diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index a2e4ec7b..462d4adf 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -115,7 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), & V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) ) e = 0d0 - !$OMP DO + !$OMP DO SCHEDULE(dynamic) do a = 1, nV do b = 1, a-1 do c = 1, b-1 @@ -142,6 +142,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) c = a do b = 1, nV + if (b == c) cycle delta_abc = f_v(a) + f_v(b) + f_v(c) call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb) @@ -159,7 +160,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) enddo enddo enddo - !$OMP END DO + !$OMP END DO NOWAIT + !$OMP CRITICAL energy = energy + e !$OMP END CRITICAL