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https://github.com/LCPQ/quantum_package
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MRSC2 no amplitudes
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parent
8832b28ac9
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@ -67,3 +67,36 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
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&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
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implicit none
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integer :: i,j
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norm_psi_ref = 0.d0
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do j = 1, N_states
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do i = 1, N_det_ref
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norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
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enddo
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inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
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implicit none
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integer :: i,j
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do j = 1, N_states
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do i = 1, N_det_ref
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psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
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implicit none
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integer :: i,j
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do j = 1, N_states
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do i = 1, N_det_non_ref
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psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
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enddo
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enddo
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END_PROVIDER
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1
plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES
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1
plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
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Psiref_CAS Determinants Davidson
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12
plugins/mrsc2_no_amp/README.rst
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12
plugins/mrsc2_no_amp/README.rst
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@ -0,0 +1,12 @@
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============
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mrsc2_no_amp
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============
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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78
plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f
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78
plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f
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@ -0,0 +1,78 @@
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BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)]
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&BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)]
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&BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)]
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implicit none
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integer :: i,j,k,l
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integer, allocatable :: idx(:)
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double precision, allocatable :: e_corr(:,:)
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double precision, allocatable :: accu(:)
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double precision, allocatable :: ihpsi_current(:)
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double precision, allocatable :: H_jj(:),H_jj_total(:),S2_jj(:)
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allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref))
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allocate(H_jj_total(N_det),S2_jj(N_det))
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accu = 0.d0
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do i = 1, N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_interm_norm, N_int, N_det_ref,&
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size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current)
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do j = 1, N_states
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e_corr(i,j) = psi_non_ref_coef_interm_norm(i,j) * ihpsi_current(j)
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accu(j) += e_corr(i,j)
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enddo
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enddo
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double precision :: hjj,diag_h_mat_elem
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do i = 1, N_det_non_ref
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call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
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H_jj(i) = 0.d0
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do j = 1, idx(0)
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H_jj(i) += e_corr(idx(j),1)
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enddo
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enddo
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do i=1,N_Det
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H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
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call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i))
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enddo
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do i=1, N_det_non_ref
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H_jj_total(idx_non_ref(i)) += H_jj(i)
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enddo
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call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6)
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do i=1,N_states_diag
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CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i)
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enddo
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deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_determinants)
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do j=1,min(N_det,N_states_diag)
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CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion
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enddo
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do j=1,min(N_det,N_states)
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write(st,'(I4)') j
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call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st))
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call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st))
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enddo
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END_PROVIDER
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subroutine diagonalize_CI_sc2_no_amp
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implicit none
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integer :: i,j
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j)
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enddo
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enddo
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SOFT_TOUCH ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef
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end
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9
plugins/mrsc2_no_amp/sc2_no_amp.irp.f
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9
plugins/mrsc2_no_amp/sc2_no_amp.irp.f
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@ -0,0 +1,9 @@
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program pouet
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implicit none
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integer :: i
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do i = 1, 10
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call diagonalize_CI_sc2_no_amp
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TOUCH psi_coef
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enddo
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end
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@ -1,4 +1,102 @@
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subroutine filter_not_connected(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns the array idx which contains the index of the
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!
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! determinants in the array key1 that DO NOT interact
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!
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that DO NOT interact with key1
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END_DOC
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer :: i,j,l
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integer :: degree_x2
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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if (Nint==1) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
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+ popcnt( xor( key1(1,2,i), key2(1,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,2,i), key2(2,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else if (Nint==3) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(2,2,i), key2(2,2))) + &
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popcnt(xor( key1(3,1,i), key2(3,1))) + &
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popcnt(xor( key1(3,2,i), key2(3,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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else
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cycle
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endif
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enddo
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else
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = 0
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!DEC$ LOOP COUNT MIN(4)
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do j=1,Nint
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degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
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popcnt(xor( key1(j,2,i), key2(j,2)))
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if (degree_x2 > 4) then
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idx(l) = i
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l = l+1
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endif
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enddo
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if (degree_x2 <= 5) then
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exit
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endif
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enddo
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endif
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idx(0) = l-1
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end
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subroutine filter_connected(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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