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https://github.com/LCPQ/quantum_package
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subroutine merdge
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@ -104,8 +104,9 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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if(N_microlist(smallerlist) > 0) then
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microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
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idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
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! microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
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! idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
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call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0))
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end if
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!if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size
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! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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@ -141,7 +142,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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end
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subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
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implicit none
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BEGIN_DOC
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@ -199,9 +199,25 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
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end do
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end if
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end do
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!
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! do j=1,mo_tot_num*2
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! idx_microlist(N_microlist(j)+1:N_microlist(j)+N_microlist(0),j) = idx_microlist(1:N_microlist(0),0)
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! microlist(:,:,N_microlist(j)+1:N_microlist(j)+N_microlist(0),j) = microlist(:,:,1:N_microlist(0),0)
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! N_microlist(j) += N_microlist(0)
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! end do
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end subroutine
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subroutine merdge(mic, idx_mic, N_mic, mic0, idx_mic0, N_mic0, Nint)
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use bitmasks
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integer(bit_kind) :: mic(Nint,2,N_mic), mic0(Nint,2,*)
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integer :: idx_mic(N_mic), idx_mic0(N_mic0), N_mic, N_mic0
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mic0(:,:,N_mic0+1:N_mic0+N_mic) = mic(:,:,:)
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idx_mic0(N_mic0+1:N_mic0+N_mic) = idx_mic(:)
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end subroutine
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subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
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use bitmasks
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BEGIN_DOC
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