diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/src/utils/block_diag_degen.irp.f similarity index 97% rename from src/tc_bi_ortho/tc_natorb.irp.f rename to src/utils/block_diag_degen.irp.f index e1bac6e4..65405656 100644 --- a/src/tc_bi_ortho/tc_natorb.irp.f +++ b/src/utils/block_diag_degen.irp.f @@ -75,7 +75,6 @@ subroutine diagonalize_dm_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,rei list_same_degen(icount) = list_degen(index_degen,m) enddo enddo - print*,'icount = ',icount print*,'list of elements ' do icount = 1, size_mat print*,icount,list_same_degen(icount) @@ -103,18 +102,20 @@ subroutine diagonalize_dm_per_fock_degen(fock_diag,mat_ref,n,thr_deg,leigvec,rei deallocate(mat_tmp,list_same_degen) deallocate(eigval_tmp,leigvec_tmp,reigvec_tmp) enddo - print*,'icount,n',icount,n + if(icount.ne.n)then + print*,'pb !! (icount.ne.n)' + print*,'icount,n',icount,n + stop + endif deallocate(iorder) allocate(iorder(n)) - print*,'before sort ' do i = 1, n - print*,'i,eigval(i) = ',i,eigval_unsrtd(i) iorder(i) = i enddo call dsort(eigval_unsrtd,iorder,n) - print*,'after sort ' do i = 1, n + print*,'sorted eigenvalues ' i_good = iorder(i) eigval(i) = eigval_unsrtd(i) print*,'i,eigval(i) = ',i,eigval(i) @@ -157,7 +158,6 @@ subroutine give_degen_full_list(A,n,thr,list_degen,n_degen_list) icount = 1 do j = i+1, n if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j))then -! print*,A(i),A(j) is_ok(j) = .False. icount += 1 list_degen(n_degen_list,icount) = j