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moved the block diagonalization in utils/block_diag_degen.irp.f

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eginer 2022-10-29 18:42:46 +02:00
parent 861f0f9461
commit 39d770686f
1 changed files with 6 additions and 6 deletions
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src/tc_bi_ortho/tc_natorb.irp.f → src/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
list_same_degen(icount) = list_degen(index_degen,m) list_same_degen(icount) = list_degen(index_degen,m)
enddo enddo
enddo enddo
print*,'icount = ',icount
print*,'list of elements ' print*,'list of elements '
do icount = 1, size_mat do icount = 1, size_mat
print*,icount,list_same_degen(icount) 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(mat_tmp,list_same_degen)
deallocate(eigval_tmp,leigvec_tmp,reigvec_tmp) deallocate(eigval_tmp,leigvec_tmp,reigvec_tmp)
enddo enddo
if(icount.ne.n)then
print*,'pb !! (icount.ne.n)'
print*,'icount,n',icount,n print*,'icount,n',icount,n
stop
endif
deallocate(iorder) deallocate(iorder)
allocate(iorder(n)) allocate(iorder(n))
print*,'before sort '
do i = 1, n do i = 1, n
print*,'i,eigval(i) = ',i,eigval_unsrtd(i)
iorder(i) = i iorder(i) = i
enddo enddo
call dsort(eigval_unsrtd,iorder,n) call dsort(eigval_unsrtd,iorder,n)
print*,'after sort '
do i = 1, n do i = 1, n
print*,'sorted eigenvalues '
i_good = iorder(i) i_good = iorder(i)
eigval(i) = eigval_unsrtd(i) eigval(i) = eigval_unsrtd(i)
print*,'i,eigval(i) = ',i,eigval(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 icount = 1
do j = i+1, n do j = i+1, n
if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j))then if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j))then
! print*,A(i),A(j)
is_ok(j) = .False. is_ok(j) = .False.
icount += 1 icount += 1
list_degen(n_degen_list,icount) = j list_degen(n_degen_list,icount) = j