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Changed banned
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@ -428,7 +428,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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integer :: istep, imin, imax, ishift, ipos
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integer, external :: add_task_to_taskserver
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integer, parameter :: tasksize=10000
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integer, parameter :: tasksize=20000
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character*(100000) :: task
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istep=1
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ishift=0
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@ -270,16 +270,19 @@ compute_singles=.True.
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! Check if u has multiple zeros
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kk=1 ! Avoid division by zero
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!$OMP DO
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do k=1,N_det
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umax = 0.d0
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do l=1,N_st
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umax = max(umax, dabs(u_t(l,k)))
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enddo
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if (umax < 1.d-20) then
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!$OMP ATOMIC
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kk = kk+1
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endif
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enddo
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u_is_sparse = N_det / kk < 10
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!$OMP END DO
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u_is_sparse = N_det / kk < 20 ! 5%
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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@ -308,10 +308,10 @@ end
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call map_get(mo_integrals_map,idx,tmp)
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banned_excitation(i,j) = dabs(tmp) < 1.d-14
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banned_excitation(j,i) = banned_excitation(i,j)
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if (banned_excitation(i,j)) icount = icount+1
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if (banned_excitation(i,j)) icount = icount+2
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enddo
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enddo
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use_banned_excitation = (mo_num*mo_num) / icount <= 10
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use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
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if (use_banned_excitation) then
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print *, 'Using sparsity of exchange integrals'
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endif
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