diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index c226f10b..a5272cc3 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -23,6 +23,10 @@ use bitmasks integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp logical, external :: is_in_wavefunction + provide dij + + delta_ij_cancel = 0d0 + delta_ii_cancel = 0d0 do i=1,N_det_ref !$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) & @@ -64,6 +68,7 @@ use bitmasks end do end do end do + !$OMP END PARALLEL DO enddo END_PROVIDER @@ -82,12 +87,14 @@ END_PROVIDER logical, external :: detEq integer, external :: omp_get_thread_num + provide dij hh_shortcut psi_det_size + delta_ij_mrcc = 0d0 delta_ii_mrcc = 0d0 delta_ij_s2_mrcc = 0d0 delta_ii_s2_mrcc = 0d0 - PROVIDE dij - provide hh_shortcut psi_det_size! lambda_mrcc + + !$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) & @@ -854,8 +861,8 @@ end subroutine notf = notf+1 ! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk) - contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) - contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) + contrib = delta_cas(II, J, i_state)* dij(J, det_cepa0_idx(k), i_state) + contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)