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https://github.com/LCPQ/quantum_package
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Select doubles before singles in zmq
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@ -29,7 +29,7 @@ subroutine selection_slaved(thread,iproc,energy)
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: buf
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type(selection_buffer) :: buf, buf2
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logical :: done
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double precision :: pt2(N_states)
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@ -56,7 +56,9 @@ subroutine selection_slaved(thread,iproc,energy)
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integer :: i_generator, N
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read (task,*) i_generator, N
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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call create_selection_buffer(N, N*3, buf2)
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else
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if(N /= buf%N) stop "N changed... wtf man??"
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end if
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@ -72,10 +74,14 @@ subroutine selection_slaved(thread,iproc,energy)
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end do
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if(ctask > 0) then
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call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
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do i=1,buf%cur
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call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
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enddo
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call sort_selection_buffer(buf2)
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buf%mini = buf2%mini
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pt2 = 0d0
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buf%cur = 0
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end if
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ctask = 0
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end if
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@ -185,8 +191,8 @@ subroutine select_connected(i_generator,E0,pt2,b)
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particle_mask(k,:) = hole_mask(k,:)
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enddo
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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enddo
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end
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@ -256,7 +262,7 @@ subroutine sort_selection_buffer(b)
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b%det(:,:,nmwen+1:) = 0_bit_kind
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b%val(:nmwen) = vals(:)
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b%val(nmwen+1:) = 0d0
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b%mini = dabs(b%val(b%N))
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b%mini = max(b%mini,dabs(b%val(b%N)))
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b%cur = nmwen
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end subroutine
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@ -545,10 +551,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do ispin1=1,2
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do ispin2=1,ispin1
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integer :: i_hole1, i_hole2, j_hole, k_hole
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do i1=1, N_holes(ispin1)
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do i1=N_holes(ispin1),1,-1 ! Generate low excitations first
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if(ispin1 == ispin2) then
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ib = i1+1
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else
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ib = 1
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if(ispin1 == ispin2) ib = i1+1
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do i2=ib, N_holes(ispin2)
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endif
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do i2=N_holes(ispin2),ib,-1 ! Generate low excitations first
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ion_det(:,:) = psi_det_generators(:,:,i_generator)
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i_hole1 = hole_list(i1,ispin1)
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@ -721,7 +730,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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else
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e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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endif
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if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
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e_pertm += dabs(e_pert(k))
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! if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
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pt2(k) += e_pert(k)
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enddo
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if(dabs(e_pertm) > dabs(buf%mini)) then
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