diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index 18004e02..e34ba3ce 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -344,50 +344,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) Vt = 0.d0 St = 0.d0 - !$OMP DO SCHEDULE(guided) - do sh=1,shortcut(0,1) - do sh2=sh,shortcut(0,1) - exa = 0 - do ni=1,Nint - exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) - end do - if(exa > 2) then - cycle - end if - - do i=shortcut(sh,1),shortcut(sh+1,1)-1 - org_i = sort_idx(i,1) - if(sh==sh2) then - endi = i-1 - else - endi = shortcut(sh2+1,1)-1 - end if - do ni=1,Nint - sorted_i(ni) = sorted(ni,i,1) - enddo - - do j=shortcut(sh2,1),endi - org_j = sort_idx(j,1) - ext = exa - do ni=1,Nint - ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) - end do - if(ext <= 4) then - call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) - call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) - do istate=1,n_st - vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j) - vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i) - st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j) - st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i) - enddo - endif - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP DO SCHEDULE(guided) + !$OMP DO SCHEDULE(static,1) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 org_i = sort_idx(i,2) @@ -410,16 +367,67 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) end do end do enddo - !$OMP END DO + !$OMP END DO NOWAIT + do sh=1,shortcut(0,1) + !$OMP DO SCHEDULE(static,1) + do sh2=sh,shortcut(0,1) + exa = 0 + do ni=1,Nint + exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) + end do + if(exa > 2) then + cycle + end if - !$OMP CRITICAL + do i=shortcut(sh,1),shortcut(sh+1,1)-1 + org_i = sort_idx(i,1) + if(sh==sh2) then + endi = i-1 + else + endi = shortcut(sh2+1,1)-1 + end if + do ni=1,Nint + sorted_i(ni) = sorted(ni,i,1) + enddo + + do j=shortcut(sh2,1),endi + ext = exa + do ni=1,Nint + ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) + end do + if(ext <= 4) then + org_j = sort_idx(j,1) + call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) + if (hij /= 0.d0) then + do istate=1,n_st + vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j) + vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i) + enddo + endif + if (ext /= 2) then + call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) + if (s2 /= 0.d0) then + do istate=1,n_st + st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j) + st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i) + enddo + endif + endif + endif + enddo + enddo + enddo + !$OMP END DO NOWAIT + enddo + + !$OMP CRITICAL (u0Hu0) do istate=1,N_st do i=n,1,-1 v_0(i,istate) = v_0(i,istate) + vt(istate,i) s_0(i,istate) = s_0(i,istate) + st(istate,i) enddo enddo - !$OMP END CRITICAL + !$OMP END CRITICAL (u0Hu0) deallocate(vt,st) !$OMP END PARALLEL