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moved the block diagonalization in utils/block_diag_degen.irp.f
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@ -75,7 +75,6 @@ subroutine diagonalize_dm_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,rei
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list_same_degen(icount) = list_degen(index_degen,m)
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list_same_degen(icount) = list_degen(index_degen,m)
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enddo
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enddo
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enddo
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enddo
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print*,'icount = ',icount
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print*,'list of elements '
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print*,'list of elements '
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do icount = 1, size_mat
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do icount = 1, size_mat
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print*,icount,list_same_degen(icount)
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print*,icount,list_same_degen(icount)
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@ -103,18 +102,20 @@ subroutine diagonalize_dm_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,rei
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deallocate(mat_tmp,list_same_degen)
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deallocate(mat_tmp,list_same_degen)
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deallocate(eigval_tmp,leigvec_tmp,reigvec_tmp)
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deallocate(eigval_tmp,leigvec_tmp,reigvec_tmp)
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enddo
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enddo
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print*,'icount,n',icount,n
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if(icount.ne.n)then
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print*,'pb !! (icount.ne.n)'
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print*,'icount,n',icount,n
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stop
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endif
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deallocate(iorder)
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deallocate(iorder)
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allocate(iorder(n))
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allocate(iorder(n))
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print*,'before sort '
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do i = 1, n
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do i = 1, n
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print*,'i,eigval(i) = ',i,eigval_unsrtd(i)
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iorder(i) = i
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iorder(i) = i
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enddo
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enddo
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call dsort(eigval_unsrtd,iorder,n)
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call dsort(eigval_unsrtd,iorder,n)
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print*,'after sort '
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do i = 1, n
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do i = 1, n
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print*,'sorted eigenvalues '
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i_good = iorder(i)
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i_good = iorder(i)
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eigval(i) = eigval_unsrtd(i)
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eigval(i) = eigval_unsrtd(i)
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print*,'i,eigval(i) = ',i,eigval(i)
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print*,'i,eigval(i) = ',i,eigval(i)
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@ -157,7 +158,6 @@ subroutine give_degen_full_list(A,n,thr,list_degen,n_degen_list)
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icount = 1
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icount = 1
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do j = i+1, n
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do j = i+1, n
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if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j))then
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if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j))then
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! print*,A(i),A(j)
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is_ok(j) = .False.
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is_ok(j) = .False.
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icount += 1
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icount += 1
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list_degen(n_degen_list,icount) = j
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list_degen(n_degen_list,icount) = j
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