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https://github.com/LCPQ/quantum_package
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better microlist
This commit is contained in:
Yann Garniron
parent
424682a7a1
commit
9a515ed0b6
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -56,10 +56,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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end if
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call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
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allocate( microlist(Nint,2,N_minilist, mo_tot_num*2), &
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idx_microlist(N_minilist, mo_tot_num*2), &
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N_microlist(mo_tot_num*2) )
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call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint)
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allocate( microlist(Nint,2,N_minilist, 0:mo_tot_num*2), &
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idx_microlist(N_minilist, 0:mo_tot_num*2), &
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N_microlist(0:mo_tot_num*2) )
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@ -84,19 +84,30 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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if(key_mask(1,1) /= 0) then
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call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint)
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call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint)
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! if(popcnt(buffer(1,1,i)) + popcnt(buffer(2,1,i)) /= 16 .or. popcnt(buffer(1,2,i)) + popcnt(buffer(2,2,i)) /= 16 .or. popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) /= 30) then
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! print *, "wtf?"
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! print '(3(B70))', buffer(:,1,i)
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! print '(3(B70))', buffer(:,2,i)
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! print '(3(B70))', popcnt(key_mask(1,1))
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! print '(3(B70))', popcnt(key_mask(1,2))
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! end if
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
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idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
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! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0))
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else
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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else
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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end if
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!det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
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@ -97,25 +97,31 @@ end subroutine
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subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
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double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
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integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
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integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
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integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2
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integer(bit_kind) :: miniList(N_int, 2, N_det)
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integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni
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$declarations
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integer(bit_kind), parameter :: one = 1_8
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p1_mask(:,:) = 0_bit_kind
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p2_mask(:,:) = 0_bit_kind
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p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1))
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p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1))
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p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(one,iand(fh1-1,bit_kind_size-1))
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p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(one,iand(fh2-1,bit_kind_size-1))
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key_mask(:,:) = key_in(:,:)
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key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
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key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
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key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1))
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key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1))
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! if(popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) + popcnt(key_mask(2,1)) + popcnt(key_mask(2,2)) /= 30) then
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! print *, "wtf"
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! print *, fh1, fh2, fs1, fs2
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! end if
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call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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end subroutine
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@ -104,27 +104,39 @@ subroutine getMobiles(key,key_mask, mobiles,Nint)
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integer,intent(out) :: mobiles(2)
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integer,intent(in) :: Nint
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integer(bit_kind) :: mobileMask(2)
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integer(bit_kind) :: mobileMask(Nint,2)
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integer :: list(Nint*bit_kind_size), nel
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if(Nint /= 1) then
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print *, "GETMOBILES UNIMPLEMENTED"
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stop
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end if
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do j=1,Nint
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mobileMask(j,1) = xor(key(j,1), key_mask(j,1))
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mobileMask(j,2) = xor(key(j,2), key_mask(j,2))
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! print '(3(B70))', mobileMask(j,1), mobileMask(j,2)
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end do
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! print *, "=="
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mobileMask(1) = xor(key(1,1), key_mask(1,1))
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mobileMask(2) = xor(key(1,2), key_mask(1,2))
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if(mobileMask(1) /= 0 .and. mobileMask(2) /= 0) then
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mobiles(1) = trailz(mobileMask(1)) + 1
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mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num
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else if(mobileMask(1) /= 0) then
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mobiles(1) = trailz(mobileMask(1)) + 1
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mobiles(2) = bit_kind*8 - leadz(mobileMask(1))
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call bitstring_to_list(mobileMask(:,1), list(:), nel, Nint)
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if(nel == 2) then
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mobiles(1) = list(1)
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mobiles(2) = list(2)
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else if(nel == 1) then
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mobiles(1) = list(1)
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call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
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mobiles(2) = list(1) + mo_tot_num
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else
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mobiles(1) = (trailz(mobileMask(2)) + 1) + mo_tot_num
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mobiles(2) = bit_kind*8 - leadz(mobileMask(2)) + mo_tot_num
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call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
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mobiles(1) = list(1) + mo_tot_num
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mobiles(2) = list(2) + mo_tot_num
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end if
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! if(mobiles(1) > 218 .or. mobiles(2) > 218 .or. mobiles(1) < 0 .or. mobiles(2) < 0) then
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! print *," MOB", mobiles
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! print '(3(B70))', mobileMask(:,1)
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! print '(3(B70))', mobileMask(:,2)
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! print '(3(B70))', key(:,1)
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! print '(3(B70))', key(:,2)
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! print '(3(B70))', key_mask(:,1)
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! print '(3(B70))', key_mask(:,2)
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! stop
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! end if
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end subroutine
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@ -133,19 +145,14 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
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integer, intent(in) :: Nint, N_minilist
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
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integer, intent(out) :: N_microlist(mo_tot_num*2), idx_microlist(N_minilist, mo_tot_num*2)
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integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, mo_tot_num*2)
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integer, intent(out) :: N_microlist(0:mo_tot_num*2), idx_microlist(N_minilist, 0:mo_tot_num*2)
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integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, 0:mo_tot_num*2)
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integer :: i,j,k,nt,n_element(2)
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integer :: list(Nint*bit_kind_size,2)
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integer(bit_kind) :: key_mask_neg(Nint,2)
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integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
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if(Nint /= 1) then
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print *, "UNIMPLEMENTed"
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stop
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end if
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do i=1,Nint
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key_mask_neg(i,1) = not(key_mask(i,1))
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key_mask_neg(i,2) = not(key_mask(i,2))
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@ -153,22 +160,29 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
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N_microlist(:) = 0
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do i=1, N_minilist
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call bitstring_to_list(iand(key_mask_neg(1,1), minilist(1,1,i)), list(:,1), n_element(1), Nint)
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call bitstring_to_list(iand(key_mask_neg(1,2), minilist(1,2,i)), list(:,2), n_element(2), Nint)
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do j=1,Nint
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mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
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mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
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end do
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if(n_element(1) + n_element(2) > 4) then
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print *, "WTF???"
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stop
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end if
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call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint)
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call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint)
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! if(n_element(1) + n_element(2) > 4) then
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! print *, "WTF???"
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! stop
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! end if
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if(n_element(1) + n_element(2) /= 4) then
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do j=1,mo_tot_num*2
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N_microlist(j) = N_microlist(j) + 1
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idx_microlist(N_microlist(j),j) = i
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microlist(:,:,N_microlist(j),j) = minilist(:,:,i)
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end do
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N_microlist(0) = N_microlist(0) + 1
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idx_microlist(N_microlist(0),0) = i
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microlist(:,:,N_microlist(0),0) = minilist(:,:,i)
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!do j=1,mo_tot_num*2
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! N_microlist(j) = N_microlist(j) + 1
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! idx_microlist(N_microlist(j),j) = i
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! microlist(:,:,N_microlist(j),j) = minilist(:,:,i)
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!end do
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else
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do j=1,n_element(1)
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nt = list(j,1)
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