Merge lp:~nickpapior/siesta/trunk-kpoint-dos into lp:siesta

[Nick Papior]

Enabled an LDOS kgrid instead of the SCF one

This enables one to fine-tune the LDOS calculation
although it should be less sensitive to k-points it may be useful.

1) All kpoints_* are renamed to kpoint_* for clarity.

2) The LDOS and PDOS k-points are defaulted to the DOS k-points
   and thus have a common reference. This means that one can specify:
      DOS.kgrid.Cutoff
   which will act as k-grid for LDOS and PDOS calculations.

3) reset_kpoint* routines have been added which cleans the memory
   upon siesta exit.

4) Changed local_DOS.F to local_DOS.F90

Also enabled LDOS and PDOS energy specification with respect to EF. I.e. now
users may select the energy-range with respect to the Fermi-level.

Clarified and extended the LDOS and PDOS calculations.
Now a unified DOS.kgrid.* specification may be used instead of PDOS.kgrid/LDOS.kgrid.

Secondly, this branch enables energy specifications of PDOS/LDOS to be given with respect to the Fermi-level. This may be very advantageous because the options becomes independent on the used material.

[Nick Papior (nickpapior)]

Ideally I would like another set of routines dos* which calculates the eigenvalues only and writes them out to the EIG file.

This however is a larger requirement.

[Alberto Garcia (albertog)]

Please merge the latest trunk update. Thanks!

[lp:~nickpapior/siesta/trunk-kpoint-dos]

709. By Nick Papior on 2018-06-26

Merged trunk-708

[Nick Papior (nickpapior)]

Done, now it should be ready for review, thanks!

[Alberto Garcia (albertog)]

I just noticed:

You deleted local_DOS.F and re-added it as local_DOS.F90, instead of renaming... is there a specific reason for that? Same for projected_DOS.

[Nick Papior (nickpapior)]

No, when I initially did the branch I did as you said. However, when I merged in trunk it didn't "get" it, hence I needed to manually correct this :(

I don't know if I could have done it in another way?

[Alberto Garcia (albertog)]

I have just one suggestion, otherwise approve: Remove this paragraph from siesta.tex, as it seems to imply that the EIG file can be (re)computed with a new DOS.kgrid specification:

---------------------------------------------------------------->>>> From here

The k-point specification for the density of states calculations may
be tuned via these options. Note that the \fdf*{DOS.kgrid.?} options
are the default values for \fdf{ProjectedDensityOfStates} and
\fdf{LocalDensityOfStates}.

\begin{fdfentry}{DOS.kgrid.?}<kgrid.?>

  The generic DOS k-grid specification.

  See Sec.~\ref{ssec:k-points} for details. If \emph{any} of
  \fdf*{DOS.kgrid.MonkhorstPack}, \fdf*{DOS.kgrid.Cutoff} or
  \fdf*{DOS.kgrid.File} is present, they will be used, otherwise fall
  back to the SCF k-point sampling.

\end{fdfentry}

---------------------------------------------------------------->>>> To here
\subsubsection{Partial (projected) density of states}

[Nick Papior (nickpapior)]

Would it suffice to add a line:

"Note that DOS.kgrid.? does not influence the k-points in the EIG file, i.e. kgrid.? determines the sampled eigenvalues in the EIG file."

It is more that later it *could* be nice to create the EIG file based on the DOS.kgrid?

If you don't agree I can comment it out so it is easy to add later?

[Alberto Garcia (albertog)]

Hi Nick,

As a compromise, I have written the following (attached) for the dos section of the manual.
If you like it, please go ahead and merge the branch in the trunk.

  Best regards,

   Alberto

> On 28 Jun 2018, at 08:37, Nick Papior <email address hidden> wrote:
>
> Would it suffice to add a line:
>
> "Note that DOS.kgrid.? does not influence the k-points in the EIG file, i.e. kgrid.? determines the sampled eigenvalues in the EIG file."
>
> It is more that later it *could* be nice to create the EIG file based on the DOS.kgrid?
>
> If you don't agree I can comment it out so it is easy to add later?
> --
> https://code.launchpad.net/~nickpapior/siesta/trunk-kpoint-dos/+merge/348522
> You are requested to review the proposed merge of lp:~nickpapior/siesta/trunk-kpoint-dos into lp:siesta.

[lp:~nickpapior/siesta/trunk-kpoint-dos]

710. By Nick Papior on 2018-06-28

Added Alberto's suggestions for the documentation

I have moved the note into the DOS.kgrid specification because
I think it will be more highlighted.

=== modified file 'Docs/siesta.tex'
--- Docs/siesta.tex	2018-06-26 13:02:38 +0000
+++ Docs/siesta.tex	2018-06-28 08:26:38 +0000
@@ -3396,6 +3396,7 @@
 
 
 \subsection{\texorpdfstring{$k$}{k}-point sampling}
+\label{ssec:k-points}
 
 These are options for the $k$-point grid used in the SCF cycle. For
 other specialized grids, see Secs.~\ref{sec:macroscopic-polarization}
@@ -7655,33 +7656,62 @@
 There are several options to obtain the
 total density of states:
 \begin{itemize}
-\index{output!eigenvalues}
-\item The Hamiltonian eigenvalues for the SCF sampling $\vec k$ points can be
-dumped into SystemLabel.EIG in a format analogous to SystemLabel.bands,
-but without the kmin, kmax, emin, emax information, and without
-the abscissa. The \program{Eig2DOS}\index{Eig2DOS@\textsc{Eig2DOS}}
-postprocessing utility can be then used to obtain the density of
-states.\index{density of states}
-See the \fdf{WriteEigenvalues} descriptor.
-%
-\item As a side-product of a partial-density-of-states calculation
+  \index{output!eigenvalues}
+  
+  \item The Hamiltonian eigenvalues for the SCF sampling $\vec k$ points can be
+  dumped into \sysfile{EIG} in a format analogous to SystemLabel.bands,
+  but without the kmin, kmax, emin, emax information, and without
+  the abscissa. The \program{Eig2DOS}\index{Eig2DOS@\textsc{Eig2DOS}}
+  postprocessing utility can be then used to obtain the density of
+  states.\index{density of states}
+  See the \fdf{WriteEigenvalues} descriptor.
+
+  \item As a side-product of a partial-density-of-states calculation
   (see below)
-\item As one of the files produced by the \program{Util/COOP/mprop} during
+
+  \item As one of the files produced by the \program{Util/COOP/mprop} during
   the off-line analysis of the electronic structure. This method
   allows the flexibility of specifying energy ranges and resolutions
   at will, without re-running \siesta\ See Sec.~\ref{sec:coop}.
-\item Using the inertia-counting routines in the PEXSI solver (see Sec.~\ref{pexsi-dos}).
+
+  \item Using the inertia-counting routines in the PEXSI solver (see
+  Sec.~\ref{pexsi-dos}).
+  
 \end{itemize}
 
+The k-point specification for the partial and local density of states
+calculations described in the following two sections may optionally be
+given by 
+
+\begin{fdfentry}{DOS.kgrid.?}<kgrid.?>
+
+  The generic DOS k-grid specification.
+
+  See Sec.~\ref{ssec:k-points} for details. If \emph{any} of
+  \fdf*{DOS.kgrid.MonkhorstPack}, \fdf*{DOS.kgrid.Cutoff} or
+  \fdf*{DOS.kgrid.File} is present, they will be used, otherwise fall
+  back to the SCF k-point sampling (\fdf*{kgrid.?}).
+
+  \note \fdf{DOS.kgrid.?} options are the default values for
+  \fdf{ProjectedDensityOfStates} and \fdf{LocalDensityOfStates}, but
+  they do not affect the sampling used to generate the \sysfile{EIG}
+  file. This feature might be implemented in a later version.
+
+\end{fdfentry}
+
+
 \subsubsection{Partial (projected) density of states}
 
 There are two options to obtain the partial density of states
 \begin{itemize}
-\item Using the options below
-\item Using the \program{Util/COOP/mprop} program for the off-line analysis of
+  
+  \item Using the options below
+  
+  \item Using the \program{Util/COOP/mprop} program for the off-line analysis of
   the electronic structure in PDOS mode. This method allows the
   flexibility of specifying energy ranges, orbitals, and resolutions
   at will, without re-running \siesta. See Sec.~\ref{sec:coop}.
+  
 \end{itemize}
 
 \begin{fdfentry}{ProjectedDensityOfStates}[block]
@@ -7700,17 +7730,21 @@
         -20.00  10.00  0.200  500  eV
      %endblock ProjectedDensityOfStates
   \end{fdfexample}
+  Optionally one may start the line with \shell{EF} as this:
+  \begin{fdfexample}
+     %block ProjectedDensityOfStates
+        EF -20.00  10.00  0.200  500  eV
+     %endblock ProjectedDensityOfStates
+  \end{fdfexample}
+  This specifies the energies with respect to the Fermi-level.    
 
   By default the projected density of states is generated for the same
   grid of points in reciprocal space as used for the SCF calculation.
   However, a separate set of K-points, usually on a finer grid, can be
-  generated using one of the options \fdf{PDOS.kgrid.Cutoff} or
-  \fdf{PDOS.kgrid.MonkhorstPack}. The format of these options is
-  exactly the same as for \fdf{kgrid.Cutoff} and
-  \fdf{kgrid.MonkhorstPack}, respectively. Note that if a gamma
-  point calculation is being used in the SCF part, especially as part
-  of a geometry optimisation, and this is then to be run with a grid
-  of K-points for the PDOS calculation it is more efficient to run the
+  generated by using \fdf{PDOS.kgrid.?} Note that if a gamma point
+  calculation is being used in the SCF part, especially as part of a
+  geometry optimisation, and this is then to be run with a grid of
+  K-points for the PDOS calculation it is more efficient to run the
   SCF phase first and then restart to perform the PDOS evaluation
   using the density matrix saved from the SCF phase.
 
@@ -7740,6 +7774,18 @@
 
 \end{fdfentry}
 
+\begin{fdfentry}{PDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}>
+
+  This is PDOS only specification for the k-points. I.e. if one wishes
+  to use a specific k-point sampling. These options are equivalent to
+  the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and
+  \fdf{kgrid!File} options. Refer to them for additional details.
+
+  If \fdf{PDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is
+  checked, and if that does not exist then \fdf*{kgrid.?} options are
+  used.
+
+\end{fdfentry}
 
 
 \subsubsection{Local density of states}
@@ -7767,11 +7813,36 @@
      %endblock LocalDensityOfStates
   \end{fdfexample}
 
+  One may optionally write \shell{EF} as the first word to specify that
+  the energies are with respect to the Fermi level
+  \begin{fdfexample}
+     %block LocalDensityOfStates
+       EF -3.50  0.00   eV
+     %endblock LocalDensityOfStates
+  \end{fdfexample}
+  would calculate the LDOS from $-3.5\,\mathrm{eV}$ below the
+  Fermi-level up to the Fermi-level.
+
+  One may use \fdf{LDOS.kgrid.?} to fine-tune the k-point sampling in
+  the LDOS calculation.
+  
   \note the two energies of the range must be ordered, with lowest
   first.
 
 \end{fdfentry}
 
+\begin{fdfentry}{LDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}>
+
+  This is LDOS only specification for the k-points. I.e. if one wishes
+  to use a specific k-point sampling. These options are equivalent to
+  the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and
+  \fdf{kgrid!File} options. Refer to them for additional details.
+
+  If \fdf{LDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is
+  checked, if that does not exist then \fdf*{kgrid.?} are used.
+
+\end{fdfentry}
+
 
 
 \subsection{Options for chemical analysis}

=== modified file 'Src/Makefile'
--- Src/Makefile	2018-06-26 14:07:08 +0000
+++ Src/Makefile	2018-06-28 08:26:38 +0000
@@ -103,7 +103,6 @@
 	savepsi.o shaper.o timer_tree.o timer.o \
 	vmb.o vmat.o vmatsp.o volcel.o \
         cgvc.o cgvc_zmatrix.o m_convergence.o \
-	kpoint_t.o kpoint_scf.o kpoint_pdos.o \
         iocg.o ioeig.o iofa.o iokp.o iomd.o typecell.o \
         ofc.o poison.o readsp.o radfft.o \
 	write_md_record.o find_kgrid.o proximity_check.o\
@@ -170,6 +169,8 @@
 	m_evolve.o cranknic_evolk.o cranknic_evolg.o sankey_change_basis.o m_iotddft.o \
 	m_matdiag.o m_matswinvers.o iotdxv.o  m_inversemm.o
 
+OBJS += kpoint_t.o kpoint_scf.o kpoint_dos.o kpoint_pdos.o kpoint_ldos.o
+
 OBJS += init_output.o
 
 # Diagonalization algorithm
@@ -729,14 +730,6 @@
 fft.o: alloc.o fft1d.o m_timer.o mesh.o parallel.o parallelsubs.o precision.o
 fft.o: sys.o
 fft1d.o: parallel.o precision.o sys.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o sys.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o m_dipol.o m_energies.o m_forces.o
@@ -795,7 +788,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: precision.o sys.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -808,9 +805,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o m_cite.o parallel.o
 ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o m_energies.o
-local_DOS.o: m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o siesta_geom.o
-local_DOS.o: siesta_options.o sparse_matrices.o sys.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o
+local_DOS.o: parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o sys.o units.o
 m_broyddj.o: alloc.o m_mpi_utils.o parallel.o precision.o sys.o
 m_broyddj_nocomm.o: alloc.o parallel.o precision.o sys.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -1151,8 +1149,6 @@
 normalize_dm.o: siesta_options.o sparse_matrices.o sys.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o parallel.o
@@ -1192,8 +1188,8 @@
 print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
-projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o m_eo.o m_spin.o
-projected_DOS.o: parallel.o precision.o siesta_geom.o siesta_options.o
+projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o m_energies.o
+projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_options.o
 projected_DOS.o: sparse_matrices.o sys.o units.o
 propor.o: precision.o sys.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -1271,10 +1267,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -1292,15 +1290,16 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o m_check_walltime.o m_cite.o m_energies.o
-siesta_init.o: m_eo.o m_fixed.o m_forces.o m_iostruct.o m_mpi_utils.o
-siesta_init.o: m_new_dm.o m_rmaxh.o m_spin.o m_steps.o m_supercell.o m_timer.o
-siesta_init.o: m_wallclock.o metaforce.o molecularmechanics.o object_debug.o
-siesta_init.o: parallel.o parallelsubs.o projected_DOS.o siesta_cmlsubs.o
-siesta_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o
-siesta_init.o: struct_init.o sys.o timer.o timestamp.o ts_init.o units.o
-siesta_init.o: writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: sys.o timer.o timestamp.o ts_init.o units.o writewave.o
+siesta_init.o: zmatrix.o
 siesta_master.o: iopipes.o iosockets.o precision.o sys.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -1355,8 +1354,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1444,6 +1443,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Src/compute_dm.F'
--- Src/compute_dm.F	2018-06-26 13:02:38 +0000
+++ Src/compute_dm.F	2018-06-28 08:26:38 +0000
@@ -23,7 +23,7 @@
       use atomlist, only: qa, lasto, iphorb, iaorb, no_u, no_s, indxuo, 
      &                    qtot, Qtots, no_l
       use sys, only: die, bye
-      use kpoint_scf_m, only: kpoints_scf, gamma_scf
+      use kpoint_scf_m, only: kpoint_scf, gamma_scf
       use m_energies,   only: Ebs, Ecorrec, Entropy, DE_NEGF
       use m_energies,   only: Ef, Efs
       use m_rmaxh
@@ -179,7 +179,7 @@
      &              numh, listhptr, listh, numh, listhptr, listh, 
      &              H, S, qtot, fixspin, qtots, temp, e1, e2,
      $              xijo, indxuo, gamma_SCF,
-     &              kpoints_scf%N, kpoints_scf%k, kpoints_scf%w,
+     &              kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
      &              eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
      &              occtol, iscf, neigwanted)
         Ecorrec = 0.0_dp
@@ -214,7 +214,7 @@
           call zminim(.false., PreviousCallDiagon, iscf, istp, no_l,
      &                 spin%H, no_u, maxnh, numh, listhptr, listh, Dscf,
      &                 eta, qtots, no_s, xijo, indxuo,
-     &                 kpoints_scf%N, kpoints_scf%k, kpoints_scf%w,
+     &                 kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
      &                 H, S, H_kin)
         end if
         Ecorrec = 0.0_dp
@@ -240,7 +240,7 @@
      &              numh, listhptr, listh, numh, listhptr, listh,
      &              H, S, qtot, fixspin, qtots, temp, e1, e2,
      $              xijo, indxuo, gamma_SCF,
-     &              kpoints_scf%N, kpoints_scf%k, kpoints_scf%w,
+     &              kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
      &              eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
      &              occtol, iscf, neigwanted)
 

=== modified file 'Src/cranknic_evolk.F90'
--- Src/cranknic_evolk.F90	2018-05-24 19:58:35 +0000
+++ Src/cranknic_evolk.F90	2018-06-28 08:26:38 +0000
@@ -32,7 +32,7 @@
   USE sparse_matrices,       ONLY: H, S, numh, listh, listhptr, xijo, Dscf
   USE atomlist,              ONLY: no_u, no_l, indxuo
   USE m_spin,                ONLY: nspin
-  USE kpoint_scf_m,          ONLY: kpoints_scf
+  USE kpoint_scf_m,          ONLY: kpoint_scf
   USE wavefunctions,         ONLY: compute_tddm, wavef_ms, complx_0, complx_1
   USE m_energies,            ONLY: etot 
   USE m_eo,                  ONLY: qo, eo
@@ -64,7 +64,7 @@
   call timer( 'cn_evolk', 1)
   ! 
   !
-  DO ik = 1,kpoints_scf%N
+  DO ik = 1,kpoint_scf%N
     DO ispin =1,nspin
       call m_allocate ( Hauxms, no_u, no_u, m_storage)
       call m_allocate ( Sauxms, no_u, no_u, m_storage)
@@ -76,8 +76,8 @@
           ind  = listhptr(i) + j
           juo  = listh(ind)
           jo   = indxuo (juo)
-          kxij = kpoints_scf%k(1,ik)*xijo(1,ind) + kpoints_scf%k(2,ik)*xijo(2,ind) + &
-                 kpoints_scf%k(3,ik)*xijo(3,ind)
+          kxij = kpoint_scf%k(1,ik)*xijo(1,ind) + kpoint_scf%k(2,ik)*xijo(2,ind) + &
+                 kpoint_scf%k(3,ik)*xijo(3,ind)
          ckxij =  cos(kxij)
          skxij = -sin(kxij)
          cvar1 = cmplx(H(ind,ispin)*ckxij,H(ind,ispin)*skxij,dp)
@@ -132,7 +132,7 @@
 
  USE wavefunctions
  USE m_spin,                ONLY: nspin
- USE kpoint_scf_m,          ONLY: kpoints_scf
+ USE kpoint_scf_m,          ONLY: kpoint_scf
  USE cranknic_evolg,        ONLY: Uphi
  USE atomlist,              ONLY: no_u
  USE MatrixSwitch
@@ -165,14 +165,14 @@
    ENDIF
  
    IF(extrapol_H_tdks) THEN
-     ALLOCATE(firstimeK(kpoints_scf%N, nspin))
-     ALLOCATE(Hsave(kpoints_scf%N, nspin))
-     DO i=1,kpoints_scf%N
+     ALLOCATE(firstimeK(kpoint_scf%N, nspin))
+     ALLOCATE(Hsave(kpoint_scf%N, nspin))
+     DO i=1,kpoint_scf%N
        DO j=1,nspin
          call m_allocate (Hsave(i,j),no_u, no_u, m_storage) 
        END DO
      END DO
-   firstimeK(1:kpoints_scf%N,1:nspin) = .true.
+   firstimeK(1:kpoint_scf%N,1:nspin) = .true.
    END IF
  
    firsttime = .false.

=== modified file 'Src/final_H_f_stress.F'
--- Src/final_H_f_stress.F	2018-06-26 13:02:38 +0000
+++ Src/final_H_f_stress.F	2018-06-28 08:26:38 +0000
@@ -68,7 +68,7 @@
       use sparse_matrices, only: H_2D, S_1D
       use files,        only : label_length
       use m_ts_options, only : TS_HS_save
-      use ts_kpoint_scf_m, only: ts_kpoints_scf, ts_gamma_scf
+      use ts_kpoint_scf_m, only: ts_kpoint_scf, ts_gamma_scf
       use m_ts_io,      only : ts_write_TSHS,fname_TSHS, FC_index
 
 #ifdef FINAL_CHECK_HS
@@ -333,7 +333,7 @@
          call ts_write_tshs(fname, .false., not_using_auxcell,
      &        ts_Gamma_scf,
      &        ucell, nsc, isc_off, na_u, no_s, spin%H, 
-     &        ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
+     &        ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ,
      &        xa, lasto, 
      &        H_2D, S_1D, indxuo,
      &        Ef, Qtot, Temp, istep, 0)
@@ -353,7 +353,7 @@
             call ts_write_tshs(fname, .false.,
      &           not_using_auxcell, ts_Gamma_scf,
      &           ucell, nsc, isc_off, na_u, no_s, spin%H, 
-     &           ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
+     &           ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ,
      &           xa, lasto, 
      &           H_2D, S_1D, indxuo,
      &           Ef, Qtot, Temp, io_istep, io_ia1)
@@ -362,7 +362,7 @@
             call ts_write_tshs(fname, .false.,
      &           not_using_auxcell, ts_Gamma_scf,
      &           ucell, nsc, isc_off, na_u, no_s, spin%H,
-     &           ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ,
+     &           ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ,
      &           xa, lasto,
      &           H_2D, S_1D, indxuo,
      &           Ef, Qtot, Temp, 0, 0)

=== added file 'Src/kpoint_dos.F90'
--- Src/kpoint_dos.F90	1970-01-01 00:00:00 +0000
+++ Src/kpoint_dos.F90	2018-06-28 08:26:38 +0000
@@ -0,0 +1,63 @@
+! ---
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt .
+! See Docs/Contributors.txt for a list of contributors.
+! ---
+module kpoint_dos_m
+  !
+  ! Contains data structures and routines to deal with the kpoint-grid
+  ! for all DOS related quantities, PDOS, LDOS and EIG-DOS.
+  ! Other uses (bands, optical, polarization) have their own structures.
+  !
+  use precision, only : dp
+  
+  ! The k-point-type
+  use kpoint_t_m
+
+  implicit none
+
+  public :: setup_kpoint_dos
+  public :: reset_kpoint_dos
+  public :: kpoints_dos
+  public :: gamma_dos
+
+  private
+
+  logical, save :: gamma_dos
+  type(kpoint_t), save :: kpoints_dos
+
+contains
+
+  subroutine setup_kpoint_dos( ucell )
+    use parallel, only: Node
+    use siesta_options, only: writek
+    use m_spin, only: TrSym
+
+    real(dp), intent(in) :: ucell(3,3)
+
+    ! First try and read the k-points
+    call kpoint_read(kpoints_dos, 'DOS', ucell, TrSym)
+
+    if ( kpoints_dos%method == K_METHOD_NONE ) then
+
+      ! The user hasn't specified a specific DOS k-point sampling.
+      call kpoint_delete(kpoints_dos)
+      call kpoint_read(kpoints_dos, '', ucell, TrSym)
+
+    end if
+
+    gamma_dos = (kpoints_dos%N == 1 .and. &
+        dot_product(kpoints_dos%k(:,1),kpoints_dos%k(:,1)) < 1.0e-20_dp)
+
+  end subroutine setup_kpoint_dos
+
+  subroutine reset_kpoint_dos()
+
+    call kpoint_delete(kpoints_dos)
+    gamma_DOS = .true.
+    
+  end subroutine reset_kpoint_dos
+  
+end module kpoint_dos_m

=== added file 'Src/kpoint_ldos.F90'
--- Src/kpoint_ldos.F90	1970-01-01 00:00:00 +0000
+++ Src/kpoint_ldos.F90	2018-06-28 08:26:38 +0000
@@ -0,0 +1,83 @@
+! ---
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt .
+! See Docs/Contributors.txt for a list of contributors.
+! ---
+module kpoint_ldos_m
+  !
+  ! Contains data structures and routines to deal with the kpoint-grid
+  ! only for the LDOS kgrid.
+  ! Other uses (bands, optical, polarization) have their own structures.
+  !
+  use precision, only : dp
+  
+  ! The k-point-type
+  use kpoint_t_m
+
+  implicit none
+
+  public :: setup_kpoint_ldos
+  public :: reset_kpoint_ldos
+  public :: kpoint_ldos
+  public :: gamma_ldos
+
+  private
+
+  logical, save :: gamma_ldos
+  type(kpoint_t), save :: kpoint_ldos
+
+contains
+
+  subroutine setup_kpoint_ldos( ucell )
+    use parallel, only: Node
+    use siesta_options, only: writek
+    use m_spin, only: TrSym
+    use kpoint_dos_m, only: setup_kpoint_dos, kpoints_dos, gamma_dos
+
+    real(dp), intent(in) :: ucell(3,3)
+
+    ! First try and read the k-points
+    call kpoint_read(kpoint_ldos, 'LDOS', ucell, TrSym)
+
+    if ( kpoint_ldos%method == K_METHOD_NONE ) then
+      ! Default to the DOS related quantity
+
+      if ( kpoints_DOS%N == 0 ) &
+          call setup_kpoint_dos( ucell )
+      
+      call kpoint_associate(kpoint_ldos, kpoints_dos)
+      gamma_ldos = gamma_dos
+
+    else
+
+      gamma_ldos = (kpoint_ldos%N == 1 .and. &
+          dot_product(kpoint_ldos%k(:,1),kpoint_ldos%k(:,1)) < 1.0e-20_dp)
+
+    end if
+    
+    ! Quick-return if non-IO
+    if ( Node /= 0 ) return
+    
+    ! Write to XML file
+    call kpoint_write_stdout(kpoint_ldos, writek, 'LDOS')
+    call kpoint_write_xml(kpoint_ldos, 'LDOS')
+    call kpoint_write_file(kpoint_ldos, 'LDOS.KP')
+      
+  end subroutine setup_kpoint_ldos
+
+  subroutine reset_kpoint_ldos()
+    use kpoint_dos_m, only: kpoints_dos
+
+    if ( kpoint_associated(kpoint_ldos, kpoints_DOS) ) then
+      call kpoint_nullify(kpoint_ldos)
+    else
+      call kpoint_delete(kpoint_ldos)
+    end if
+    gamma_LDOS = .true.
+    
+  end subroutine reset_kpoint_ldos
+
+  
+end module kpoint_ldos_m

=== modified file 'Src/kpoint_pdos.F90'
--- Src/kpoint_pdos.F90	2018-05-25 11:12:14 +0000
+++ Src/kpoint_pdos.F90	2018-06-28 08:26:38 +0000
@@ -8,7 +8,7 @@
 module kpoint_pdos_m
   !
   ! Contains data structures and routines to deal with the kpoint-grid
-  ! for the self-consistent calculation
+  ! only for the PDOS kgrid.
   ! Other uses (bands, optical, polarization) have their own structures.
   !
   use precision, only : dp
@@ -19,13 +19,14 @@
   implicit none
 
   public :: setup_kpoint_pdos
-  public :: kpoints_pdos
+  public :: reset_kpoint_pdos
+  public :: kpoint_pdos
   public :: gamma_pdos
 
   private
 
   logical, save :: gamma_pdos
-  type(kpoint_t), save :: kpoints_pdos
+  type(kpoint_t), save :: kpoint_pdos
 
 contains
 
@@ -33,31 +34,49 @@
     use parallel, only: Node
     use siesta_options, only: writek
     use m_spin, only: TrSym
+    use kpoint_dos_m, only: setup_kpoint_dos, kpoints_dos, gamma_dos
 
     real(dp), intent(in) :: ucell(3,3)
 
     ! First try and read the k-points
-    call kpoint_read(kpoints_pdos, 'PDOS', ucell, TrSym)
-
-    if ( kpoints_pdos%method == K_METHOD_NONE ) then
-
-      ! The user hasn't specified a specific PDOS k-point sampling.
-      call kpoint_delete(kpoints_pdos)
-      call kpoint_read(kpoints_pdos, '', ucell, TrSym)
+    call kpoint_read(kpoint_pdos, 'PDOS', ucell, TrSym)
+
+    if ( kpoint_pdos%method == K_METHOD_NONE ) then
+      ! Default to the DOS related quantity
+
+      if ( kpoints_DOS%N == 0 ) &
+          call setup_kpoint_dos( ucell )
+
+      call kpoint_associate(kpoint_pdos, kpoints_dos)
+      gamma_pdos = gamma_dos
+
+    else
+
+      gamma_pdos = (kpoint_pdos%N == 1 .and. &
+          dot_product(kpoint_pdos%k(:,1),kpoint_pdos%k(:,1)) < 1.0e-20_dp)
 
     end if
-
-    gamma_pdos = (kpoints_pdos%N == 1 .and. &
-        dot_product(kpoints_pdos%k(:,1),kpoints_pdos%k(:,1)) < 1.0e-20_dp)
-
+    
     ! Quick-return if non-IO
     if ( Node /= 0 ) return
-
+    
     ! Write to XML file
-    call kpoint_write_stdout(kpoints_pdos, writek, 'PDOS')
-    call kpoint_write_xml(kpoints_pdos, 'PDOS')
-    call kpoint_write_file(kpoints_pdos, 'PDOS.KP')
-
+    call kpoint_write_stdout(kpoint_pdos, writek, 'PDOS')
+    call kpoint_write_xml(kpoint_pdos, 'PDOS')
+    call kpoint_write_file(kpoint_pdos, 'PDOS.KP')
+      
   end subroutine setup_kpoint_pdos
+
+    subroutine reset_kpoint_pdos()
+    use kpoint_dos_m, only: kpoints_dos
+
+    if ( kpoint_associated(kpoint_pdos, kpoints_DOS) ) then
+      call kpoint_nullify(kpoint_pdos)
+    else
+      call kpoint_delete(kpoint_pdos)
+    end if
+    gamma_PDOS = .true.
+    
+  end subroutine reset_kpoint_pdos
   
 end module kpoint_pdos_m

=== modified file 'Src/kpoint_scf.F90'
--- Src/kpoint_scf.F90	2018-05-24 19:58:35 +0000
+++ Src/kpoint_scf.F90	2018-06-28 08:26:38 +0000
@@ -19,13 +19,14 @@
   implicit none
 
   public :: setup_kpoint_scf
-  public :: kpoints_scf
+  public :: reset_kpoint_scf
+  public :: kpoint_scf
   public :: gamma_scf
   
   private
 
   logical, save :: gamma_scf
-  type(kpoint_t), save :: kpoints_scf
+  type(kpoint_t), save :: kpoint_scf
 
 contains
 
@@ -36,18 +37,25 @@
 
     real(dp), intent(in) :: ucell(3,3)
 
-    call kpoint_read(kpoints_scf, '', ucell, TrSym)
+    call kpoint_read(kpoint_scf, '', ucell, TrSym)
 
-    gamma_scf = (kpoints_scf%N == 1 .and. &
-        dot_product(kpoints_scf%k(:,1),kpoints_scf%k(:,1)) < 1.0e-20_dp)
+    gamma_scf = (kpoint_scf%N == 1 .and. &
+        dot_product(kpoint_scf%k(:,1),kpoint_scf%k(:,1)) < 1.0e-20_dp)
 
     ! Quick-return if non-IO
     if ( Node /= 0 ) return
 
-    call kpoint_write_stdout(kpoints_scf, all=writek)
-    call kpoint_write_xml(kpoints_scf)
-    call kpoint_write_file(kpoints_scf, 'KP')
+    call kpoint_write_stdout(kpoint_scf, all=writek)
+    call kpoint_write_xml(kpoint_scf)
+    call kpoint_write_file(kpoint_scf, 'KP')
 
   end subroutine setup_kpoint_scf
-  
+
+  subroutine reset_kpoint_scf()
+
+    call kpoint_delete(kpoint_scf)
+    gamma_scf = .true.
+    
+  end subroutine reset_kpoint_scf
+
 end module kpoint_scf_m

=== removed file 'Src/local_DOS.F'
--- Src/local_DOS.F	2018-06-26 13:02:38 +0000
+++ Src/local_DOS.F	1970-01-01 00:00:00 +0000
@@ -1,111 +0,0 @@
-! ---
-! Copyright (C) 1996-2016	The SIESTA group
-!  This file is distributed under the terms of the
-!  GNU General Public License: see COPYING in the top directory
-!  or http://www.gnu.org/copyleft/gpl.txt .
-! See Docs/Contributors.txt for a list of contributors.
-! ---
-
-      MODULE m_local_DOS
-      private
-      public :: local_DOS
-
-      CONTAINS
-
-      subroutine local_DOS( )
-      use m_energies
-
-      use sparse_matrices
-      USE siesta_options
-      use siesta_geom
-      use atomlist,       only: indxuo, indxua           
-      use atomlist,       only: qtot, qtots, no_u, no_l
-      use atomlist,       only: iphorb                   
-      use atomlist,       only: datm, no_s, iaorb        
-      use fdf
-      use sys,            only: die                      
-      use files,          only: slabel     ! system label
-      use files,          only: filesOut_t ! derived type for output file names
-      use kpoint_scf_m, only: kpoints_scf, gamma_scf
-      use parallel,       only: IOnode                   
-      use files,          only : label_length            
-      use m_ntm
-      use m_forces,       only: fa
-      use m_energies,     only: Ef, Efs
-      use m_eo
-      use m_spin,         only: nspin
-      use m_spin,         only: spinor_dim 
-      use m_diagon,       only: diagon
-      use m_dhscf,        only: dhscf
-      implicit none
-
-      integer :: dummy_iscf = 1
-
-      real(dp):: e1  ! Lower bound of energy range
-      real(dp):: e2  ! Upper bound of energy range
-
-      real(dp)  :: dummy_str(3,3), dummy_strl(3,3)  ! for dhscf call
-      real(dp)  :: dummy_dipol(3)
-
-      real(dp)  :: factor, g2max, dummy_Entrop
-      logical   :: genlogic   ! Generate local density of states?
-
-      type(block_fdf)            :: bfdf
-      type(parsed_line), pointer :: pline
-      type(filesOut_t)           :: filesOut  ! blank output file names
-
-#ifdef DEBUG
-      call write_debug( '  PRE local_DOS' )
-#endif
-! Find local density of states
-      genlogic = fdf_block('LocalDensityOfStates',bfdf)
-
-      if ( genlogic ) then
-
-! Find the desired energy range
-        if (.not. fdf_bline(bfdf,pline))
-     .    call die('local_DOS: ERROR in LocalDensityOfStates block')
-        if (.not. fdf_bmatch(pline,'vvn'))
-     .    call die("Wrong format in LocalDensityofStates")
-        factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' )
-        e1 = fdf_bvalues(pline,1)*factor
-        e2 = fdf_bvalues(pline,2)*factor
-
-        !Find the density matrix for states between e1 and e2
-        if ((isolve .eq. SOLVE_DIAGON) .or.
-     .      ((isolve .eq. SOLVE_MINIM) .and.
-     .       minim_calc_eigenvalues)) then
-          call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u,
-     .                numh, listhptr, listh, numh, listhptr, listh, 
-     .                H, S, qtot, fixspin, qtots, temp, e1, e2,
-     .                xijo, indxuo, gamma_SCF,
-     .                kpoints_scf%N, kpoints_scf%k, kpoints_scf%w,
-     .                eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u,
-     .                occtol, dummy_iscf, neigwanted)
-
-          !Find the LDOS in the real space mesh
-          filesOut%rho = trim(slabel) // '.LDOS'
-          g2max = g2cut
-          call dhscf( nspin, no_s, iaorb, iphorb, no_l,
-     .              no_u, na_u, na_s, isa, xa_last, indxua, 
-     .              ntm, 0, 0, 0, filesOut,
-     .              maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H,
-     .              Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, Exc, Dxc,
-     .              dummy_dipol, dummy_str, fa, dummy_strl )
-                    ! next to last argument is dummy here,
-                    ! as no forces are calculated
-                    ! todo: make all these optional
-        else
-          if (IOnode)  write(6,*)
-     .       'siesta: ERROR: LDOS implemented only with diagon'
-        endif
-
-      endif ! genlogic
-
-
-#ifdef DEBUG
-      call write_debug( '  POS local_DOS' )
-#endif
-      END subroutine local_DOS
-
-      END module m_local_DOS

=== added file 'Src/local_DOS.F90'
--- Src/local_DOS.F90	1970-01-01 00:00:00 +0000
+++ Src/local_DOS.F90	2018-06-28 08:26:38 +0000
@@ -0,0 +1,176 @@
+! ---
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt .
+! See Docs/Contributors.txt for a list of contributors.
+! ---
+
+module m_local_DOS
+
+  implicit none
+  private
+
+  public :: init_local_DOS
+  public :: local_DOS
+
+contains
+
+  subroutine init_local_DOS( ucell )
+
+    use precision, only: dp
+    use siesta_options
+    use fdf,         only: fdf_block, block_fdf
+    use kpoint_ldos_m, only: setup_kpoint_ldos
+    use parallel,    only: IOnode
+
+    real(dp), intent(in) :: ucell(3,3)
+    type(block_fdf) :: bfdf
+
+    !-------------------------------------------------------------------------BEGIN
+    !     Compute the projected density of states
+    do_ldos = fdf_block('LocalDensityOfStates', bfdf)
+    if ( .not. do_ldos ) return
+
+    if ( isolve /= SOLVE_DIAGON ) then
+      if (.not.((isolve == SOLVE_MINIM).and. minim_calc_eigenvalues)) then
+        if (IONode) then
+          write(*,*) 'siesta: ERROR: LDOS implemented only with diagon'
+        end if
+        do_ldos = .false.
+      end if
+    end if
+
+    if ( .not. do_ldos ) return
+
+    call setup_kpoint_ldos( ucell )
+      
+  end subroutine init_local_DOS
+
+  subroutine local_DOS( )
+
+    use units, only: eV
+    use alloc, only: re_alloc
+    use m_energies
+    use sparse_matrices
+    use siesta_options
+    use siesta_geom
+    use atomlist,       only: indxuo, indxua           
+    use atomlist,       only: qtot, qtots, no_u, no_l
+    use atomlist,       only: iphorb                   
+    use atomlist,       only: datm, no_s, iaorb        
+    use fdf
+    use sys,            only: die                      
+    use files,          only: slabel     ! system label
+    use files,          only: filesOut_t ! derived type for output file names
+    use kpoint_scf_m, only: kpoint_scf
+    use kpoint_ldos_m, only: kpoint_ldos, gamma_ldos
+    use parallel,       only: IOnode                   
+    use files,          only : label_length            
+    use m_ntm
+    use m_forces,       only: fa
+    use m_energies,     only: Ef, Efs
+    use m_eo
+    use m_spin,         only: nspin
+    use m_spin,         only: spinor_dim 
+    use m_diagon,       only: diagon
+    use m_dhscf,        only: dhscf
+
+    integer :: dummy_iscf = 1
+
+    real(dp):: e1  ! Lower bound of energy range
+    real(dp):: e2  ! Upper bound of energy range
+
+    real(dp)  :: dummy_str(3,3), dummy_strl(3,3)  ! for dhscf call
+    real(dp)  :: dummy_dipol(3)
+
+    real(dp)  :: factor, g2max, dummy_Entrop
+
+    type(block_fdf)            :: bfdf
+    type(parsed_line), pointer :: pline
+    type(filesOut_t)           :: filesOut  ! blank output file names
+
+    if ( .not. do_ldos ) return
+
+#ifdef DEBUG
+    call write_debug( '  PRE local_DOS' )
+#endif
+
+    ! Find local density of states
+    if ( fdf_block('LocalDensityOfStates',bfdf) ) then
+
+      ! Find the desired energy range
+      if (.not. fdf_bline(bfdf,pline)) &
+          call die('local_DOS: ERROR in LocalDensityOfStates block')
+
+      if ( IONode ) write(*,'(/a)') 'siesta: LDOS info'
+
+      if ( fdf_bmatch(pline, 'nvvn') ) then
+        ! EF e1 e2 unit
+        if ( .not. leqi(fdf_bnames(pline,1), 'Ef') ) then
+          call die('local_DOS: ERROR in LocalDensityOfStates block, first name *must* be EF or not set')
+        end if
+        if ( IONode ) &
+            write(*,'(a)') 'siesta: Shifting energies with respect to Fermi-level'
+        
+        factor = fdf_convfac( fdf_bnames(pline,2), 'Ry' )
+        e1 = fdf_bvalues(pline,1)*factor + Ef 
+        e2 = fdf_bvalues(pline,2)*factor + Ef
+        
+      else if ( fdf_bmatch(pline, 'vvn') ) then
+        
+        factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' )
+        e1 = fdf_bvalues(pline,1)*factor
+        e2 = fdf_bvalues(pline,2)*factor
+        
+      else
+        call die('local_DOS: ERROR in LocalDensityOfStates block!')
+      end if
+      
+      if ( IONode ) then
+        write(*,'(a,tr1,f8.3," -- ",f8.3)') 'siesta: E1 -- E2 [eV]:', e1/eV, e2/eV
+      end if
+
+      ! If the k points have been set specifically for the LDOS then use this set
+      if ( kpoint_ldos%N > kpoint_scf%N ) then
+        call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoint_ldos%N,name="eo", &
+            routine="local_dos")
+        call re_alloc(qo,1,no_u,1,spinor_dim,1,kpoint_ldos%N,name="qo", &
+            routine="local_dos")
+      end if
+
+      ! Find the density matrix for states between e1 and e2
+      call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u, &
+          numh, listhptr, listh, numh, listhptr, listh, &
+          H, S, qtot, fixspin, qtots, temp, e1, e2, &
+          xijo, indxuo, gamma_ldos, &
+          kpoint_ldos%N, kpoint_ldos%k, kpoint_ldos%w, &
+          eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, &
+          occtol, dummy_iscf, neigwanted)
+
+      ! Find the LDOS in the real space mesh
+      filesOut%rho = trim(slabel) // '.LDOS'
+      g2max = g2cut
+      call dhscf( nspin, no_s, iaorb, iphorb, no_l, &
+          no_u, na_u, na_s, isa, xa_last, indxua, &
+          ntm, 0, 0, 0, filesOut, &
+          maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H, &
+          Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, Exc, Dxc, &
+          dummy_dipol, dummy_str, fa, dummy_strl )
+      
+      ! next to last argument is dummy here,
+      ! as no forces are calculated
+      ! todo: make all these optional
+
+    else
+
+      call die('LDOS: something went terribly wrong')
+
+    end if
+
+#ifdef DEBUG
+    call write_debug( '  POS local_DOS' )
+#endif
+  end subroutine local_DOS
+
+end module m_local_DOS

=== modified file 'Src/m_initwf.F90'
--- Src/m_initwf.F90	2018-06-26 13:02:38 +0000
+++ Src/m_initwf.F90	2018-06-28 08:26:38 +0000
@@ -76,7 +76,7 @@
       use fdf
       use densematrix,     only : Haux, Saux, psi
       use sparse_matrices, only : maxnh
-      use kpoint_scf_m,    only : kpoints_scf, gamma_scf
+      use kpoint_scf_m,    only : kpoint_scf, gamma_scf
       use atomlist,        only : no_s, no_l, no_u, qtot, indxuo
       use m_spin,          only : nspin
       use alloc
@@ -161,10 +161,10 @@
       call re_alloc(psi,1,npsi,name='psi',routine='initwf')
       allocate(muo(nuo),stat=mem_stat)
       call memory('A','I',nuo,'initwf',stat=mem_stat)
-      allocate(nocck(kpoints_scf%N,nspin),stat=mem_stat)
-      call memory('A','I',kpoints_scf%N*nspin,'initwf',stat=mem_stat)
-      allocate(occup(no_u,nspin,kpoints_scf%N),stat=mem_stat)
-      call memory('A','L',nuo*kpoints_scf%N*nspin,'initwf',stat=mem_stat)
+      allocate(nocck(kpoint_scf%N,nspin),stat=mem_stat)
+      call memory('A','I',kpoint_scf%N*nspin,'initwf',stat=mem_stat)
+      allocate(occup(no_u,nspin,kpoint_scf%N),stat=mem_stat)
+      call memory('A','L',nuo*kpoint_scf%N*nspin,'initwf',stat=mem_stat)
 !     Check indxuo .......................................................
       do iuo = 1,nuo
         muo(iuo) = 0
@@ -197,7 +197,7 @@
 !     evolved by integrating TDKS equations.                                  !
 ! ............................................................................!
       temp=1.0d-6
-      call fermid( nspin, nspin, kpoints_scf%N, kpoints_scf%w, no_u, no_u, eo, &
+      call fermid( nspin, nspin, kpoint_scf%N, kpoint_scf%w, no_u, no_u, eo, &
                    temp, qtot, qo, ef, entrp )
       nocc(1) = 0
       nocc(2) = 0
@@ -205,26 +205,26 @@
       degen= .false.
       !
       !
-      do ik=1,kpoints_scf%N
+      do ik=1,kpoint_scf%N
         do ispin=1,nspin
           nocck(ik,ispin)=0
           do io=1,no_u
             occup(io,ispin,ik)=.false.
-            if(dabs(qo(io,ispin,ik)-2.0d0*kpoints_scf%w(ik)/nspin).le.    &
-               1.0d-2*dabs(2.0d0**kpoints_scf%w(ik)/nspin))  then
+            if(dabs(qo(io,ispin,ik)-2.0d0*kpoint_scf%w(ik)/nspin).le.    &
+               1.0d-2*dabs(2.0d0**kpoint_scf%w(ik)/nspin))  then
               nocc(ispin)=nocc(ispin)+1
               nocck(ik,ispin)=nocck(ik,ispin)+1
 !             Accounting the number of electrons corresponding the states being marked
 !             as occupied.
-              nelect=nelect+dabs(2.0d0*kpoints_scf%w(ik)/nspin)
+              nelect=nelect+dabs(2.0d0*kpoint_scf%w(ik)/nspin)
               occup(io,ispin,ik)=.true.
             else
-              if ( dabs( qo(io,ispin,ik)) .gt.1.0d-2*dabs(2.0d0*kpoints_scf%w(ik)/nspin)) then
+              if ( dabs( qo(io,ispin,ik)) .gt.1.0d-2*dabs(2.0d0*kpoint_scf%w(ik)/nspin)) then
                 IF (Node .eq. 0) THEN
                   IF(.not. degen) write(6,fmt="(/,a,tr3,a,tr3,a,tr3,a)") "initwf:","ik", &
                          "occupancy","maximum occupancy"
                   write(6,"(tr2,I10,tr3,f8.6,tr4,f8.6)") ik, qo(io,ispin,ik), &
-                         2.0d0*kpoints_scf%w(ik)/nspin
+                         2.0d0*kpoint_scf%w(ik)/nspin
                 END IF
                 degen = .true.  
               end if
@@ -257,8 +257,8 @@
 #else
       m_storage='szden'
 #endif
-      allocate(wavef_ms(1:kpoints_scf%N,1:nspin)) ! allocate (nkpnt*npsin) matrices inside wavef_ms
-      do i=1,kpoints_scf%N !for every value of nkpnt and nspin, allocate a matrix of size (no_u x nocck(i,j))
+      allocate(wavef_ms(1:kpoint_scf%N,1:nspin)) ! allocate (nkpnt*npsin) matrices inside wavef_ms
+      do i=1,kpoint_scf%N !for every value of nkpnt and nspin, allocate a matrix of size (no_u x nocck(i,j))
         do j=1,nspin
           call m_allocate(wavef_ms(i,j),no_u,nocck(i,j),m_storage)
         end do
@@ -269,7 +269,7 @@
                     Haux, Saux, psi, no_u, occup)
       else if (nspin.le.2 .and. .not.gamma_scf) then
           call diagkiwf( nspin, nuo, no_s, nspin, no_l, maxnh,                 &
-                         no_u, indxuo, kpoints_scf%N, kpoints_scf%k, Haux, Saux, &
+                         no_u, indxuo, kpoint_scf%N, kpoint_scf%k, Haux, Saux, &
                          psi, no_u, occup)
       else 
          call die('initwf: ERROR: non-collinear spin options for TDDFT not yet implemented')
@@ -277,7 +277,7 @@
 !     Write/save wavefunction in .TDWF file to use for TDDFT calculation.
       IF (Node .eq. 0) WRITE(6,'(a)') 'initwf: Saving wavefunctions & 
                   &in <systemlabel>.TDWF file.'
-      call  iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin)
+      call  iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin)
 !     Free local arrays
       call memory('D','I',size(muo),'initwf',stat=mem_stat)
       deallocate(muo,stat=mem_stat)

=== modified file 'Src/m_ncdf_siesta.F90'
--- Src/m_ncdf_siesta.F90	2018-06-26 13:02:38 +0000
+++ Src/m_ncdf_siesta.F90	2018-06-28 08:26:38 +0000
@@ -490,12 +490,12 @@
 
   subroutine cdf_save_settings(fname)
 
-    use kpoint_scf_m,   only: kpoints_scf
+    use kpoint_scf_m,   only: kpoint_scf
     use siesta_options, only: cdf_w_parallel
     use siesta_options, only: dDtol, dHtol, charnet, wmix, temp, g2cut
     use siesta_options, only: isolve
     use siesta_options, only: SOLVE_DIAGON, SOLVE_ORDERN, SOLVE_TRANSI
-    use ts_kpoint_scf_m, only: ts_kpoints_scf
+    use ts_kpoint_scf_m, only: ts_kpoint_scf
 
     character(len=*), intent(in) :: fname
     
@@ -508,8 +508,8 @@
     call ncdf_open_grp(ncdf,'SETTINGS',grp)
 
     ! Save settings
-    call ncdf_put_var(grp,'BZ',kpoints_scf%k_cell)
-    call ncdf_put_var(grp,'BZ_displ',kpoints_scf%k_displ)
+    call ncdf_put_var(grp,'BZ',kpoint_scf%k_cell)
+    call ncdf_put_var(grp,'BZ_displ',kpoint_scf%k_displ)
     call ncdf_put_var(grp,'DMTolerance',dDtol)
     call ncdf_put_var(grp,'HTolerance',dHtol)
     call ncdf_put_var(grp,'NetCharge',charnet)
@@ -523,8 +523,8 @@
     if ( isolve == SOLVE_TRANSI ) then
        call ncdf_open_grp(ncdf,'TRANSIESTA',grp)
 
-       call ncdf_put_var(grp,'BZ',ts_kpoints_scf%k_cell)
-       call ncdf_put_var(grp,'BZ_displ',ts_kpoints_scf%k_displ)
+       call ncdf_put_var(grp,'BZ',ts_kpoint_scf%k_cell)
+       call ncdf_put_var(grp,'BZ_displ',ts_kpoint_scf%k_displ)
 
     end if
 

=== modified file 'Src/m_transiesta.F90'
--- Src/m_transiesta.F90	2018-06-26 13:02:38 +0000
+++ Src/m_transiesta.F90	2018-06-28 08:26:38 +0000
@@ -58,7 +58,7 @@
     use class_OrbitalDistribution
     use class_Sparsity
 
-    use ts_kpoint_scf_m, only : ts_kpoints_scf, ts_gamma_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf, ts_gamma_scf
 
     use m_ts_electype
 
@@ -588,7 +588,7 @@
          end if
 
          if ( Elecs(iEl)%out_of_core ) then
-            call read_Green(uGF(iEl),Elecs(iEl), ts_kpoints_scf%N, NEn )
+            call read_Green(uGF(iEl),Elecs(iEl), ts_kpoint_scf%N, NEn )
          end if
          
       end do

=== modified file 'Src/m_ts_fullk.F90'
--- Src/m_ts_fullk.F90	2018-05-24 19:58:35 +0000
+++ Src/m_ts_fullk.F90	2018-06-28 08:26:38 +0000
@@ -96,7 +96,7 @@
     ! Self-energy expansion
     use m_ts_elec_se
 
-    use ts_kpoint_scf_m, only : ts_kpoints_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf
 
     use m_ts_options, only : Calc_Forces
     use m_ts_options, only : N_mu, mus
@@ -282,7 +282,7 @@
     end if
 
     ! start the itterators
-    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
+    call itt_init  (SpKp,end1=nspin,end2=ts_kpoint_scf%N)
     ! point to the index iterators
     call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
 
@@ -300,10 +300,10 @@
        end if
 
        ! Include spin factor and 1/(2\pi)
-       kpt(:) = ts_kpoints_scf%k(:,ikpt)
+       kpt(:) = ts_kpoint_scf%k(:,ikpt)
        ! create the k-point in reciprocal space
        call kpoint_convert(ucell,kpt,bkpt,1)
-       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
+       kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt)
        if ( nspin == 1 ) kw = kw * 2._dp
 
 #ifdef TRANSIESTA_TIMING

=== modified file 'Src/m_ts_mumpsk.F90'
--- Src/m_ts_mumpsk.F90	2018-05-24 19:58:35 +0000
+++ Src/m_ts_mumpsk.F90	2018-06-28 08:26:38 +0000
@@ -66,7 +66,7 @@
     ! Self-energy expansion
     use m_ts_elec_se
 
-    use ts_kpoint_scf_m, only : ts_kpoints_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf
 
     use m_ts_options, only : Calc_Forces
     use m_ts_options, only : N_mu, mus
@@ -236,7 +236,7 @@
     end if
 
     ! start the itterators
-    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
+    call itt_init  (SpKp,end1=nspin,end2=ts_kpoint_scf%N)
     ! point to the index iterators
     call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
 
@@ -252,10 +252,10 @@
        end if
 
        ! Include spin factor and 1/(2\pi)
-       kpt(:) = ts_kpoints_scf%k(:,ikpt)
+       kpt(:) = ts_kpoint_scf%k(:,ikpt)
        ! create the k-point in reciprocal space
        call kpoint_convert(ucell,kpt,bkpt,1)
-       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
+       kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt)
        if ( nspin == 1 ) kw = kw * 2._dp
 
        write(mum%ICNTL(1),'(/,a,i0,a,3(tr1,g10.4),/)') &

=== modified file 'Src/m_ts_trik.F90'
--- Src/m_ts_trik.F90	2018-05-24 19:58:35 +0000
+++ Src/m_ts_trik.F90	2018-06-28 08:26:38 +0000
@@ -72,7 +72,7 @@
     ! Self-energy expansion
     use m_ts_elec_se
 
-    use ts_kpoint_scf_m, only : ts_kpoints_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf
 
     use m_ts_options, only : Calc_Forces
     use m_ts_options, only : N_mu, mus
@@ -298,7 +298,7 @@
 
     
     ! start the itterators
-    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
+    call itt_init  (SpKp,end1=nspin,end2=ts_kpoint_scf%N)
     ! point to the index iterators
     call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
     
@@ -311,10 +311,10 @@
        end if
 
        ! Include spin factor and 1/(2\pi)
-       kpt(:) = ts_kpoints_scf%k(:,ikpt)
+       kpt(:) = ts_kpoint_scf%k(:,ikpt)
        ! create the k-point in reciprocal space
        call kpoint_convert(ucell,kpt,bkpt,1)
-       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
+       kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt)
        if ( nspin == 1 ) kw = kw * 2._dp
        
 #ifdef TRANSIESTA_TIMING
@@ -685,7 +685,7 @@
     ! Self-energy expansion
     use m_ts_elec_se
 
-    use ts_kpoint_scf_m, only : ts_kpoints_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf
 
     use m_ts_sparse, only : ts_sp_uc, tsup_sp_uc
     use m_ts_sparse, only : ltsup_sp_sc, sc_off
@@ -811,15 +811,15 @@
     zDM => val(spuDM)
     call newdSpData2D(ltsup_sp_sc,1, sp_dist,spDM   ,name='TS spDM')
     
-    call itt_init  (SpKp,end1=nspin,end2=ts_kpoints_scf%N)
+    call itt_init  (SpKp,end1=nspin,end2=ts_kpoint_scf%N)
     call itt_attach(SpKp,cur1=ispin,cur2=ikpt)
     
     call init_val(spDM)
     do while ( .not. itt_step(SpKp) )
 
-       kpt(:) = ts_kpoints_scf%k(:,ikpt)
+       kpt(:) = ts_kpoint_scf%k(:,ikpt)
        call kpoint_convert(ucell,kpt,bkpt,1)
-       kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt)
+       kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt)
        if ( nspin == 1 ) kw = kw * 2._dp
        
 #ifdef TRANSIESTA_TIMING

=== modified file 'Src/post_scf_work.F'
--- Src/post_scf_work.F	2018-06-26 13:02:38 +0000
+++ Src/post_scf_work.F	2018-06-28 08:26:38 +0000
@@ -40,7 +40,7 @@
       use m_steps,        only : istp, inicoor
       use m_compute_dm,   only : PreviousCallDiagon
       use m_eo
-      use kpoint_scf_m, only: kpoints_scf, gamma_scf
+      use kpoint_scf_m, only: kpoint_scf, gamma_scf
       implicit none
 
       ! MD-step, SCF-step
@@ -77,7 +77,7 @@
      &                numh, listhptr, listh, numh, listhptr, listh, 
      &                H, S, qtot, fixspin, qtots, temp, 1.0_dp, -1.0_dp,
      &                xijo, indxuo, gamma_SCF,
-     &                kpoints_scf%N, kpoints_scf%k, kpoints_scf%w,
+     &                kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
      &                eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
      &                occtol, iscf, neigwanted)
           Ecorrec = 0.0_dp
@@ -91,7 +91,7 @@
             call zminim(.true., .false., iscf, istp, no_l, nspin, no_u,
      &                  maxnh, numh, listhptr, listh, Escf, eta, qtots,
      &                  no_s, xijo, indxuo,
-     &                  kpoints_scf%N, kpoints_scf%k, kpoints_scf%w)
+     &                  kpoint_scf%N, kpoint_scf%k, kpoint_scf%w)
           end if
         endif
       endif

=== removed file 'Src/projected_DOS.F'
--- Src/projected_DOS.F	2018-06-26 13:02:38 +0000
+++ Src/projected_DOS.F	1970-01-01 00:00:00 +0000
@@ -1,127 +0,0 @@
-! ---
-! Copyright (C) 1996-2016	The SIESTA group
-!  This file is distributed under the terms of the
-!  GNU General Public License: see COPYING in the top directory
-!  or http://www.gnu.org/copyleft/gpl.txt .
-! See Docs/Contributors.txt for a list of contributors.
-! ---
-      module m_projected_DOS
-
-      use precision
-      
-      implicit none
-
-      private
-
-      public :: init_projected_DOS, projected_DOS
-
-      CONTAINS
-      
-      subroutine init_projected_DOS()
-
-      USE siesta_options
-      use fdf,         only: fdf_block, block_fdf
-      ! This is to get the reference kpoints in case PDOS.kgrid* has not
-      ! been specified
-      use kpoint_pdos_m, only: setup_kpoint_pdos
-      use parallel,    only: IOnode, Nodes
-      use siesta_geom, only: ucell
-      use m_spin,      only: spin
-
-      type(block_fdf) :: bfdf
-      
-!-------------------------------------------------------------------------BEGIN
-!     Compute the projected density of states
-      do_pdos = fdf_block('ProjectedDensityOfStates', bfdf)
-      if ( .not. do_pdos ) return
-         
-      if (isolve.ne.SOLVE_DIAGON) then
-         if (.not.((isolve.eq.SOLVE_MINIM).and.
-     .        minim_calc_eigenvalues)) then
-            if (IONode) then
-               write(6,*)
-     .              'siesta: ERROR: PDOS implemented only with diagon'
-            endif
-            do_pdos = .false.
-         endif
-      endif
-
-      if ( .not. do_pdos ) return
-
-!     Determine whether the projected density of states is to be computed
-!     on a different grid to the SCF calculation
-      call setup_kpoint_pdos( ucell )
-      
-!---------------------------------------------------------------------------END
-      
-      end subroutine init_projected_DOS
-
-      subroutine projected_DOS()
-
-      use sparse_matrices
-      USE siesta_options
-      use alloc,       only : re_alloc
-      use atomlist,    only : indxuo, no_s, no_u, no_l
-      use fdf
-      use sys,         only : die
-      use kpoint_scf_m, only: kpoints_scf
-      use Kpoint_pdos_m, only: kpoints_pdos, gamma_pdos
-      use parallel,    only: IOnode
-      use m_eo
-      use m_spin,      only: h_spin_dim, spinor_dim
-      use units,       only: eV
-      
-      implicit none
-
-      type(block_fdf)            :: bfdf
-      type(parsed_line), pointer :: pline
-
-      real(dp) :: factor
-      logical  :: dummy ! Logical to hold return value from call to fdf_block
-      integer  :: nhist ! Number of histogram intervals in projected DOS
-      real(dp) :: e1    ! Lower bound of energy range
-      real(dp) :: e2    ! Upper bound of energy range
-      real(dp) :: sigma ! Energy width used to convolute partial DOS
-
-!------------------------------------------------------------------------- BEGIN
-! Compute the projected density of states
-
-      if ( .not. do_PDOS ) return
-
-      ! Call fdf_block to get iu - presence has already been tested in init_projected_PDOS
-      dummy = fdf_block('ProjectedDensityOfStates',bfdf)
-! Find the desired energy range
-      if (.not. fdf_bline(bfdf,pline))
-     $     call die('projected_DOS: ERROR in ' //
-     $     'ProjectedDensityOfStates block')
-      if ((fdf_bnreals(pline) .lt. 3) .or.
-     $     (fdf_bnnames(pline) .ne. 1))
-     $   call die("Wrong format in PDOS block, not enough reals/names")
-      factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' )
-      e1 = fdf_breals(pline,1) * factor
-      e2 = fdf_breals(pline,2) * factor
-      sigma = fdf_breals(pline,3) * factor
-      nhist = fdf_bintegers(pline,1)
-      if (IOnode) then
-         write(6,'(a)') 'siesta: PDOS info: '
-         write(6,'(a,3(f8.2,a),2x,i5)')
-     $        'siesta: e1, e2, sigma, nhist: ',
-     $        e1/eV,' eV',e2/eV,' eV',sigma/eV,' eV', nhist
-       end if
-
-      ! If the k points have been set specifically for the PDOS then use this set
-      if ( kpoints_pdos%N > kpoints_scf%N ) then
-        call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoints_pdos%N,name="eo",
-     .      routine="projected_dos")
-      end if
-      
-      call pdos( no_s, h_spin_dim, spinor_dim, no_l, 
-     .    maxnh, no_u, numh, listhptr, listh, H, S,
-     .    e1, e2, sigma, nhist, xijo, indxuo, gamma_PDOS,
-     .    kpoints_pdos%N, kpoints_pdos%k, kpoints_pdos%w, eo,
-     .    no_u)
-
-
-      end subroutine projected_DOS
-
-      end module m_projected_DOS

=== added file 'Src/projected_DOS.F90'
--- Src/projected_DOS.F90	1970-01-01 00:00:00 +0000
+++ Src/projected_DOS.F90	2018-06-28 08:26:38 +0000
@@ -0,0 +1,150 @@
+! ---
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt .
+! See Docs/Contributors.txt for a list of contributors.
+! ---
+module m_projected_DOS
+
+  use precision
+
+  implicit none
+
+  private
+
+  public :: init_projected_DOS, projected_DOS
+
+contains
+
+  subroutine init_projected_DOS( ucell )
+    
+    use precision, only: dp
+    use siesta_options
+    use fdf,         only: fdf_block, block_fdf
+    ! This is to get the reference kpoints in case PDOS.kgrid* has not
+    ! been specified
+    use kpoint_pdos_m, only: setup_kpoint_pdos
+    use parallel, only: IOnode, Nodes
+    
+    real(dp), intent(in) :: ucell(3,3)
+    type(block_fdf) :: bfdf
+    
+    ! Compute the projected density of states
+    do_pdos = fdf_block('ProjectedDensityOfStates', bfdf)
+    if ( .not. do_pdos ) return
+    
+    if (isolve.ne.SOLVE_DIAGON) then
+      if (.not.((isolve.eq.SOLVE_MINIM).and. minim_calc_eigenvalues)) then
+        if (IONode) then
+          write(*,*) 'siesta: ERROR: PDOS implemented only with diagon'
+        end if
+        do_pdos = .false.
+      end if
+    end if
+    
+    if ( .not. do_pdos ) return
+    
+    ! Determine whether the projected density of states is to be computed
+    ! on a different grid to the SCF calculation
+    call setup_kpoint_pdos( ucell )
+      
+  end subroutine init_projected_DOS
+  
+  subroutine projected_DOS()
+
+    use sparse_matrices
+    USE siesta_options
+    use alloc,       only : re_alloc
+    use atomlist,    only : indxuo, no_s, no_u, no_l
+    use fdf
+    use sys,         only : die
+    use kpoint_scf_m, only: kpoint_scf
+    use Kpoint_pdos_m, only: kpoint_pdos, gamma_pdos
+    use parallel,    only: IOnode
+    use m_energies, only: Ef
+    use m_eo
+    use m_spin,      only: h_spin_dim, spinor_dim
+    use units,       only: eV
+      
+    type(block_fdf)            :: bfdf
+    type(parsed_line), pointer :: pline
+    
+    real(dp) :: factor
+    logical  :: dummy ! Logical to hold return value from call to fdf_block
+    integer  :: nhist ! Number of histogram intervals in projected DOS
+    real(dp) :: e1    ! Lower bound of energy range
+    real(dp) :: e2    ! Upper bound of energy range
+    real(dp) :: sigma ! Energy width used to convolute partial DOS
+
+    ! Compute the projected density of states
+
+    if ( .not. do_PDOS ) return
+
+#ifdef DEBUG
+    call write_debug( '  PRE projected_DOS' )
+#endif
+
+    ! Call fdf_block to get iu - presence has already been tested in init_projected_PDOS
+    if ( fdf_block('ProjectedDensityOfStates',bfdf) ) then
+
+      ! Find the desired energy range
+      if ( .not. fdf_bline(bfdf,pline) ) &
+          call die('projected_DOS: ERROR in ProjectedDensityOfStates block')
+
+      if ( IONode ) write(*,'(/a)') 'siesta: PDOS info'
+
+      if ( fdf_bmatch(pline, 'nvvvin') ) then
+
+        if ( .not. leqi(fdf_bnames(pline,1), 'Ef') ) then
+          call die('projected_DOS: ERROR in ProjectedDensityOfStates block, first name *must* be EF or not set')
+        end if
+        if ( IONode ) &
+            write(*,'(a)') 'siesta: Shifting energies with respect to Fermi-level'
+
+        factor = fdf_convfac( fdf_bnames(pline,2), 'Ry' )
+        e1 = fdf_breals(pline,1) * factor + Ef
+        e2 = fdf_breals(pline,2) * factor + Ef
+
+      else if ( fdf_bmatch(pline, 'vvvin') ) then
+        
+        factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' )
+        e1 = fdf_breals(pline,1) * factor
+        e2 = fdf_breals(pline,2) * factor
+        
+      else
+        call die("projected_DOS: ERROR Wrong format in PDOS block, not enough reals/integer/names")
+      end if
+
+      ! Get sigma and n-hist
+      sigma = fdf_breals(pline,3) * factor
+      nhist = fdf_bintegers(pline,1)
+
+      if ( IOnode ) then
+        write(*,'(a,f8.3," -- ",2(f8.3,tr1),i0)') 'siesta: E1 -- E2, sigma [eV], nhist: ', &
+            e1/eV, e2/eV, sigma/eV, nhist
+      end if
+
+      ! If the k points have been set specifically for the PDOS then use this set
+      if ( kpoint_pdos%N > kpoint_scf%N ) then
+        call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoint_pdos%N,name="eo", routine="projected_dos")
+      end if
+      
+      call pdos( no_s, h_spin_dim, spinor_dim, no_l, &
+          maxnh, no_u, numh, listhptr, listh, H, S, &
+          e1, e2, sigma, nhist, xijo, indxuo, gamma_pdos, &
+          kpoint_pdos%N, kpoint_pdos%k, kpoint_pdos%w, eo, no_u)
+
+    else
+
+      call die('PDOS: something went terribly wrong')
+
+    end if
+    
+#ifdef DEBUG
+    call write_debug( '  POS projected_DOS' )
+#endif
+
+  end subroutine projected_DOS
+
+end module m_projected_DOS

=== modified file 'Src/sankey_change_basis.F90'
--- Src/sankey_change_basis.F90	2018-06-26 13:02:38 +0000
+++ Src/sankey_change_basis.F90	2018-06-28 08:26:38 +0000
@@ -45,7 +45,7 @@
   use mpi_siesta,          only : mpi_bcast, mpi_comm_world, mpi_logical
 #endif
   use m_spin,              only: nspin
-  use kpoint_scf_m,        only: kpoints_scf, gamma_scf
+  use kpoint_scf_m,        only: kpoint_scf, gamma_scf
   use atomlist,            only: no_u, indxuo
   use wavefunctions
   use sparse_matrices,     only : numh, listhptr, listh, S, xijo, Dscf
@@ -105,8 +105,8 @@
   END IF
     ! Allocate local arrays
   if(frstme) then
-    allocate(sqrtS(kpoints_scf%N))
-    do ik=1,kpoints_scf%N
+    allocate(sqrtS(kpoint_scf%N))
+    do ik=1,kpoint_scf%N
       call m_allocate(sqrtS(ik),no_u,no_u,m_storage)
     end do
     frstme=.false.
@@ -114,7 +114,7 @@
   call m_allocate(Maux,no_u,no_u,m_storage)
   call m_allocate(invsqS,no_u,no_u,m_storage)
   !
-  do ik = 1,kpoints_scf%N
+  do ik = 1,kpoint_scf%N
   call m_allocate(Sauxms,no_u,no_u,m_storage)
     do iuo = 1,nuo
       call LocalToGlobalOrb(iuo, Node, Nodes, io)
@@ -123,9 +123,9 @@
         juo = listh(ind)
         jo  = indxuo (juo)
         if(.not.gamma_scf) then 
-          kxij = kpoints_scf%k(1,ik) * xijo(1,ind) +&
-          kpoints_scf%k(2,ik) * xijo(2,ind) +&
-          kpoints_scf%k(3,ik) * xijo(3,ind)
+          kxij = kpoint_scf%k(1,ik) * xijo(1,ind) +&
+          kpoint_scf%k(2,ik) * xijo(2,ind) +&
+          kpoint_scf%k(3,ik) * xijo(3,ind)
           ckxij = cos(kxij)
           skxij = -sin(kxij)
         else 
@@ -150,7 +150,7 @@
       call m_add ( Maux,'n',sqrtS(ik),cmplx(1.0_dp,0.0_dp,dp),              &
                   cmplx(0.0_dp,0.0_dp,dp),m_operation )
       ! C1=S0^1/2*S1^1/2*C0
-      qe=2.0d0*kpoints_scf%w(ik)/dble(nspin)
+      qe=2.0d0*kpoint_scf%w(ik)/dble(nspin)
       do ispin=1,nspin
         ! Cn = Saux*Cn-1 where Saux= Sn-1^1/2*Sn^-1/2
         call m_allocate ( phi,wavef_ms(ik,ispin)%dim1,                      &

=== modified file 'Src/siesta_analysis.F'
--- Src/siesta_analysis.F	2018-06-26 13:02:38 +0000
+++ Src/siesta_analysis.F	2018-06-28 08:26:38 +0000
@@ -39,7 +39,7 @@
       use files,        only : slabel
       use files,        only : filesOut_t   ! derived type for output file names
       use zmatrix,      only: lUseZmatrix, write_zmatrix
-      use kpoint_scf_m, only: kpoints_scf, gamma_scf
+      use kpoint_scf_m, only: kpoint_scf, gamma_scf
       use parallel, only: IOnode
       use parallel, only: SIESTA_worker
       use files,       only : label_length
@@ -284,7 +284,7 @@
         ! The user is responsible for using appropriate values.
         wfs_band_min = fdf_get("WFS.BandMin",1)
         wfs_band_max = fdf_get("WFS.BandMax",no_u)
-        call setup_wfs_list(kpoints_scf%N,no_u,
+        call setup_wfs_list(kpoint_scf%N,no_u,
      &                      wfs_band_min,wfs_band_max,
      $                      use_scf_weights=.true.,
      $                      use_energy_window=.true.)
@@ -292,9 +292,9 @@
          if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " 
      $                           // trim(wfs_filename)
          call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, 
-     .        kpoints_scf%N,
+     .        kpoint_scf%N,
      .        numh, listhptr, listh, H, S, Ef, xijo, indxuo,
-     .        gamma_scf, kpoints_scf%N, kpoints_scf%k, no_u, occtol)
+     .        gamma_scf, kpoint_scf%N, kpoint_scf%k, no_u, occtol)
       endif
 
 !     Compute bands
@@ -352,7 +352,7 @@
           if ( h_spin_dim <= 2 ) then
             write(6,'(/,a,/,a4,a3,a7)')
      &       'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps'
-            do ik = 1,kpoints_scf%N
+            do ik = 1,kpoint_scf%N
               do ispin = 1,spinor_dim
                 write(6,'(i4,i3,10f7.2)')
      &            ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted))
@@ -362,7 +362,7 @@
             enddo
           else
             write(6,'(/,a)') 'siesta: Eigenvalues (eV):'
-            do ik = 1,kpoints_scf%N
+            do ik = 1,kpoint_scf%N
               write(6,'(a,i6)') 'ik =', ik
               write(6,'(10f7.2)')
      &          ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2)
@@ -375,9 +375,9 @@
       if (((isolve.eq.SOLVE_DIAGON).or.
      &     ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues))
      &     .and.IOnode)
-     &    call ioeig(eo,ef,neigwanted,nspin,kpoints_scf%N,
+     &    call ioeig(eo,ef,neigwanted,nspin,kpoint_scf%N,
      &     no_u,spinor_dim,
-     &     kpoints_scf%N, kpoints_scf%k, kpoints_scf%w)
+     &     kpoint_scf%N, kpoint_scf%k, kpoint_scf%w)
 
 
 !**   This uses H,S, and xa, as it diagonalizes them again

=== modified file 'Src/siesta_dicts.F90'
--- Src/siesta_dicts.F90	2018-05-24 19:58:35 +0000
+++ Src/siesta_dicts.F90	2018-06-28 08:26:38 +0000
@@ -218,7 +218,7 @@
   subroutine dict_populate_variables()
 
     use siesta_geom
-    use kpoint_scf_m, only: kpoints_scf
+    use kpoint_scf_m, only: kpoint_scf
     use m_forces
     use m_energies
     use atomlist
@@ -327,9 +327,9 @@
 
     ! Add the k-point sampling
     variables = variables // &
-         ('BZ.k.Matrix'.kvp.kpoints_scf%k_cell)
+         ('BZ.k.Matrix'.kvp.kpoint_scf%k_cell)
     variables = variables // &
-         ('BZ.k.Displacement'.kvp.kpoints_scf%k_displ)
+         ('BZ.k.Displacement'.kvp.kpoint_scf%k_displ)
 
   end subroutine dict_populate_variables
 

=== modified file 'Src/siesta_end.F'
--- Src/siesta_end.F	2017-10-10 19:49:27 +0000
+++ Src/siesta_end.F	2018-06-28 08:26:38 +0000
@@ -38,6 +38,13 @@
       ! NP, new mixing
       use m_mixing_scf,    only : mixers_scf_reset
       USE siesta_options,  only : isolve, SOLVE_CHESS
+
+      use kpoint_scf_m, only: reset_kpoint_scf
+      use kpoint_dos_m, only: reset_kpoint_dos
+      use kpoint_pdos_m, only: reset_kpoint_pdos
+      use kpoint_ldos_m, only: reset_kpoint_ldos
+      use ts_kpoint_scf_m, only: reset_ts_kpoint_scf
+
 #ifdef SIESTA__CHESS
       use m_chess, only: CheSS_finalize
 #endif
@@ -81,6 +88,16 @@
       call resetRhog()
       call mixers_scf_reset()
 
+      call reset_kpoint_ldos()
+      call reset_kpoint_pdos()
+      ! This *must* be called after LDOS+PDOS since
+      ! they may be associated with DOS
+      call reset_kpoint_dos()
+      ! This *must* be called before SCF since
+      ! they may be associated with SCF
+      call reset_ts_kpoint_scf()
+      call reset_kpoint_scf()
+
       ! Clean diagonalization
       call diag_exit()
 
@@ -116,6 +133,7 @@
 
 !     Print final date and time
       if (IOnode) then
+        write(*,*) ! Newline
         call timestamp('End of run')
         call wallclock('End of run')
         ! Ensure clock file is closed

=== modified file 'Src/siesta_init.F'
--- Src/siesta_init.F	2018-06-26 13:02:38 +0000
+++ Src/siesta_init.F	2018-06-28 08:26:38 +0000
@@ -12,9 +12,10 @@
       CONTAINS
 
       subroutine siesta_init()
-      use kpoint_scf_m,       only: setup_kpoint_scf, kpoints_scf
+      use kpoint_scf_m,       only: setup_kpoint_scf, kpoint_scf
       use kpoint_scf_m,       only: gamma_scf
       use kpoint_pdos_m,      only: gamma_pdos
+      use kpoint_ldos_m,      only: gamma_ldos
       use Band,               only: gamma_bands, setup_bands
       use m_ksvinit,          only: gamma_polarization,
      &                              estimate_pol_kpoints
@@ -60,6 +61,7 @@
       use m_eo
       use m_fixed,            only: init_fixed, print_fixed
       use m_ioxv,             only: xv_file_read
+      use m_local_DOS,    only: init_local_DOS
       use m_projected_DOS,    only: init_projected_DOS
       use writewave,          only: gamma_wavefunctions,
      &                              setup_wf_kpoints
@@ -586,11 +588,18 @@
 
 !     Call initialisation of PDOS here since we need to check if 
 !     the auxiliary supercell is needed for a non-gamma calculation
-      call init_projected_DOS( )
+      call init_projected_DOS( ucell )
       if ( do_pdos ) then
         not_using_auxcell = not_using_auxcell.and. gamma_pdos
       endif
 
+!     Call initialisation of LDOS here since we need to check if 
+!     the auxiliary supercell is needed for a non-gamma calculation
+      call init_local_DOS( ucell )
+      if ( do_ldos ) then
+        not_using_auxcell = not_using_auxcell .and. gamma_ldos
+      endif
+
       ! Read in diagonalization routines
       ! Note that only the sampled BZ is responsible for
       ! ParallelOverK option, the remaning options are
@@ -599,9 +608,9 @@
       call print_diag()
 
       nullify(eo,qo)
-      call re_alloc(eo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, 'eo', 
+      call re_alloc(eo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, 'eo', 
      &              'siesta_init')
-      call re_alloc(qo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, 'qo', 
+      call re_alloc(qo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, 'qo', 
      &              'siesta_init')
 
       call setup_bands( )

=== modified file 'Src/siesta_options.F90'
--- Src/siesta_options.F90	2018-06-26 13:02:38 +0000
+++ Src/siesta_options.F90	2018-06-28 08:26:38 +0000
@@ -99,6 +99,7 @@
   logical :: writic        ! Write the initial atomic ccordinates?
   logical :: varcel        ! Change unit cell during relaxation or dynamics?
   logical :: do_pdos       ! Compute the projected density of states?
+  logical :: do_ldos       ! Compute the local density of states?
   logical :: write_tshs_history ! Write the MD track of Hamiltonian and overlap matrices in transiesta format
   logical :: write_hs_history ! Write the MD track of Hamiltonian and overlap matrices
   logical :: writedm       ! Write file with density matrix?

=== modified file 'Src/siesta_tddft.F90'
--- Src/siesta_tddft.F90	2018-06-26 13:02:38 +0000
+++ Src/siesta_tddft.F90	2018-06-28 08:26:38 +0000
@@ -34,7 +34,7 @@
     use m_energies,    only: Etot           ! Total energy
     use atomlist,      only: no_s, no_l, no_u, indxuo
     use m_spin,        only: nspin
-    use kpoint_scf_m,    only: kpoints_scf
+    use kpoint_scf_m,    only: kpoint_scf
 
     use m_compute_energies, only: compute_energies
     use m_state_analysis, only: state_analysis
@@ -113,8 +113,8 @@
     ! ms_scalapack_setup. Which is now implicit in changebasis. 
 
     if ( istep == 1 ) then
-       allocate(wavef_ms(kpoints_scf%N,nspin))
-       call iowavef('read',wavef_ms,no_u,kpoints_scf%N,nspin)
+       allocate(wavef_ms(kpoint_scf%N,nspin))
+       call iowavef('read',wavef_ms,no_u,kpoint_scf%N,nspin)
        IF (IONode) THEN
        write(6,'(a)') 'Computing DM from initial KS wavefunctions'
        END IF
@@ -126,7 +126,7 @@
       ! The wavefunctions are saved after transforming into the current basis
       ! but before evolving them to future.This keeps the wavefunctions
       ! concurrent with atomic position.
-      if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin)
+      if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin)
     end if
 
     do itded = 1 , ntded ! TDED loop
@@ -141,7 +141,7 @@
 
        if (tdsavewf) then
          if (fincoor .eq. 1 .and. itded .eq. ntded) then
-           call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin)
+           call iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin)
          endif
        end if
 
@@ -154,7 +154,7 @@
        
        call compute_energies (itded)
        call write_tddft(totime, istep, itded, ntded, rstart_time, &
-            etot, eo, no_u,nspin,kpoints_scf%N)
+            etot, eo, no_u,nspin,kpoint_scf%N)
        
     end do ! TDED loop
     call compute_tdEdm (Escf)

=== modified file 'Src/state_init.F'
--- Src/state_init.F	2018-06-26 13:02:38 +0000
+++ Src/state_init.F	2018-06-28 08:26:38 +0000
@@ -13,8 +13,8 @@
       CONTAINS
 
       subroutine state_init( istep )
-      use kpoint_scf_m,      only: setup_kpoint_scf, kpoints_scf
-      use kpoint_scf_m,      only: gamma_scf
+      use kpoint_scf_m,      only: setup_kpoint_scf
+      use kpoint_scf_m,      only: kpoint_scf, gamma_scf
       use kpoint_t_m, only: kpoint_delete, kpoint_nullify
 
       use m_os,              only: file_exist
@@ -80,7 +80,7 @@
       use sys,               only: message, die
       use m_sparse, only : xij_offset
 
-      use ts_kpoint_scf_m, only: setup_ts_kpoint_scf, ts_kpoints_scf
+      use ts_kpoint_scf_m, only: setup_ts_kpoint_scf, ts_kpoint_scf
       use m_ts_charge, only : TS_RHOCORR_METHOD, TS_RHOCORR_FERMI
       use m_ts_options, only : BTD_method
       use m_ts_options, only : TS_Analyze
@@ -265,19 +265,19 @@
      &     (istep.ne.inicoor) .and. (.not.gamma_scf) ) then
 
 !       Will print k-points also
-        call kpoint_delete(kpoints_scf)
+        call kpoint_delete(kpoint_scf)
         call setup_kpoint_scf( ucell )
 
         if ( TSmode ) then
-          call kpoint_delete( ts_kpoints_scf )
+          call kpoint_delete( ts_kpoint_scf )
         else
-          call kpoint_nullify( ts_kpoints_scf )
+          call kpoint_nullify( ts_kpoint_scf )
         end if
-        call setup_ts_kpoint_scf( ucell, kpoints_scf )
+        call setup_ts_kpoint_scf( ucell, kpoint_scf )
 
-        call re_alloc( eo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N,
+        call re_alloc( eo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N,
      &                 'eo', 'state_init')
-        call re_alloc( qo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, 
+        call re_alloc( qo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, 
      &                 'qo', 'state_init' )
 
 !       Find required supercell

=== modified file 'Src/ts_init.F90'
--- Src/ts_init.F90	2018-05-25 11:12:14 +0000
+++ Src/ts_init.F90	2018-06-28 08:26:38 +0000
@@ -36,9 +36,9 @@
     use m_ts_gf,        only : do_Green, do_Green_Fermi
     use m_ts_electrode, only : init_Electrode_HS
     
-    use kpoint_scf_m, only : kpoints_scf
+    use kpoint_scf_m, only : kpoint_scf
     use ts_kpoint_scf_m, only : setup_ts_kpoint_scf
-    use ts_kpoint_scf_m, only : ts_kpoints_scf, ts_Gamma_scf
+    use ts_kpoint_scf_m, only : ts_kpoint_scf, ts_Gamma_scf
     use m_ts_cctype
     use m_ts_electype
     use m_ts_options ! Just everything (easier)
@@ -91,11 +91,11 @@
     call read_ts_elec( ucell, na_u, xa, lasto )
 
     ! Read in the k-points
-    call setup_ts_kpoint_scf( ucell, kpoints_scf )
+    call setup_ts_kpoint_scf( ucell, kpoint_scf )
 
     ! Read after electrode stuff
     call read_ts_after_Elec( ucell, nspin, na_u, xa, lasto, &
-        ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ)
+        ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ)
 
     ! Print the options
     call print_ts_options( ucell )
@@ -188,13 +188,13 @@
           call init_Electrode_HS(Elecs(i))
 
           call do_Green(Elecs(i), &
-               ucell,ts_kpoints_scf%N,ts_kpoints_scf%k,ts_kpoints_scf%w, &
+               ucell,ts_kpoint_scf%N,ts_kpoint_scf%k,ts_kpoint_scf%w, &
                Elecs_xa_Eps, .false. )
 
           if ( TS_RHOCORR_METHOD == TS_RHOCORR_FERMI ) then
              
              call do_Green_Fermi(mean_kT, Elecs(i), &
-                  ucell,ts_kpoints_scf%N,ts_kpoints_scf%k,ts_kpoints_scf%w, &
+                  ucell,ts_kpoint_scf%N,ts_kpoint_scf%k,ts_kpoint_scf%w, &
                   Elecs_xa_Eps, .false. )
 
           end if

=== modified file 'Src/ts_kpoint_scf.F90'
--- Src/ts_kpoint_scf.F90	2018-05-25 11:12:14 +0000
+++ Src/ts_kpoint_scf.F90	2018-06-28 08:26:38 +0000
@@ -19,55 +19,69 @@
   implicit none
 
   public :: setup_ts_kpoint_scf
-  public :: ts_kpoints_scf
-  public :: ts_gamma_scf
+  public :: reset_ts_kpoint_scf
+  public :: ts_kpoint_scf
+  public :: ts_gamma_SCF
   
   private
 
-  logical, save :: ts_gamma_scf
-  type(kpoint_t), save :: ts_kpoints_scf
+  logical, save :: ts_gamma_SCF
+  type(kpoint_t), save :: ts_kpoint_scf
 
 contains
 
-  subroutine setup_ts_kpoint_scf( ucell, kpoints_scf )
+  subroutine setup_ts_kpoint_scf( ucell, kpoint_scf )
     use parallel, only: Node
     use siesta_options, only: writek
     use m_spin, only: TrSym
     use m_ts_global_vars, only : TSmode
 
     real(dp), intent(in) :: ucell(3,3)
-    type(kpoint_t), intent(in) :: kpoints_scf
-
-    call kpoint_read(ts_kpoints_scf, 'TS', ucell, TrSym, process_k_cell=process_k_cell_displ)
-
-    if ( ts_kpoints_scf%method == K_METHOD_NONE ) then
-
-      call kpoint_delete(ts_kpoints_scf)
+    type(kpoint_t), intent(in) :: kpoint_scf
+
+    call kpoint_read(ts_kpoint_scf, 'TS', ucell, TrSym, process_k_cell=process_k_cell_displ)
+
+    if ( ts_kpoint_scf%method == K_METHOD_NONE ) then
+
+      call kpoint_delete(ts_kpoint_scf)
 
       if ( TSmode ) then
         ! The user hasn't specified anything.
         ! This means that we will use the default setting from siesta
-        call kpoint_read(ts_kpoints_scf, '', ucell, TrSym, process_k_cell=process_k_cell_displ)
+        call kpoint_read(ts_kpoint_scf, '', ucell, TrSym, process_k_cell=process_k_cell_displ)
       else
         ! To limit memory usage for very high number of k-points
-        call kpoint_associate(ts_kpoints_scf, kpoints_scf)
+        call kpoint_associate(ts_kpoint_scf, kpoint_scf)
       end if
 
     end if
 
-    ts_gamma_scf = (ts_kpoints_scf%N == 1 .and. &
-        dot_product(ts_kpoints_scf%k(:,1),ts_kpoints_scf%k(:,1)) < 1.0e-20_dp)
+    ts_gamma_SCF = (ts_kpoint_scf%N == 1 .and. &
+        dot_product(ts_kpoint_scf%k(:,1),ts_kpoint_scf%k(:,1)) < 1.0e-20_dp)
 
     ! Quick-return if non-IO or not a transiesta run
     if ( .not. TSmode ) return
     if ( Node /= 0 ) return
 
-    call kpoint_write_stdout(ts_kpoints_scf, writek, 'transiesta')
-    call kpoint_write_xml(ts_kpoints_scf, 'TS')
-    call kpoint_write_file(ts_kpoints_scf, 'TS.KP')
+    call kpoint_write_stdout(ts_kpoint_scf, writek, 'transiesta')
+    call kpoint_write_xml(ts_kpoint_scf, 'TS')
+    call kpoint_write_file(ts_kpoint_scf, 'TS.KP')
 
   end subroutine setup_ts_kpoint_scf
 
+  subroutine reset_ts_kpoint_scf()
+    use kpoint_scf_m, only: kpoint_scf
+
+    if ( kpoint_associated(ts_kpoint_scf, kpoint_scf) ) then
+      call kpoint_nullify(ts_kpoint_scf)
+    else
+      call kpoint_delete(ts_kpoint_scf)
+    end if
+    ts_gamma_SCF = .true.
+    
+  end subroutine reset_ts_kpoint_scf
+
+  
   subroutine process_k_cell_displ(k_cell, k_displ)
     use m_ts_global_vars, only : TSmode
     use m_ts_tdir, only: ts_tidx

=== modified file 'Src/wavefunctions.F90'
--- Src/wavefunctions.F90	2018-06-26 13:02:38 +0000
+++ Src/wavefunctions.F90	2018-06-28 08:26:38 +0000
@@ -166,7 +166,7 @@
     !***********************************
     use sparse_matrices,      only: numh, maxnh, listh, listhptr,     &
                                     xijo   
-    use kpoint_scf_m,         only: kpoints_scf, gamma_scf
+    use kpoint_scf_m,         only: kpoint_scf, gamma_scf
     use atomlist,             only: no_l, no_u, indxuo
     use m_spin,               only: nspin
     integer                      :: ispin, nuo, nuotot
@@ -185,9 +185,9 @@
 #endif
     Dnew(1:maxnh,1:nspin) = 0.0_dp
     call m_allocate(Daux,no_u,no_u,m_storage)
-    Do ik = 1, kpoints_scf%N
+    Do ik = 1, kpoint_scf%N
       Do ispin =1, nspin
-      wk = 2.00_dp*kpoints_scf%w(ik)/dble(nspin)
+      wk = 2.00_dp*kpoint_scf%w(ik)/dble(nspin)
       ! Calculating density matrix using MatrixSwitch.
       call mm_multiply(wavef_ms(ik,ispin),'n',wavef_ms(ik,ispin),'c',Daux,           & 
                     cmplx(wk,0.0_dp,dp),cmplx(0.0_dp,0.0_dp,dp),m_operation)
@@ -198,9 +198,9 @@
           juo = listh(ind)
           jo  = indxuo(juo)
           IF (.NOT. gamma_scf) THEN
-            kxij = kpoints_scf%k(1,ik) * xijo(1,ind) + &
-            kpoints_scf%k(2,ik) * xijo(2,ind) +        &
-            kpoints_scf%k(3,ik) * xijo(3,ind) 
+            kxij = kpoint_scf%k(1,ik) * xijo(1,ind) + &
+            kpoint_scf%k(2,ik) * xijo(2,ind) +        &
+            kpoint_scf%k(3,ik) * xijo(3,ind) 
             ckxij =  cos(kxij)
             skxij = -sin(kxij)
           ELSE
@@ -231,7 +231,7 @@
       use parallelsubs,     only: LocalToGlobalOrb
       use sparse_matrices,  only: numh, maxnh, listh, listhptr, xijo
       use sparse_matrices,  only: H, S
-      use kpoint_scf_m,     only: kpoints_scf, gamma_scf
+      use kpoint_scf_m,     only: kpoint_scf, gamma_scf
       use atomlist,         only: no_l, no_u, indxuo
       use m_spin,           only: nspin
       use MatrixSwitch
@@ -259,9 +259,9 @@
       Enew(1:maxnh,1:nspin) = 0.0_dp
       call m_allocate(S_1,no_u,no_u,m_storage)
       call m_allocate(Eaux,no_u,no_u,m_storage)
-      Do ik=1,kpoints_scf%N
+      Do ik=1,kpoint_scf%N
         Do ispin=1,nspin
-          wk = 2.00_dp*kpoints_scf%w(ik)/dble(nspin)
+          wk = 2.00_dp*kpoint_scf%w(ik)/dble(nspin)
           nocc = wavef_ms(ik,ispin)%dim2
           call m_allocate(psi,nocc,no_u,m_storage)
           call m_allocate (Hauxms,no_u, no_u, m_storage)
@@ -273,8 +273,8 @@
               juo = listh(ind)
               jo  = indxuo(juo)
               if( .not. gamma_scf ) then
-                kxij = kpoints_scf%k(1,ik)*xijo(1,ind) + kpoints_scf%k(2,ik)*xijo(2,ind) +         &
-                       kpoints_scf%k(3,ik)*xijo(3,ind)
+                kxij = kpoint_scf%k(1,ik)*xijo(1,ind) + kpoint_scf%k(2,ik)*xijo(2,ind) +         &
+                       kpoint_scf%k(3,ik)*xijo(3,ind)
                 ckxij =  cos(kxij)
                 skxij = -sin(kxij)
               else
@@ -306,9 +306,9 @@
               juo = listh(ind)
               jo  = indxuo(juo)
               IF (.NOT. gamma_scf) THEN
-                kxij = kpoints_scf%k(1,ik) * xijo(1,ind) + &
-                kpoints_scf%k(2,ik) * xijo(2,ind) +        &
-                kpoints_scf%k(3,ik) * xijo(3,ind) 
+                kxij = kpoint_scf%k(1,ik) * xijo(1,ind) + &
+                kpoint_scf%k(2,ik) * xijo(2,ind) +        &
+                kpoint_scf%k(3,ik) * xijo(3,ind) 
                 ckxij =  cos(kxij)
                 skxij = -sin(kxij)
               ELSE

=== modified file 'Src/writewave.F'
--- Src/writewave.F	2018-06-26 13:02:38 +0000
+++ Src/writewave.F	2018-06-28 08:26:38 +0000
@@ -660,7 +660,7 @@
       use parallel,     only : Node, Nodes
       use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb
       use units,        only : eV
-      use kpoint_scf_m, only: kpoints_scf
+      use kpoint_scf_m, only: kpoint_scf
 
 #ifdef MPI
       use mpi_siesta
@@ -739,7 +739,7 @@
      $                   // "wavefunction coefficients from WFSX file"
         endif
         if (scf_set) then
-           kpoint_weight = kpoints_scf%w(ik)
+           kpoint_weight = kpoint_scf%w(ik)
         else
            kpoint_weight = 1.0_dp
         endif

=== modified file 'Util/COOP/Makefile'
--- Util/COOP/Makefile	2018-06-26 13:02:38 +0000
+++ Util/COOP/Makefile	2018-06-28 08:26:38 +0000
@@ -238,14 +238,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -307,7 +299,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -321,9 +317,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -364,7 +361,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -667,8 +664,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -709,7 +704,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -793,10 +788,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -814,15 +811,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -877,8 +874,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -980,6 +977,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/Denchar/Src/Makefile'
--- Util/Denchar/Src/Makefile	2018-06-26 13:02:38 +0000
+++ Util/Denchar/Src/Makefile	2018-06-28 08:26:38 +0000
@@ -312,14 +312,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -381,7 +373,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -395,9 +391,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -438,7 +435,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -741,8 +738,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -783,7 +778,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -867,10 +862,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -888,15 +885,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -951,8 +948,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1059,6 +1056,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/Gen-basis/Makefile'
--- Util/Gen-basis/Makefile	2018-06-26 13:02:38 +0000
+++ Util/Gen-basis/Makefile	2018-06-28 08:26:38 +0000
@@ -302,14 +302,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -371,7 +363,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -385,9 +381,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -428,7 +425,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -731,8 +728,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -773,7 +768,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -857,10 +852,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -878,15 +875,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -941,8 +938,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1034,6 +1031,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/Grimme/Makefile'
--- Util/Grimme/Makefile	2018-06-26 13:02:38 +0000
+++ Util/Grimme/Makefile	2018-06-28 08:26:38 +0000
@@ -240,14 +240,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -309,7 +301,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -323,9 +319,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -366,7 +363,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -669,8 +666,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -711,7 +706,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -795,10 +790,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -816,15 +813,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -879,8 +876,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -970,6 +967,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/Helpers/Makefile'
--- Util/Helpers/Makefile	2018-06-26 13:02:38 +0000
+++ Util/Helpers/Makefile	2018-06-28 08:26:38 +0000
@@ -243,14 +243,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -312,7 +304,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -326,9 +322,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -369,7 +366,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -672,8 +669,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -714,7 +709,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -798,10 +793,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -819,15 +816,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -882,8 +879,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -973,6 +970,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/STM/ol-stm/Src/Makefile'
--- Util/STM/ol-stm/Src/Makefile	2018-06-26 13:02:38 +0000
+++ Util/STM/ol-stm/Src/Makefile	2018-06-28 08:26:38 +0000
@@ -325,14 +325,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -394,7 +386,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -408,9 +404,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -451,7 +448,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -754,8 +751,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -796,7 +791,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -880,10 +875,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -901,15 +898,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -964,8 +961,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1060,6 +1057,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/SpPivot/Makefile'
--- Util/SpPivot/Makefile	2018-06-26 13:02:38 +0000
+++ Util/SpPivot/Makefile	2018-06-28 08:26:38 +0000
@@ -254,14 +254,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -323,7 +315,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -337,9 +333,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -380,7 +377,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -683,8 +680,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -725,7 +720,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -809,10 +804,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -830,15 +827,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -893,8 +890,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -986,6 +983,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/TS/TBtrans/Makefile'
--- Util/TS/TBtrans/Makefile	2018-06-26 13:02:38 +0000
+++ Util/TS/TBtrans/Makefile	2018-06-28 08:26:38 +0000
@@ -512,14 +512,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -581,7 +573,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -595,9 +591,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -638,7 +635,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -941,8 +938,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -983,7 +978,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -1067,10 +1062,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -1088,15 +1085,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -1151,8 +1148,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1332,6 +1329,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/TS/ts2ts/Makefile'
--- Util/TS/ts2ts/Makefile	2018-06-26 13:02:38 +0000
+++ Util/TS/ts2ts/Makefile	2018-06-28 08:26:38 +0000
@@ -247,14 +247,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -316,7 +308,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -330,9 +326,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -373,7 +370,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -676,8 +673,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -718,7 +713,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -802,10 +797,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -823,15 +820,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -886,8 +883,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -977,6 +974,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/TS/tshs2tshs/Makefile'
--- Util/TS/tshs2tshs/Makefile	2018-06-26 13:02:38 +0000
+++ Util/TS/tshs2tshs/Makefile	2018-06-28 08:26:38 +0000
@@ -315,14 +315,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -384,7 +376,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -398,9 +394,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -441,7 +438,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -744,8 +741,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -786,7 +781,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -870,10 +865,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -891,15 +888,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -954,8 +951,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1048,6 +1045,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'Util/VCA/Makefile'
--- Util/VCA/Makefile	2018-06-26 13:02:38 +0000
+++ Util/VCA/Makefile	2018-06-28 08:26:38 +0000
@@ -273,14 +273,6 @@
 fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o
 fft.o: precision.o
 fft1d.o: local_sys.o parallel.o precision.o
-final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
-final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o
-final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o
-final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o
-final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o
-final.old.o: ts_kpoint_scf.o units.o
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o
 final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o
@@ -342,7 +334,11 @@
 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
 kinefsm.o: precision.o
 kpoint_convert.o: local_sys.o precision.o units.o
-kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
+kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_ldos.o: siesta_options.o
+kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o
+kpoint_pdos.o: siesta_options.o
 kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o
 kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o
 kpoint_t.o: parallel.o precision.o siesta_cml.o units.o
@@ -356,9 +352,10 @@
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o
 ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o
 listsc.o: alloc.o
-local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o
-local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o
-local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o
+local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o
+local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o
+local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o
+local_DOS.o: sparse_matrices.o units.o
 m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o
 m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o
 m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o
@@ -399,7 +396,7 @@
 m_getopts.o: f2kcli.o
 m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o
 m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o
-m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o
+m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o
 m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o
 m_hartree_add.o: parallel.o precision.o units.o
 m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o
@@ -702,8 +699,6 @@
 normalize_dm.o: precision.o siesta_options.o sparse_matrices.o
 obc.o: alloc.o precision.o
 ofc.o: alloc.o files.o precision.o units.o
-old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-old.o: precision.o
 on_subs.o: alloc.o onmod.o onmod.o
 onmod.o: precision.o
 optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o
@@ -744,7 +739,7 @@
 print_spin.o: siesta_cml.o sparse_matrices.o
 printmatrix.o: alloc.o
 projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o
-projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o
+projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o
 projected_DOS.o: siesta_options.o sparse_matrices.o units.o
 propor.o: local_sys.o precision.o
 proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o
@@ -828,10 +823,12 @@
 siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o
 siesta_dicts.o: siesta_options.o
 siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o
-siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
+siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o
+siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o
 siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o
 siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o
 siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o
+siesta_end.o: ts_kpoint_scf.o
 siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o
 siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o
 siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o
@@ -849,15 +846,15 @@
 siesta_geom.o: precision.o
 siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o
 siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o
-siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o
-siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o
-siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o
-siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o
-siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o
-siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o
-siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o
-siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o
+siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o
+siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o
+siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o
+siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o
+siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o
+siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o
+siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o
@@ -912,8 +909,8 @@
 ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o
 ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o
 ts_init.o: ts_kpoint_scf.o
-ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o
-ts_kpoint_scf.o: precision.o siesta_options.o
+ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o
+ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o
 ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o
 ts_show_regions.o: precision.o units.o
 typecell.o: precision.o
@@ -1005,6 +1002,8 @@
 diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
+kpoint_dos_m.o: kpoint_dos.o
+kpoint_ldos_m.o: kpoint_ldos.o
 kpoint_pdos_m.o: kpoint_pdos.o
 kpoint_scf_m.o: kpoint_scf.o
 kpoint_t_m.o: kpoint_t.o

=== modified file 'version.info'
--- version.info	2018-06-26 14:07:08 +0000
+++ version.info	2018-06-28 08:26:38 +0000
@@ -1,1 +1,1 @@
-trunk-708
+trunk-708--kpoint-dos-4