diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index ac98bd9c..745dffac 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -263,7 +263,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su avg = E0 + (sumabove(tooth) / Nabove(tooth)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) time = omp_get_wtime() - print "(A, 4(E15.7), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) + print "(A, 4(E20.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) if (dabs(eqt/avg) < relative_error) then pt2(1) = avg exit pullLoop diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 1d819dfc..95cc30cd 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -2,8 +2,10 @@ use bitmasks BEGIN_PROVIDER [ integer, fragment_count ] implicit none + BEGIN_DOC + ! Number of fragments for the deterministic part + END_DOC fragment_count = (elec_alpha_num-n_core_orb)**2 -! fragment_count = 1 END_PROVIDER diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index 1ff8cb73..e8bb7466 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -36,7 +36,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) amax -= popcnt( o(k,2) ) enddo sze = int( min(binom_func(bmax, amax), 1.d8) ) - sze = sze*sze + 10 + sze = 2*sze*sze + 16 end @@ -290,6 +290,7 @@ subroutine make_s2_eigenfunction if (N_det_new > 0) then call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread) endif + !$OMP BARRIER deallocate(d,det_buffer) !$OMP END PARALLEL