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https://github.com/LCPQ/quantum_package
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added is_connected_to
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@ -79,7 +79,6 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref ,degree
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integer :: connected_to_ref
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double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
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double precision, allocatable :: dIa_hla(:,:)
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@ -262,6 +261,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
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integer :: nt,ni
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logical, external :: is_connected_to
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integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
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@ -273,15 +273,18 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
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i_loop : do i=1,N_selected
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do j=1,N_miniList
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nt = 0
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do ni=1,Nint
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nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
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end do
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if(nt <= 4) then
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cycle i_loop
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if(is_connected_to(det_buffer(ni,1,i), miniList, Nint, N_miniList)) then
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cycle
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end if
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end do
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! do j=1,N_miniList
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! nt = 0
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! do ni=1,Nint
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! nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
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! end do
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! if(nt <= 4) then
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! cycle i_loop
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! end if
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! end do
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! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
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! i_generator,N_det_generators) /= 0) then
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! cycle i_loop
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@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
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integer :: N_minilist_gen
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logical :: fullMatch
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logical, external :: is_connected_to
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@ -55,11 +55,15 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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! end if
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! end do
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c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
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! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
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!
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! if (c_ref /= 0) then
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! cycle
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! endif
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if (c_ref /= 0) then
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if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
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cycle
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endif
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end if
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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@ -154,6 +154,41 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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! END DEBUG is_in_wf
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end
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logical function is_connected_to(key,keys,Nint,Ndet)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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is_connected_to = .false.
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do i=1,Ndet
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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!DEC$ LOOP COUNT MIN(3)
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do l=2,Nint
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
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popcnt(xor( key(l,2), keys(l,2,i)))
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enddo
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if (degree_x2 > 4) then
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cycle
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else
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is_connected_to = .true.
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return
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endif
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enddo
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end
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integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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use bitmasks
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implicit none
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