo_two_e_ints/cholesky.irp.f index b5b39b3b..8b1e6e1c 100644 --- a/src/mo_two_e_ints/cholesky.irp.f +++ b/src/mo_two_e_ints/cholesky.irp.f @@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num integer :: k + call set_multiple_levels_omp(.False.) print *, 'AO->MO Transformation of Cholesky vectors' !$OMP PARALLEL DO PRIVATE(k) do k=1,cholesky_ao_num