Merge lp:~garsua/siesta/trunk-elsi-dm into lp:siesta

[Victor GS]

Cosmetic changes on m_elsi_interface.F90
- Removed "use fdf, only: fdf_get" from elsi_real_solver and elsi_complex_solver subroutines
- Unindented lines from 401 to 510 (in elsi_real_solver) and from 1351 to 1460 (in elsi_complex_solver)

[Alberto Garcia (albertog)]

Victor: As a test of the MR process it is fine, but you should specify the target branch as
~albertog/siesta/trunk-elsi-dm

review: Needs Resubmitting

[Victor GS (garsua)]

Gracias Alberto, se me pasó incluirlo. Vuelvo a hacer el merge request, a
ver si ahora sale bien.

On Wed, Jan 16, 2019 at 3:34 PM Alberto Garcia <email address hidden> wrote:

> Review: Resubmit
>
> Victor: As a test of the MR process it is fine, but you should specify the
> target branch as
> ~albertog/siesta/trunk-elsi-dm
>
> --
> https://code.launchpad.net/~garsua/siesta/trunk-elsi-dm/+merge/361820
> You are the owner of lp:~garsua/siesta/trunk-elsi-dm.
>

Unmerged revisions

696. By Victor GS on 2019-01-16

Cosmetic changes on m_elsi_interface.F90
- Removed "use fdf, only: fdf_get" from elsi_real_solver and elsi_complex_solver subroutines
- Unindented lines from 401 to 510 (in elsi_real_solver) and from 1351 to 1460 (in elsi_complex_solver)

695. By Alberto Garcia on 2019-01-15

Do not get the EDM during the SCF cycle + NTPoly support

* In compute_dm, the call to the ELSI ('get_dm') interface uses a
flag to disable the generation of the EDM matrix. In this case
only the DM is computed.

After the scf loop, in 'post_scf_work', a further call to the ELSI
interface requests (only) the EDM.

Note that this is achieved through a logical flag 'Get_EDM_Only',
which is not really appropriate. It would be better to have a
more explicit flag, such as:

           output_mode="DM|EDM"

The ELSI shutdown has been moved towards the end of 'siesta_forces',
and the 'Siesta_Worker' logic preserved in that routine (even though
it is not working elsewhere).

* NTpoly support has been added to the interface

(Thanks to Victor M. Garcia-Suarez and Victor Yu)

694. By Alberto Garcia on 2018-10-10

Wrap MPI check on number of procs for ELSI solver

693. By Alberto Garcia on 2018-09-15

Add Si quantum dot test case for ELSI

692. By Alberto Garcia on 2018-09-14

Fix bug in computation of Delta-V for PEXSI mu bracketing

A new array is needed to properly update the value of the
change in potential.

(+ added a declaration for 'date_stamp' in the auxiliary
code for version compatibility)

691. By Alberto Garcia on 2018-08-30

Change the spin-reduction convention for entropy

For ELSI versions after 2018-08-17, there is no need to reduce over spins
when computing the entropy.

To use older versions (such as the 2.0.2 release), use the preprocessor symbol

    SIESTA__ELSI__OLD_SPIN_CONVENTION

If the version is 'old', but the above symbol is not used, a compilation error will
be triggered. (This works by means of a call to 'elsi_get_datestamp', which was added just
around the same time as the spin-reduction-convention change: Aug 17 vs Aug 21, 2018.
ELSI versions in between will not work without further intervention.

690. By Alberto Garcia on 2018-07-10

Update documentation. Check that Nodes is a multiple of nk*nspin

689. By Alberto Garcia on 2018-07-04

Fix weight of DM and EDM. Working

688. By Alberto Garcia on 2018-07-04

Do not make shadow copies of elsi_global_comm

687. By Alberto Garcia on 2018-07-04

Change some ptrs to allocs. Fix communicators

=== modified file 'Docs/siesta.tex'
--- Docs/siesta.tex	2019-01-04 07:01:47 +0000
+++ Docs/siesta.tex	2019-01-16 11:00:58 +0000
@@ -952,6 +952,33 @@
   LIBS += -Wl,--allow-multiple-definition -lpexsi_linux <>
 \end{shellexample}
 
+  \item[\href{http://elsi-interchange.org}{ELSI}]%
+  \index{ELSI}%
+  \index{External library!ELSI}%
+  The ELSI library may be used with \siesta\ for access to a range of
+  solvers, see Sec.~\ref{SolverELSI}. Currently the interface is
+  implemented (tested) as of ELSI version 2.0.2. If
+  newer versions retain the same interface they may also be used.
+
+  Add these flags to your \file{arch.make} file to enable ELSI
+\begin{shellexample}
+  INCFLAGS += -I/opt/elsi/include
+  LIBS += -L/opt/elsi/lib <>
+  FPPFLAGS += -DSIESTA__ELSI
+\end{shellexample}
+  \index{compile!pre-processor!-DSIESTA\_\_ELSI}
+  where \shell{<>} represents the appropriate ELSI libraries (see the
+  ELSI installation instructions).
+  %
+  If one experiences linker failures, one possible solution that may
+  help is
+\begin{shellexample}
+  LIBS += -lmpi_cxx -lstdc++
+\end{shellexample}
+  which is due to ELSI containing some parts written in C++, while the
+  linking is done by the Fortran compiler. The exact library name for
+  your MPI vendor may vary.
+
 
   \item[CheSS]%
   \index{CheSS}%
@@ -6021,6 +6048,11 @@
 of the density matrix via an efficient scheme of selected
 inversion (see Sec~\ref{SolverPEXSI}).
 
+Additionally, \siesta\ can use the ELSI library (see
+Sec.~\ref{SolverELSI}) of solvers (which provides versions of OMM
+and PEXSI, in addition to diagonalization), and the new linear-scaling
+CheSS library (see Sec.~\ref{SolverCheSS})
+
 The calculation of the H and S matrix elements is always done with an
 O(N) method. The actual scaling is not linear for small systems, but
 it becomes O(N) when the system dimensions are larger than the scale
@@ -6044,8 +6076,8 @@
   Character string to choose among diagonalization (\fdf*{diagon}),
   cubic-scaling minimization (\fdf*{OMM}), Order-N (\fdf*{OrderN})
   solution of the Kohn-Sham Hamiltonian, \fdf*{transiesta}, the
-  PEXSI method (\fdf*{PEXSI}) or the \fdf*{CheSS} solver.
-  
+  PEXSI method (\fdf*{PEXSI}), ELSI solver (\fdf*{ELSI}) or the \fdf*{CheSS} solver.
+
 \end{fdfentry}
 
 
@@ -6867,6 +6899,91 @@
 
 \end{fdflogicalF}
 
+\subsection{The ELSI solver family}
+\label{SolverELSI}
+\index{ELSI solvers}
+
+The ELSI library provides a unified interface to a range of solvers,
+including ELPA (diagonalization), PEXSI, OMM, and SIPS (based on spectrum
+slicing). It can be downloaded and installed freely from
+\url{http://elsi-interchange.org}.
+
+The current interface in \siesta\ is based on the ``DM'' mode in ELSI:
+sparse H and S matrices are passed to the library, and sparse DM and
+EDM matrices are returned. Internally, the library performs any extra
+operations needed.  K-points and/or spin-polarization (in collinear
+form) are also supported, in fully parallel mode. This means that
+k-points/spin-polarized calculations will be carried out splitting the
+communicator for orbital distribution into nk$\times$nspin copies,
+where nk is the number of k-points and nspin the number of spin
+components. The total number of MPI processors must be a multiple of
+nk$\times$nspin.
+
+See Sec.~\ref{sec:libs} for details on installing \siesta\ with ELSI support.
+
+\subsubsection{Input parameters}
+
+The most important parameter is the solver to be used. Most other
+options are given default values by the program which are nearly
+always appropriate.
+
+\begin{fdfentry}{ELSI!Solver}[string]<ELPA>
+  A specification of the solver wanted. Possible values are
+  \begin{itemize}
+  \item ELPA
+  \item OMM
+  \item PEXSI
+  \item SIPS
+  \end{itemize}
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!Broadening!Method}[string]<''fermi''>
+The scheme for level broadening. Valid options are ``fermi'',
+``gauss'', ``mp'' (Methfessel-Paxton), ``cold''
+(Marzari-Vanderbilt cold smearing).
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!Output!Level}[integer]<0>
+ The level of detail provided in the output. Possible values are 0, 1,
+ 2, and 3.
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!Output!Json}[integer]<1>
+  If not 0, a separate log file in JSON format will be written out.
+\end{fdfentry}
+
+Other fdf options are mapped in a direct way to the options described in the
+ELSI manual:
+
+\begin{fdfentry}{ELSI!Broadening!MPOrder}[integer]<1>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!ELPA!Flavor}[integer]<2>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!OMM!Flavor}[integer]<0>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!OMM!ELPA!Steps}[integer]<3>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!OMM!Tolerance}[real]<10e-9>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!PEXSI!TasksPerPole}[integer]< {\bf no default}>
+  See the discussion on the three-level PEXSI parallelism in the ELSI manual.
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!PEXSI!TasksSymbolic}[integer]<1>
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!SIPS!Slices}[integer]<{\bf no default}>
+  See the discussion in the ELSI manual.
+\end{fdfentry}
+
+\begin{fdfentry}{ELSI!SIPS!ELPA!Steps}[integer]<2>
+\end{fdfentry}
+
 
 \subsection{The CheSS solver}
 \label{SolverCheSS}
 
=== modified file 'Src/MPI/mpi_siesta.F90'
--- Src/MPI/mpi_siesta.F90	2016-09-16 12:25:04 +0000
+++ Src/MPI/mpi_siesta.F90	2019-01-16 11:00:58 +0000
@@ -37,12 +37,29 @@
   USE MPI__INCLUDE, true_MPI_Comm_World => MPI_Comm_World
 #endif /* NO_MPI_INTERFACES */
 
+  ! The reason to define true_MPI_Comm_World as a pointer to the
+  ! (inmutable) MPI_Comm_World parameter in the MPI module is to keep
+  ! it as reference.  The MPI_Comm_World *variable* defined below can
+  ! be redefined at will.  This practice is needed because most Siesta
+  ! routines have hard-wired references to MPI_Comm_World as their
+  ! communicator. Instead of generalizing the interfaces and pass the
+  ! communicator as an argument (work in progress), we use the kludge
+  ! of re-defining MPI_Comm_World.
+  
 ! The following construction allows to supplant MPI_Comm_World within SIESTA,
 ! and to use it as a subroutine with its own internal MPI communicator.
 
+  ! Siesta-instances should refer to MPI_Comm_DFT
+  ! This is the case, for example, when a driver program splits the
+  ! global communicator to dispatch several simultaneous Siesta instances
+  ! Typically, comm_world = comm_dft, but not for calculations (PEXSI, ELSI)
+  ! for which only a subset of processors carry out the core Siesta operations
+  ! that have hard-wired references to mpi_comm_world
+  
   integer, public :: MPI_Comm_World = true_MPI_Comm_World
+  integer, public :: MPI_Comm_DFT = true_MPI_Comm_World
 
-  public :: true_MPI_Comm_World
+  public    :: true_MPI_Comm_World
 
 
 #ifdef GRID_SP
 
=== modified file 'Src/Makefile'
--- Src/Makefile	2018-12-06 09:30:22 +0000
+++ Src/Makefile	2019-01-16 11:00:58 +0000
@@ -156,6 +156,8 @@
 	write_orb_indx.o \
         die.o m_pexsi.o m_pexsi_driver.o m_pexsi_dos.o m_pexsi_local_dos.o\
 		m_chess.o \
+        m_elsi_interface.o \
+        fold_auxcell.o \
         m_redist_spmatrix.o \
         class_Distribution.o\
         m_dminim.o m_zminim.o \
@@ -293,7 +295,7 @@
 		    "FFLAGS=$(FFLAGS:$(IPO_FLAG)=)" module )
 
 #--------------------------------------------------------------
-MS=MatrixSwitch.a
+MS?=MatrixSwitch.a
 $(MS): $(MPI_INTERFACE)
 	(cd MatrixSwitch/src ; \
 	 $(MAKE) -j 1 \
@@ -641,11 +643,11 @@
 class_TriMat.o: alloc.o intrinsic_missing.o
 coceri.o: files.o periodic_table.o precision.o units.o
 compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o
-compute_dm.o: iodmhs_netcdf.o kpoint_scf.o m_chess.o m_dminim.o m_energies.o
-compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o
-compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o
-compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o
-compute_dm.o: sparse_matrices.o sys.o units.o
+compute_dm.o: iodmhs_netcdf.o kpoint_scf.o m_chess.o m_dminim.o
+compute_dm.o: m_elsi_interface.o m_energies.o m_eo.o m_hsx.o m_pexsi_driver.o
+compute_dm.o: m_rmaxh.o m_spin.o m_steps.o m_transiesta.o m_ts_global_vars.o
+compute_dm.o: m_zminim.o normalize_dm.o ordern.o parallel.o precision.o
+compute_dm.o: siesta_geom.o siesta_options.o sparse_matrices.o sys.o units.o
 compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o
 compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o
 compute_energies.o: class_SpData2D.o dhscf.o files.o m_dipol.o m_energies.o
@@ -683,11 +685,12 @@
 dfscf.o: meshphi.o parallel.o parallelsubs.o precision.o sys.o
 dhscf.o: alloc.o atmfuncs.o bsc_xcmod.o cellxc_mod.o delk.o dfscf.o
 dhscf.o: doping_uniform.o files.o forhar.o iogrid_netcdf.o m_charge_add.o
-dhscf.o: m_efield.o m_hartree_add.o m_iorho.o m_iotddft.o m_mesh_node.o
-dhscf.o: m_ncdf_io.o m_ncdf_siesta.o m_partial_charges.o m_rhog.o m_spin.o
-dhscf.o: m_ts_global_vars.o m_ts_hartree.o m_ts_options.o m_ts_voltage.o mesh.o
-dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o
-dhscf.o: rhofft.o rhoofd.o siesta_options.o sys.o units.o vmat.o
+dhscf.o: m_efield.o m_elsi_interface.o m_hartree_add.o m_iorho.o m_iotddft.o
+dhscf.o: m_mesh_node.o m_ncdf_io.o m_ncdf_siesta.o m_partial_charges.o m_rhog.o
+dhscf.o: m_spin.o m_ts_global_vars.o m_ts_hartree.o m_ts_options.o
+dhscf.o: m_ts_voltage.o mesh.o meshdscf.o meshsubs.o moremeshsubs.o parallel.o
+dhscf.o: parsing.o precision.o rhofft.o rhoofd.o siesta_options.o sys.o units.o
+dhscf.o: vmat.o
 diag.o: alloc.o diag_option.o parallel.o precision.o sys.o
 diag2g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o
 diag2g.o: sys.o
@@ -838,6 +841,8 @@
 m_dscfcomm.o: alloc.o parallel.o parallelsubs.o precision.o schecomm.o
 m_efield.o: atmfuncs.o m_cite.o m_ts_global_vars.o mesh.o parallel.o
 m_efield.o: precision.o siesta_cml.o siesta_geom.o sys.o units.o
+m_elsi_interface.o: alloc.o class_Distribution.o fold_auxcell.o m_mpi_utils.o
+m_elsi_interface.o: m_redist_spmatrix.o parallel.o precision.o units.o
 m_energies.o: precision.o
 m_eo.o: precision.o
 m_evolve.o: atomlist.o cranknic_evolg.o cranknic_evolk.o m_spin.o precision.o
@@ -1194,8 +1199,9 @@
 post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o
 post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o
 post_scf_work.o: diagon.o final_H_f_stress.o kpoint_scf.o m_dminim.o
-post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o
-post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
+post_scf_work.o: m_elsi_interface.o m_energies.o m_eo.o m_spin.o m_steps.o
+post_scf_work.o: m_zminim.o mneighb.o parallel.o siesta_geom.o siesta_options.o
+post_scf_work.o: sparse_matrices.o
 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
@@ -1288,11 +1294,12 @@
 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
-siesta_forces.o: kpoint_scf.o m_check_walltime.o m_convergence.o m_energies.o
-siesta_forces.o: m_forces.o m_initwf.o m_iodm_old.o m_mixing.o m_mixing_scf.o
-siesta_forces.o: m_mpi_utils.o m_ncdf_siesta.o m_pexsi.o m_pexsi_driver.o
-siesta_forces.o: m_rhog.o m_spin.o m_steps.o m_stress.o m_transiesta.o
-siesta_forces.o: m_ts_charge.o m_ts_electype.o m_ts_global_vars.o m_ts_method.o
+siesta_forces.o: kpoint_scf.o m_check_walltime.o m_convergence.o
+siesta_forces.o: m_elsi_interface.o m_energies.o m_forces.o m_initwf.o
+siesta_forces.o: m_iodm_old.o m_mixing.o m_mixing_scf.o m_mpi_utils.o
+siesta_forces.o: m_ncdf_siesta.o m_pexsi.o m_pexsi_driver.o m_rhog.o m_spin.o
+siesta_forces.o: m_steps.o m_stress.o m_transiesta.o m_ts_charge.o
+siesta_forces.o: m_ts_electype.o m_ts_global_vars.o m_ts_method.o
 siesta_forces.o: m_ts_options.o mixer.o parallel.o post_scf_work.o precision.o
 siesta_forces.o: save_density_matrix.o scfconvergence_test.o setup_H0.o
 siesta_forces.o: setup_hamiltonian.o siesta_cml.o siesta_dicts.o siesta_geom.o
@@ -1493,6 +1500,7 @@
 m_final_h_f_stress.o: final_H_f_stress.o
 m_find_kgrid.o: find_kgrid.o
 m_fire_optim.o: fire_optim.o
+m_fold_auxcell.o: fold_auxcell.o
 m_forhar.o: forhar.o
 m_get_kpoints_scale.o: get_kpoints_scale.o
 m_gradient.o: gradient.o
 
=== modified file 'Src/compute_dm.F'
--- Src/compute_dm.F	2018-11-09 09:36:46 +0000
+++ Src/compute_dm.F	2019-01-16 11:00:58 +0000
@@ -36,6 +36,9 @@
 #ifdef SIESTA__PEXSI
       use m_pexsi_solver,  only: pexsi_solver
 #endif
+#ifdef SIESTA__ELSI
+      use m_elsi_interface,  only: elsi_getdm
+#endif
       use m_hsx, only      : write_hs_formatted
 #ifdef MPI
       use mpi_siesta
@@ -75,7 +78,7 @@
       if (SIESTA_worker) call timer( 'compute_dm', 1 )
 
 #ifdef MPI
-      call MPI_Bcast(isolve,1,MPI_integer,0,true_MPI_Comm_World,mpierr)
+      call MPI_Bcast(isolve,1,MPI_integer,0,MPI_Comm_DFT,mpierr)
 #endif     
 
       if (SIESTA_worker) then
@@ -137,6 +140,27 @@
       endif
       if (.not. SIESTA_worker) RETURN
 #endif
+#ifdef SIESTA__ELSI
+      if (isolve .eq. SOLVE_ELSI) then
+        ! This test done in node 0 since NonCol and SpOrb
+        ! are not set for ELSI-solver-only processes
+         if (ionode) then
+            if (spin%NCol .or. spin%SO) call die(
+     $               "The ELSI solver does not implement "//
+     $               "non-coll spins or Spin-orbit yet")
+         endif
+         call elsi_getdm(iscf, no_s, spin%spinor, 
+     &              no_l, maxnh, no_u,
+     &              numh, listhptr, listh,
+     &              H, S, qtot, temp, 
+     &              xijo,
+     &              kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
+     &              eo, qo, Dscf, Escf, ef, Entropy,
+     &              occtol, neigwanted, Get_EDM_Only=.false.)
+         Ecorrec = 0.0_dp
+      endif
+      if (.not. SIESTA_worker) RETURN
+#endif
       ! Here we decide if we want to calculate one or more SCF steps by
       ! diagonalization before proceeding with the OMM routine
       CallDiagon=.false.
 
=== modified file 'Src/dhscf.F'
--- Src/dhscf.F	2019-01-04 07:01:47 +0000
+++ Src/dhscf.F	2019-01-16 11:00:58 +0000
@@ -694,6 +694,10 @@
       use m_ts_voltage, only: ts_voltage
       use m_ts_hartree, only: ts_hartree_fix
 
+#ifdef SIESTA__ELSI
+      use m_elsi_interface, only: elsi_save_potential
+#endif
+
       implicit none
 
       integer
@@ -1653,6 +1657,12 @@
 #endif
       endif
 
+#ifdef SIESTA__ELSI
+      ! This routine, and the associated data, live
+      ! in the ELSI interface module
+      call elsi_save_potential(ntpl,nspin,Vscf,comm=MPI_Comm_World)
+#endif
+
 C ----------------------------------------------------------------------
 C Print vacuum level
 C ----------------------------------------------------------------------
 
=== added file 'Src/fold_auxcell.f90'
--- Src/fold_auxcell.f90	1970-01-01 00:00:00 +0000
+++ Src/fold_auxcell.f90	2019-01-16 11:00:58 +0000
@@ -0,0 +1,85 @@
+module m_fold_auxcell
+  public :: fold_sparse_arrays
+  private
+  CONTAINS
+    subroutine fold_sparse_arrays(no_l,no_u,numh,listhptr,nnz,listh, &
+               numh_u,listhptr_u,nnz_u,listh_u,ind2ind_u)
+
+! Fold-in a sparse matrix from the auxiliary supercell into the
+! unit cell (see picture)
+
+      ! Number of orbitals handled by this node
+      integer, intent(in) :: no_l
+      ! Number of orbitals in unit cell
+      integer, intent(in) :: no_u
+      
+      ! Number of interactions per orbital; pointer to beginning of sparse array data
+      integer, intent(in) :: numh(no_l), listhptr(no_l)
+      ! Total number of interactions
+      integer, intent(in) :: nnz
+      ! Columns of the (rectangular) supercell-based matrix
+      integer, intent(in) :: listh(nnz)
+
+      ! Output: All interactions are collapsed to the unit cell orbitals
+
+      ! Number of interactions per orbital; pointer to beginning of sparse array data
+      integer, intent(out) :: numh_u(no_l), listhptr_u(no_l)
+      ! Total number of interactions
+      integer, intent(out) :: nnz_u
+      ! Columns of the (square) unit cell-based matrix
+      integer, allocatable, intent(out) :: listh_u(:)
+      ! Mapper of indexes from supercell-sparse-array to unit-cell sparse array
+      integer, allocatable, intent(out) :: ind2ind_u(:)
+
+
+      ! Local variables
+      integer :: iuo, ind, j, jo, j_u, ind_u, juo
+      integer, allocatable :: mask(:)
+
+      allocate(mask(no_u))
+
+      ! Find out how many "folded" interactions there are
+      nnz_u = 0
+      do iuo = 1,no_l
+         mask = 0
+         do j = 1,numh(iuo)
+            ind = listhptr(iuo) + j
+            jo = listh(ind)
+            juo = mod(jo-1,no_u) + 1
+            mask(juo) = 1    ! Found one
+         enddo
+         numh_u(iuo) = sum(mask)
+         nnz_u = nnz_u + numh_u(iuo)
+      enddo
+
+      allocate(listh_u(nnz_u))
+      allocate(ind2ind_u(nnz))
+
+      ! Generate folded pointer array
+      listhptr_u(1) = 0
+      do iuo = 2, no_l
+         listhptr_u(iuo) = listhptr_u(iuo-1) + numh_u(iuo-1)
+      enddo
+
+      ! Complete the mapping
+      do iuo = 1,no_l
+         mask(:) = 0
+         ind_u = listhptr_u(iuo)
+         ind = listhptr(iuo)
+         do j = 1,numh(iuo)
+            ind = ind + 1
+            jo = listh(ind)
+            juo = mod(jo-1,no_u) + 1
+            if (mask(juo) > 0) then
+               ! juo already seen and its place recorded
+               ind2ind_u(ind) = mask(juo)
+            else
+               ind_u = ind_u + 1
+               listh_u(ind_u) = juo
+               ind2ind_u(ind) = ind_u   ! map
+               mask(juo) = ind_u  ! record 
+            endif
+         enddo
+      enddo
+    end subroutine fold_sparse_arrays
+end module m_fold_auxcell
 
=== modified file 'Src/fsiesta_mpi.F90'
--- Src/fsiesta_mpi.F90	2018-12-03 22:23:36 +0000
+++ Src/fsiesta_mpi.F90	2019-01-16 11:00:58 +0000
@@ -197,6 +197,7 @@
                                                               ! MPI_COMM_WORLD
   use mpi_siesta, only: MPI_Comm_Siesta => MPI_Comm_World ! What siesta uses
                                                           ! as MPI_Comm_World
+  use mpi_siesta, only: MPI_Comm_DFT          ! Siesta-instance (dft-calc)
   use mpi_siesta, only: MPI_Integer           ! Integer data type
   use mpi_siesta, only: MPI_Character         ! Character data type
   use mpi_siesta, only: MPI_Double_Precision  ! Real double precision type
@@ -372,6 +373,9 @@
                 // trim(label) // ' 2> /dev/null')
   endif
 
+  ! Set the whole-siesta-instance (dft calc) communicator
+  MPI_Comm_DFT = MPI_Comm_Siesta
+
 #endif
 
 ! Initialize flags and counters
 
=== modified file 'Src/initparallel.F'
--- Src/initparallel.F	2018-11-23 10:32:56 +0000
+++ Src/initparallel.F	2019-01-16 11:00:58 +0000
@@ -16,7 +16,7 @@
       use fdf
       use siesta_options, only: want_domain_decomposition
       use siesta_options, only: want_spatial_decomposition
-      use siesta_options, only: isolve, SOLVE_ORDERN, SOLVE_PEXSI
+      use siesta_options, only: isolve, SOLVE_ORDERN
       use siesta_options, only: rcoor
       use parallel,     only : Node, Nodes, BlockSize, ProcessorY
       use parallelsubs, only : WhichNodeOrb, GetNodeOrbs
 
=== added file 'Src/m_elsi_interface.F90'
--- Src/m_elsi_interface.F90	1970-01-01 00:00:00 +0000
+++ Src/m_elsi_interface.F90	2019-01-16 11:00:58 +0000
@@ -0,0 +1,1601 @@
+!
+! Alberto Garcia, February-July 2018
+! Modified by Victor M. Garcia-Suarez. January 2019
+!   (Introduction of an extra flag to only get the EDM instead of carrying
+!    out a full computation --- to be refactored)
+!
+! ELSI DM-based interface to Siesta. It uses the sparse matrices from Siesta,
+! and obtains the DM (and optionally the EDM) matrices in sparse form.
+!
+! The elsi_getdm routine is in principle able to perform (spin-polarized)
+! calculations for real matrices (i.e., at the Gamma point), and periodic
+! calculations for complex matrices (i.e., multiple k-points), including spin.
+!
+! The structure of the solver routine is such that it will detect when it is
+! called for the first scf step, so it can perform any needed initialization.
+! The same idea can be used for the diagonalization mode, with (more extensive)
+! appropriate changes.
+!
+! The module also exports the "elsi_finalize_scfloop" routine, to be called from
+! the appropriate place. Some variables are kept at the module level for this.
+!
+! Usage: Compile Siesta with -DSIESTA__ELSI
+!        Define
+!           SolutionMethod ELSI
+!        in the fdf file
+! TODO:
+!        -  MPI.Nprocs.SIESTA is not working -- maybe we will remove that feature
+!        -  Add more documentation
+!        -  Maybe refactor a few things
+!
+module m_elsi_interface
+
+#if SIESTA__ELSI
+
+  use precision, only: dp
+  use elsi
+
+  implicit none
+
+  private
+
+  integer, parameter :: ELPA_SOLVER       = 1 ! solver
+  integer, parameter :: OMM_SOLVER        = 2 ! solver
+  integer, parameter :: PEXSI_SOLVER      = 3 ! solver
+  integer, parameter :: SIPS_SOLVER       = 5 ! solver
+  integer, parameter :: NTPOLY_SOLVER     = 6 ! solver
+  integer, parameter :: MULTI_PROC        = 1 ! parallel_mode
+  integer, parameter :: SIESTA_CSC        = 2 ! distribution
+  integer, parameter :: GAUSSIAN          = 0 ! broadening
+  integer, parameter :: FERMI             = 1 ! broadening
+  integer, parameter :: METHFESSEL_PAXTON = 2 ! broadening
+  integer, parameter :: CUBIC             = 3 ! broadening
+  integer, parameter :: COLD              = 4 ! broadening
+  integer, parameter :: ELSI_NOT_SET      = -910910
+
+  type(elsi_handle) :: elsi_h
+
+  integer :: elsi_global_comm    ! Used by all routines. Freed at end of scf loop
+  integer :: which_solver
+  integer :: which_broad
+  integer :: out_level
+  integer :: out_json
+  integer :: mp_order
+  integer :: elpa_flavor
+  integer :: omm_flavor
+  integer :: omm_n_elpa
+  integer :: pexsi_tasks_per_pole
+  integer :: pexsi_tasks_symbolic
+  integer :: sips_n_slice
+  integer :: sips_n_elpa
+  integer :: ntpoly_method
+
+  real(dp) :: omm_tol
+  real(dp) :: ntpoly_filter
+  real(dp) :: ntpoly_tol
+
+  character(len=6) :: solver_string
+  character(len=5) :: broad_string
+
+  real(dp), allocatable :: v_old(:,:)    ! For mu update in PEXSI solver
+  real(dp), allocatable :: delta_v(:,:)   ! For mu update in PEXSI solver
+
+  public :: elsi_getdm
+  public :: elsi_finalize_scfloop
+  public :: elsi_save_potential
+
+CONTAINS
+
+subroutine elsi_getdm(iscf, no_s, nspin, no_l, maxnh, no_u,  &
+     numh, listhptr, listh, H, S, qtot, temp, &
+     xijo, nkpnt, kpoint, kweight,    &
+     eo, qo, Dscf, Escf, ef, Entropy, occtol, neigwanted, Get_EDM_Only)
+
+  !
+  ! Analogous to 'diagon', it dispatches ELSI solver routines as needed
+  !
+
+  use m_fold_auxcell, only: fold_sparse_arrays ! Could be called in state_init
+
+! Missing for now
+!  eo(no_u,nspin,nk)  : Eigenvalues
+!  qo(no_u,nspin,nk)  : Occupations of eigenstates
+
+
+     real(dp), intent(inout) :: H(:,:), S(:)    ! Note: we might overwrite these
+     integer, intent(in) ::  iscf, maxnh, no_u, no_l, no_s, nkpnt
+     integer, intent(in) ::  neigwanted, nspin
+     integer, intent(in) ::  listh(maxnh), numh(no_l), listhptr(no_l)
+     real(dp), intent(in)  ::  kpoint(3,nkpnt), qtot, temp, kweight(nkpnt), occtol,xijo(3,maxnh)
+
+      real(dp), intent(out) ::  Dscf(maxnh,nspin), ef, Escf(maxnh,nspin), Entropy
+      real(dp), intent(out) ::  eo(no_u,nspin,nkpnt), qo(no_u,nspin,nkpnt)
+
+      ! Interim flag to just get the EDM
+      ! Note that, if .true., the DM is NOT obtained
+      ! This needs to be refactored
+      
+      logical, intent(in) :: Get_EDM_Only 
+
+
+      logical :: gamma, using_aux_cell
+      integer, allocatable :: numh_u(:), listhptr_u(:), listh_u(:)
+      integer, allocatable :: ind2ind_u(:)
+
+      !
+      real(dp), allocatable, dimension(:,:)  :: Dscf_u, Escf_u, H_u
+      real(dp), allocatable, dimension(:)    :: S_u
+
+      integer :: iuo, ispin, j, ind, ind_u, nnz_u
+
+      external die
+
+      gamma = ((nkpnt == 1) .and. (sum(abs(kpoint(:,1))) == 0.0_dp))
+      using_aux_cell =  (no_s /= no_u)
+
+      if (gamma) then
+
+         if  (.not. using_aux_cell) then
+
+            call elsi_real_solver(iscf, no_u, no_l, nspin, &
+                     maxnh, listhptr, listh, qtot, temp, &
+                     H, S, Dscf, Escf, ef, Entropy, Get_EDM_Only)
+
+         else
+
+            ! We fold-in the sparse arrays so that they add up all the
+            ! matrix elements whose 'column' supercell index maps to the same
+            ! unit-cell column. Note that they are still sparse.
+
+            ! First, determine the appropriate index arrays (ending in _u), and
+            ! a mapper ind2ind_u
+
+            allocate(numh_u(no_l), listhptr_u(no_l))
+            call fold_sparse_arrays(no_l,no_u,  &
+                                    numh,listhptr,maxnh,listh, &
+                                    numh_u,listhptr_u,nnz_u,listh_u,ind2ind_u)
+
+            allocate(H_u(nnz_u,nspin), S_u(nnz_u))
+            S_u = 0
+            H_u = 0
+               do iuo = 1,no_l
+                  do j = 1,numh(iuo)
+                     ind = listhptr(iuo) + j
+                     ind_u = ind2ind_u(ind)
+                     S_u(ind_u) = S_u(ind_u) + S(ind)
+                     do ispin = 1, nspin
+                        H_u(ind_u,ispin) = H_u(ind_u,ispin) + H(ind,ispin)
+                     enddo
+                  enddo
+               enddo
+
+            ! We can now call the standard real solver routine
+            allocate(Dscf_u(nnz_u,nspin), Escf_u(nnz_u,nspin))
+
+            call elsi_real_solver(iscf, no_u, no_l, nspin, &
+                     nnz_u, listhptr_u, listh_u, qtot, temp, &
+                     H_u, S_u, Dscf_u, Escf_u, ef, Entropy, Get_EDM_Only)
+
+            deallocate(H_u, S_u)
+            deallocate(numh_u, listhptr_u, listh_u)
+
+
+            ! Unfold. We put the same '_u' DM entry into all image slots.
+            do iuo = 1,no_l
+               do j = 1,numh(iuo)
+                  ind = listhptr(iuo) + j
+                  ind_u = ind2ind_u(ind)
+                  do ispin = 1, nspin
+                     Dscf(ind,ispin) = Dscf_u(ind_u,ispin)
+                     Escf(ind,ispin) = Escf_u(ind_u,ispin)
+                  enddo
+               enddo
+            enddo
+            deallocate(Dscf_u, Escf_u)
+            deallocate(ind2ind_u)
+
+         endif  ! using auxiliary supercell with Gamma sampling
+
+      else
+
+         ! We need more preparation
+         call elsi_kpoints_dispatcher(iscf, no_s, nspin, no_l, maxnh, no_u,  &
+              numh, listhptr, listh, H, S, qtot, temp, &
+              xijo, nkpnt, kpoint, kweight,    &
+              eo, qo, Dscf, Escf, ef, Entropy, occtol, neigwanted, Get_EDM_Only)
+
+      endif
+
+end subroutine elsi_getdm
+
+subroutine elsi_get_opts()
+
+  use fdf,         only: fdf_get
+
+  solver_string        = fdf_get("ELSISolver", "elpa")
+  out_level            = fdf_get("ELSIOutputLevel", 0)
+  out_json             = fdf_get("ELSIOutputJson", 1)
+  broad_string         = fdf_get("ELSIBroadeningMethod", "fermi")
+  mp_order             = fdf_get("ELSIBroadeningMPOrder", 1)
+  elpa_flavor          = fdf_get("ELSIELPAFlavor", 2)
+  omm_flavor           = fdf_get("ELSIOMMFlavor", 0)
+  omm_n_elpa           = fdf_get("ELSIOMMELPASteps", 3)
+  omm_tol              = fdf_get("ELSIOMMTolerance", 1.0e-9_dp)
+  pexsi_tasks_per_pole = fdf_get("ELSIPEXSITasksPerPole", ELSI_NOT_SET)
+  pexsi_tasks_symbolic = fdf_get("ELSIPEXSITasksSymbolic", 1)
+  sips_n_slice         = fdf_get("ELSISIPSSlices", ELSI_NOT_SET)
+  sips_n_elpa          = fdf_get("ELSISIPSELPASteps", 2)
+  ntpoly_method        = fdf_get("ELSINTPOLYMethod", 2)
+  ntpoly_filter        = fdf_get("ELSINTPOLYFilter", 1.0e-9_dp)
+  ntpoly_tol           = fdf_get("ELSINTPOLYTolerance", 1.0e-6_dp)
+
+  select case (solver_string)
+  case ("elpa", "ELPA")
+    which_solver = ELPA_SOLVER
+  case ("omm", "OMM")
+    which_solver = OMM_SOLVER
+  case ("pexsi", "PEXSI")
+    which_solver = PEXSI_SOLVER
+  case ("sips", "SIPS", "SIPs")
+    which_solver = SIPS_SOLVER
+  case ("ntpoly", "NTPOLY", "NTPoly")
+    which_solver = NTPOLY_SOLVER
+  case default
+    which_solver = ELPA_SOLVER
+  end select
+
+  select case (broad_string)
+  case ("gauss")
+    which_broad = GAUSSIAN
+  case ("fermi")
+    which_broad = FERMI
+  case ("mp")
+    which_broad = METHFESSEL_PAXTON
+  case ("cubic")
+    which_broad = CUBIC
+  case ("cold")
+    which_broad = COLD
+  case default
+    which_broad = FERMI
+  end select
+
+end subroutine elsi_get_opts
+
+!======================================================================================
+! ELSI takes 1D block-cyclic distributed CSC/CSR matrices as its
+! input/output.
+!
+! But note taht this version assumes *the same* distributions for Siesta (setup_H et al) and ELSI
+! operations.
+!
+subroutine elsi_real_solver(iscf, n_basis, n_basis_l, n_spin, nnz_l, row_ptr, &
+  col_idx, qtot, temp, ham, ovlp, dm, edm, ef, ets, Get_EDM_Only)
+
+  use m_mpi_utils, only: globalize_sum
+  use parallel,    only: BlockSize
+#ifdef MPI
+  use mpi_siesta
+#endif
+  use class_Distribution
+  use m_redist_spmatrix, only: aux_matrix, redistribute_spmatrix
+  use alloc
+
+  implicit none
+
+  integer,  intent(in)    :: iscf      ! SCF step counter
+  integer,  intent(in)    :: n_basis   ! Global basis
+  integer,  intent(in)    :: n_basis_l ! Local basis
+  integer,  intent(in)    :: n_spin
+  integer,  intent(in)    :: nnz_l     ! Local nonzero
+  integer,  intent(in)    :: row_ptr(n_basis_l)
+  integer,  intent(in), target    :: col_idx(nnz_l)
+  real(dp), intent(in)    :: qtot
+  real(dp), intent(in)    :: temp
+  real(dp), intent(inout), target :: ham(nnz_l,n_spin)
+  real(dp), intent(inout), target :: ovlp(nnz_l)
+  real(dp), intent(out)   :: dm(nnz_l,n_spin)
+  real(dp), intent(out)   :: edm(nnz_l,n_spin)
+  real(dp), intent(out)   :: ef        ! Fermi energy
+  real(dp), intent(out)   :: ets       ! Entropy/k, dimensionless
+
+  integer :: ierr
+  integer :: n_state
+  integer :: nnz_g
+
+  real(dp) :: energy
+
+  integer, allocatable, dimension(:) :: row_ptr2
+  integer, allocatable, dimension(:), target :: numh
+
+  integer :: elsi_Spatial_comm, elsi_Spin_comm
+
+  type(distribution) :: dist_global
+  type(distribution) :: dist_spin(2)
+
+  type(aux_matrix) :: pkg_global, pkg_spin   ! Packages for transfer
+
+  integer :: my_spin
+
+  integer :: my_no_l
+  integer :: my_nnz_l
+  integer :: my_nnz
+  integer, pointer  :: my_row_ptr2(:) => null()
+  integer  :: i, ih, ispin, spin_rank
+  real(dp) :: ets_spin
+
+  integer, pointer  :: my_col_idx(:)
+  real(dp), pointer :: my_S(:)
+  real(dp), pointer :: my_H(:)
+  real(dp), pointer :: my_DM(:) => null()
+  real(dp), pointer :: my_EDM(:) => null()
+
+  integer :: date_stamp
+
+  logical :: Get_EDM_Only
+
+  external :: timer
+
+#ifndef MPI
+  call die("This ELSI solver interface needs MPI")
+#endif
+
+  ! Global communicator is a duplicate of passed communicator
+  call MPI_Comm_Dup(MPI_Comm_DFT, elsi_global_comm, ierr)
+
+  call timer("elsi", 1)
+
+  ! Initialization
+  if (iscf == 1) then
+
+    ! Get ELSI options
+    call elsi_get_opts()
+      
+    ! Number of states to solve when calling an eigensolver
+    n_state = min(n_basis, n_basis/2+5)
+
+    ! Now we have all ingredients to initialize ELSI
+    call elsi_init(elsi_h, which_solver, MULTI_PROC, SIESTA_CSC, n_basis, &
+      qtot, n_state)
+
+    ! Output
+    call elsi_set_output(elsi_h, out_level)
+    call elsi_set_output_log(elsi_h, out_json)
+    call elsi_set_write_unit(elsi_h, 6)
+
+    ! Broadening
+    call elsi_set_mu_broaden_scheme(elsi_h, which_broad)
+    call elsi_set_mu_broaden_width(elsi_h, temp)
+    call elsi_set_mu_mp_order(elsi_h, mp_order)
+
+    ! Solver settings
+    call elsi_set_elpa_solver(elsi_h, elpa_flavor)
+
+    call elsi_set_omm_flavor(elsi_h, omm_flavor)
+    call elsi_set_omm_n_elpa(elsi_h, omm_n_elpa)
+    call elsi_set_omm_tol(elsi_h, omm_tol)
+
+    if (pexsi_tasks_per_pole /= ELSI_NOT_SET) then
+      call elsi_set_pexsi_np_per_pole(elsi_h, pexsi_tasks_per_pole)
+    end if
+
+    call elsi_set_pexsi_np_symbo(elsi_h, pexsi_tasks_symbolic)
+    call elsi_set_pexsi_temp(elsi_h, temp)
+!    call elsi_set_pexsi_gap(elsi_h, gap)
+!    call elsi_set_pexsi_delta_e(elsi_h, delta_e)
+    call elsi_set_pexsi_mu_min(elsi_h, -10.0_dp)
+    call elsi_set_pexsi_mu_max(elsi_h, 10.0_dp)
+
+    if (sips_n_slice /= ELSI_NOT_SET) then
+      call elsi_set_sips_n_slice(elsi_h, sips_n_slice)
+    end if
+
+    call elsi_set_sips_n_elpa(elsi_h, sips_n_elpa)
+    call elsi_set_sips_interval(elsi_h, -10.0_dp, 10.0_dp)
+
+    call elsi_set_ntpoly_method(elsi_h, ntpoly_method)
+    call elsi_set_ntpoly_filter(elsi_h, ntpoly_filter)
+    call elsi_set_ntpoly_tol(elsi_h, ntpoly_tol)
+
+ endif   ! iscf == 1
+
+ if (n_spin == 1) then
+
+    ! Sparsity pattern
+    call globalize_sum(nnz_l, nnz_g, comm=elsi_global_comm)
+
+    allocate(row_ptr2(n_basis_l+1))
+    row_ptr2(1:n_basis_l) = row_ptr(1:n_basis_l)+1
+    row_ptr2(n_basis_l+1) = nnz_l+1
+
+    call elsi_set_csc(elsi_h, nnz_g, nnz_l, n_basis_l, col_idx, row_ptr2)
+    deallocate(row_ptr2)
+
+    call elsi_set_csc_blk(elsi_h, BlockSize)
+    call elsi_set_mpi(elsi_h, elsi_global_comm)
+
+ else
+
+    ! MPI logic for spin polarization
+
+    ! Re-create numh, as we use it in the transfer
+    allocate(numh(n_basis_l))
+    numh(1) = row_ptr(2)
+    do i = 2, n_basis_l-1
+       numh(i) = row_ptr(i+1)-row_ptr(i)
+    enddo
+    numh(n_basis_l) = nnz_l - row_ptr(n_basis_l)
+
+    ! Split the communicator in spins and get distribution objects
+    ! for the data redistribution needed
+    ! Note that dist_spin is an array
+    call get_spin_comms_and_dists(elsi_global_comm,elsi_global_comm, &
+         blocksize, n_spin, &
+         dist_global,dist_spin, elsi_spatial_comm, elsi_spin_comm)
+
+    ! Find out which spin team we are in, and tag the spin we work on
+    call mpi_comm_rank( elsi_Spin_Comm, spin_rank, ierr )
+    my_spin = spin_rank+1  ! {1,2}
+
+
+    ! This is done serially, each time filling one spin set
+    ! Note that **all processes** need to have the same pkg_global
+
+    do ispin = 1, n_spin
+
+       ! Load pkg_global data package
+       pkg_global%norbs = n_basis
+       pkg_global%no_l  = n_basis_l
+       pkg_global%nnzl  = nnz_l
+       pkg_global%numcols => numh
+       pkg_global%cols    => col_idx
+
+       allocate(pkg_global%vals(2))
+       ! Link the vals items to the appropriate arrays (no extra memory here)
+       pkg_global%vals(1)%data => ovlp(:)
+       ! Note that we *cannot* say  => ham(:,my_spin)
+       ! and avoid the sequential loop, as then half the processors will send
+       ! the information for 'spin up' and the other half the information for 'spin down',
+       ! which is *not* what we want.
+       pkg_global%vals(2)%data => ham(:,ispin)
+
+       call timer("redist_orbs_fwd", 1)
+
+       ! We are doing the transfers sequentially. One spin team is
+       ! 'idle' (in the receiving side) in each pass, as the dist_spin(ispin) distribution
+       ! does not involve them.
+
+       call redistribute_spmatrix(n_basis,pkg_global,dist_global, &
+                                          pkg_spin,dist_spin(ispin),elsi_global_Comm)
+
+       call timer("redist_orbs_fwd", 2)
+
+       if (my_spin == ispin) then  ! Each team gets their own data
+
+          !nrows = pkg_spin%norbs          ! or simply 'norbs'
+          my_no_l = pkg_spin%no_l
+          my_nnz_l    = pkg_spin%nnzl
+          call MPI_AllReduce(my_nnz_l,my_nnz,1,MPI_integer,MPI_sum,elsi_Spatial_Comm,ierr)
+          ! generate off-by-one row pointer
+          call re_alloc(my_row_ptr2,1,my_no_l+1,"my_row_ptr2","elsi_solver")
+          my_row_ptr2(1) = 1
+          do ih = 1,my_no_l
+             my_row_ptr2(ih+1) = my_row_ptr2(ih) + pkg_spin%numcols(ih)
+          enddo
+
+          my_col_idx => pkg_spin%cols
+          my_S => pkg_spin%vals(1)%data
+          my_H => pkg_spin%vals(2)%data
+
+          call re_alloc(my_DM,1,my_nnz_l,"my_DM","elsi_solver")
+          call re_alloc(my_EDM,1,my_nnz_l,"my_EDM","elsi_solver")
+       endif
+
+       ! Clean pkg_global
+       nullify(pkg_global%vals(1)%data)
+       nullify(pkg_global%vals(2)%data)
+       deallocate(pkg_global%vals)
+       nullify(pkg_global%numcols)
+       nullify(pkg_global%cols)
+
+    enddo
+
+    call elsi_set_csc(elsi_h, my_nnz, my_nnz_l, my_no_l, my_col_idx, my_row_ptr2)
+    call de_alloc(my_row_ptr2,"my_row_ptr2","elsi_solver")
+
+    call elsi_set_csc_blk(elsi_h, BlockSize)
+    call elsi_set_spin(elsi_h, n_spin, my_spin)
+    call elsi_set_mpi(elsi_h, elsi_Spatial_comm)
+    call elsi_set_mpi_global(elsi_h, elsi_global_comm)
+
+ endif  ! n_spin
+
+  call timer("elsi-solver", 1)
+
+  if (n_spin == 1) then
+     if (.not.Get_EDM_Only) then
+       call elsi_dm_real_sparse(elsi_h, ham, ovlp, DM, energy)
+       call elsi_get_entropy(elsi_h, ets)
+     else
+       call elsi_get_edm_real_sparse(elsi_h, EDM)
+     endif
+  else
+     ! Solve DM, and get (at every step for now) EDM, Fermi energy, and entropy
+     ! Energy is already summed over spins
+     if (.not.Get_EDM_Only) then
+       call elsi_dm_real_sparse(elsi_h, my_H, my_S, my_DM, energy)
+       call elsi_get_entropy(elsi_h, ets_spin)
+     else
+       call elsi_get_edm_real_sparse(elsi_h, my_EDM)
+     endif
+#ifdef SIESTA__ELSI__OLD_SPIN_CONVENTION
+     ! NOTE**
+     ! For ELSI versions before 2018-08-17 we still need to sum the entropy over spins
+     ! ... but to figure out the version is not trivial, as the relevant routines changed...
+     call globalize_sum(ets_spin, ets, comm=elsi_Spin_comm)
+#else
+     ! If this gives an error, then your version of ELSI is old, and you should
+     ! be using the pre-processor symbol above
+     ! (This works because 'elsi_get_datestamp' was added just
+     ! around the same time as the spin-reduction-convention change) (Aug 17 vs Aug 21, 2018...)
+     ! If you are unlucky enough to have an ELSI version in between, get rid of it.
+     call elsi_get_datestamp(date_stamp)
+#endif
+  endif
+
+  call elsi_get_mu(elsi_h, ef)
+  ets = ets/temp
+
+  ! Ef, energy, and ets are known to all nodes
+
+  call timer("elsi-solver", 2)
+
+  if ( n_spin == 2) then
+     ! Now we need to redistribute back
+
+     do ispin = 1, n_spin
+
+        if (my_spin == ispin) then
+           ! Prepare pkg_spin to transfer the right spin information
+           ! The other fields (numcols, cols) are the same and are still there
+           ! Deallocate my_S and my_H
+           call de_alloc(pkg_spin%vals(1)%data,"pkg_spin%vals(1)%data","elsi_solver")
+           call de_alloc(pkg_spin%vals(2)%data,"pkg_spin%vals(2)%data","elsi_solver")
+
+           pkg_spin%vals(1)%data => my_DM(1:my_nnz_l)
+           pkg_spin%vals(2)%data => my_EDM(1:my_nnz_l)
+
+        endif
+
+        ! pkg_global is clean now
+        call timer("redist_orbs_bck", 1)
+        call redistribute_spmatrix(n_basis,pkg_spin,dist_spin(ispin) &
+                                          ,pkg_global,dist_global,elsi_global_Comm)
+        call timer("redist_orbs_bck", 2)
+
+        ! Clean pkg_spin
+        if (my_spin == ispin) then
+           ! Each team deallocates during "its" spin cycle
+           call de_alloc(my_DM, "my_DM", "elsi_solver")
+           call de_alloc(my_EDM,"my_EDM","elsi_solver")
+
+           nullify(pkg_spin%vals(1)%data)    ! formerly pointing to DM
+           nullify(pkg_spin%vals(2)%data)    ! formerly pointing to EDM
+           deallocate(pkg_spin%vals)
+           ! allocated in the direct transfer
+           call de_alloc(pkg_spin%numcols,"pkg_spin%numcols","elsi_solver")
+           call de_alloc(pkg_spin%cols,   "pkg_spin%cols",   "elsi_solver")
+        endif
+
+
+        ! In future, pkg_global%vals(1,2) could be pointing to DM and EDM,
+        ! and the 'redistribute' routine check whether the vals arrays are
+        ! associated, to use them instead of allocating them.
+        DM(:,ispin)  = pkg_global%vals(1)%data(:)
+        EDM(:,ispin) = pkg_global%vals(2)%data(:)
+        ! Check no_l
+        if (n_basis_l /= pkg_global%no_l) then
+           call die("Mismatch in no_l")
+        endif
+        ! Check listH
+        if (any(col_idx(:) /= pkg_global%cols(:))) then
+           call die("Mismatch in listH")
+        endif
+
+        ! Clean pkg_global
+        ! allocated by the transfer routine, but we did not actually
+        ! look at them
+        call de_alloc(pkg_global%numcols,"pkg_global%numcols","elsi_solver")
+        call de_alloc(pkg_global%cols,   "pkg_global%cols",   "elsi_solver")
+
+        call de_alloc(pkg_global%vals(1)%data,"pkg_global%vals(1)%data","elsi_solver")
+        call de_alloc(pkg_global%vals(2)%data,"pkg_global%vals(2)%data","elsi_solver")
+        deallocate(pkg_global%vals)
+
+     enddo
+
+     call MPI_Comm_Free(elsi_Spatial_comm, ierr)
+     call MPI_Comm_Free(elsi_Spin_comm, ierr)
+
+  endif
+
+  call timer("elsi", 2)
+
+
+end subroutine elsi_real_solver
+
+subroutine elsi_kpoints_dispatcher(iscf, no_s, nspin, no_l, maxnh, no_u,  &
+     numh, listhptr, listh, H, S, qtot, temp, &
+     xijo, nkpnt, kpoint, kweight,    &
+     eo, qo, Dscf, Escf, ef, Entropy, occtol, neigwanted, Get_EDM_Only)
+
+  use mpi_siesta, only: mpi_comm_dft
+  use mpi
+  use parallel, only: blocksize
+  use class_Distribution
+    use m_redist_spmatrix, only: aux_matrix, redistribute_spmatrix
+    use alloc
+
+  !
+  ! K-point redistribution, Hk and Sk building, and call to complex ELSI solver
+  !
+
+  use m_fold_auxcell, only: fold_sparse_arrays ! Could be called in state_init
+
+! Missing for now
+!  eo(no_u,nspin,nk)  : Eigenvalues
+!  qo(no_u,nspin,nk)  : Occupations of eigenstates
+
+
+     real(dp), intent(in), target :: H(:,:), S(:)    ! Note that now we do not change them
+     integer, intent(in) ::  iscf, maxnh, no_u, no_l, no_s, nkpnt
+     integer, intent(in) ::  neigwanted, nspin
+     integer, intent(in) ::  listhptr(no_l)
+     integer, intent(in), target ::  listh(maxnh), numh(no_l)
+
+      real(dp), intent(out) ::  Dscf(maxnh,nspin), ef, Escf(maxnh,nspin), Entropy
+      real(dp), intent(out) ::  eo(no_u,nspin,nkpnt), qo(no_u,nspin,nkpnt)
+      real(dp), intent(in)  ::  kpoint(3,nkpnt), qtot, temp, kweight(nkpnt), occtol,xijo(3,maxnh)
+
+
+      integer :: mpirank, kcolrank, npGlobal
+      integer :: npPerK, color, my_kpt_n
+
+      integer :: kpt_comm, kpt_col_comm
+      integer :: Global_Group, kpt_Group
+
+      integer, allocatable :: ranks_in_world(:), ranks_in_world_AllK(:,:)
+      type(distribution) :: dist_global
+      type(distribution), allocatable :: dist_k(:)
+
+      type(aux_matrix) :: pkg_global, pkg_k
+      integer :: nvals
+      real(dp), allocatable, target :: xijo_transp(:,:)
+      real(dp), allocatable :: my_xijo_transp(:,:)
+      real(dp), allocatable :: my_xij(:,:)
+
+      integer :: my_no_l, my_nnz_l
+      integer, pointer :: my_numh(:)
+      integer, pointer :: my_listh(:)
+      integer, pointer :: my_listhptr(:) => null()
+      real(dp), allocatable :: my_S(:)
+      real(dp), allocatable :: my_H(:,:)
+      real(dp), pointer :: buffer(:)  ! for unpacking help
+
+      real(dp), allocatable :: my_Escf(:,:)
+      real(dp), allocatable :: my_Dscf(:,:)
+      real(dp), allocatable, target :: my_Escf_reduced(:,:)
+      real(dp), allocatable, target :: my_Dscf_reduced(:,:)
+
+      complex(dp), allocatable :: DM_k(:,:)
+      complex(dp), allocatable :: EDM_k(:,:)
+      complex(dp), allocatable :: Hk(:,:)
+      complex(dp), allocatable :: Sk(:)
+
+      integer :: iuo, j, ind, ind_u, ispin
+      real(dp) :: kxij, my_kpoint(3)
+      complex(dp) :: kphs
+
+      integer :: i, ih, ik, ierr
+
+      integer, allocatable :: numh_u(:), listhptr_u(:), listh_u(:), ind2ind_u(:)
+      integer :: nnz_u
+
+      logical :: Get_EDM_Only
+
+      external die
+
+      ! Split the global communicator
+      ! Re-distribute H and S to the k-point (and spin) teams
+      ! Generate Hk, Sk
+      ! Call elsi_complex_solver
+      ! Construct and re-distribute global DM and EDM
+
+        ! Global communicator is a duplicate of passed communicator
+      call MPI_Comm_Dup(MPI_Comm_DFT, elsi_global_comm, ierr)
+      call MPI_Comm_Rank(elsi_global_comm, mpirank, ierr)
+      call MPI_Comm_Size(elsi_global_comm, npGlobal, ierr)
+
+      ! Split elsi_global_comm
+
+      npPerK    = npGlobal/nkpnt
+
+      ! Options for split: As many groups as nkpnt, so numbering is trivial
+      color = mpirank/npPerK !  :  color 0: 0,1,2,3  ; color 1: 4,5,6,7
+      call MPI_Comm_Split(elsi_global_comm, color, mpirank, kpt_Comm, ierr)
+      my_kpt_n = 1 + color   !       1 + mpirank/npPerK
+      ! Column communicator
+      color = mod(mpirank, npPerK) ! :  color 0: 0,4  1: 1,5  2: 2,6  3: 3,7
+      call MPI_Comm_Split(elsi_global_comm, color, mpirank, kpt_col_Comm, ierr) ! OK to use mpirank: just ordering
+      call MPI_Comm_Rank(kpt_col_comm, kcolrank, ierr)
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " rank in col:", kcolrank
+
+      ! Create distribution for k-point group
+      call MPI_Comm_Group(elsi_global_comm, Global_Group, Ierr)
+      call MPI_Comm_Group(kpt_Comm, kpt_Group, Ierr)
+      allocate(ranks_in_world(npPerK))
+      call MPI_Group_translate_ranks( kpt_Group, npPerK, &
+           (/ (i,i=0,npPerK-1) /), &
+           Global_Group, ranks_in_world, ierr )
+
+      call MPI_Group_Free(kpt_Group, ierr)
+
+      allocate (ranks_in_World_AllK(npPerK,nkpnt))
+       ! We need everybody to have this information, as all nodes
+       ! are part of the global distribution side of the communication
+       ! (global_comm is the common-address space)
+
+       ! Use the k-column communicator
+       call MPI_AllGather(ranks_in_world,npPerK,MPI_integer,&
+            Ranks_in_World_AllK(1,1),npPerK, &
+            MPI_integer,kpt_col_Comm,ierr)
+
+       allocate(dist_k(nkpnt))
+       ! Create distributions known to all nodes  (again, those in base_comm)
+       do ik = 1, nkpnt
+          call newDistribution(dist_k(ik), elsi_global_Comm, &
+               Ranks_in_World_AllK(:,ik),  &
+               TYPE_BLOCK_CYCLIC, blockSize, "kpt dist")
+       enddo
+       deallocate(ranks_in_world,Ranks_in_World_AllK)
+       call MPI_Barrier(elsi_global_Comm,ierr)
+
+      call newDistribution(dist_global,elsi_global_Comm, (/ (i, i=0, npGlobal-1) /), &
+           TYPE_BLOCK_CYCLIC,BlockSize,"global dist")
+      call MPI_Barrier(elsi_global_Comm,ierr)
+
+      ! Redistribute arrays
+
+      ! No need to go sequentially over k-points
+      ! Load pkg_global data package
+          pkg_global%norbs = no_u
+          pkg_global%no_l  = no_l
+          pkg_global%nnzl  = maxnh
+          pkg_global%numcols => numh
+          pkg_global%cols    => listh
+
+          nvals = 1 + 3 + nspin   ! S, xijo (tranposed), H(:,nspin)
+          allocate(pkg_global%vals(nvals))
+          ! Link the vals items to the appropriate arrays (no extra memory here)
+          pkg_global%vals(1)%data => S(:)
+          call transpose(xijo,xijo_transp)
+          do i = 1, 3
+             pkg_global%vals(1+i)%data => xijo_transp(:,i)
+          enddo
+          do ispin = 1, nspin
+             pkg_global%vals(4+ispin)%data => H(:,ispin)
+          enddo
+
+        ! Do sequential
+        do ik=1, nkpnt
+
+           call timer("redist_orbs_fwd", 1)
+           call redistribute_spmatrix(no_u,pkg_global,dist_global, &
+                                             pkg_k,dist_k(ik),elsi_global_Comm)
+           call timer("redist_orbs_fwd", 2)
+
+           if (my_kpt_n == ik) then
+              !------------------------------------------
+              ! Unpack info: real S and H (and index arrays) distributed over each kpt_comm
+              my_no_l   = pkg_k%no_l
+              my_nnz_l  = pkg_k%nnzl
+              my_numh => pkg_k%numcols
+
+              my_listh => pkg_k%cols
+
+              allocate(my_S(my_nnz_l))
+              my_S(:) = pkg_k%vals(1)%data(:)
+              call de_alloc(pkg_k%vals(1)%data)
+
+              allocate(my_xijo_transp(my_nnz_l,3))
+              do i = 1, 3
+                 buffer => pkg_k%vals(1+i)%data
+                 my_xijo_transp(:,i) = buffer(:)
+                 call de_alloc(pkg_k%vals(1+i)%data)
+              enddo
+
+              allocate(my_H(my_nnz_l,nspin))
+              do ispin = 1, nspin
+                 buffer => pkg_k%vals(4+ispin)%data
+                 my_H(:,ispin) = buffer(:)
+                 call de_alloc(pkg_k%vals(4+ispin)%data)
+              enddo
+              deallocate(pkg_k%vals)
+
+              ! Now we could clear the rest of pkg_k--
+              !  nullify(pkg_k%numcols)
+              !  nullify(pkg_k%cols)
+              !
+              ! but we need to remember to deallocate the actual arrays after use
+              ! it is probably safer to keep the pkg references
+              !---------------------------
+
+           endif
+        enddo   !ik
+
+          ! Clean pkg_global -- This is safe, as we use pointers to data only
+          do i = 1, size(pkg_global%vals)
+             nullify(pkg_global%vals(i)%data)
+          enddo
+          deallocate(pkg_global%vals)
+          nullify(pkg_global%numcols)
+          nullify(pkg_global%cols)
+
+          deallocate(xijo_transp)  ! Auxiliary array used for sending
+
+          ! generate listhptr for folding/unfolding operations
+          call re_alloc(my_listhptr,1,my_no_l,"my_listhptr","elsi_solver")
+          my_listhptr(1) = 0
+          do ih = 2,my_no_l
+             my_listhptr(ih) = my_listhptr(ih-1) + my_numh(ih-1)
+          enddo
+
+          ! The folded variables (*_u) are local to each team
+
+          allocate(numh_u(my_no_l), listhptr_u(my_no_l))
+          call fold_sparse_arrays(my_no_l,no_u, &
+                              my_numh,my_listhptr,my_nnz_l,my_listh, &
+                              numh_u,listhptr_u,nnz_u,listh_u,ind2ind_u)
+
+      !
+          call transpose(my_xijo_transp,my_xij)
+          deallocate(my_xijo_transp)
+
+      my_kpoint(:) = kpoint(:,my_kpt_n)
+
+      allocate(Hk(nnz_u,nspin), Sk(nnz_u))
+      Sk = 0
+      Hk = 0
+      do iuo = 1,my_no_l
+         do j = 1,my_numh(iuo)
+            ind = my_listhptr(iuo) + j
+            ind_u = ind2ind_u(ind)
+
+            kxij = my_kpoint(1) * my_xij(1,ind) +    &
+                   my_kpoint(2) * my_xij(2,ind) +    &
+                   my_kpoint(3) * my_xij(3,ind)
+            kphs = cdexp(dcmplx(0.0_dp, -1.0_dp)*kxij)
+
+            Sk(ind_u) = Sk(ind_u) + my_S(ind) *kphs
+            do ispin = 1, nspin
+               Hk(ind_u,ispin) = Hk(ind_u,ispin) + my_H(ind,ispin) *kphs
+            enddo
+         enddo
+      enddo
+
+      deallocate(my_S,my_H)
+      !
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done folding"
+      ! Prepare arrays for holding results
+      allocate(DM_k(nnz_u,nspin))
+      allocate(EDM_k(nnz_u,nspin))
+
+      call elsi_complex_solver(iscf, no_u, my_no_l, nspin, nnz_u, numh_u, listhptr_u, &
+                               listh_u, qtot, temp, Hk, Sk, DM_k, EDM_k, Ef, Entropy,  &
+                               nkpnt, my_kpt_n, kpoint(:,my_kpt_n), kweight(my_kpt_n),    &
+                               kpt_Comm, Get_EDM_Only )
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done elsi_complex_solver"
+      deallocate(listhptr_u, numh_u, listh_u)
+      deallocate(Hk,Sk)
+
+      ! Re-create DM and EDM:
+      ! Unfold within a given k
+      ! Add up all the k contributions with the appropriate phases
+
+      ! Prepare arrays for holding results: Note sizes: these are folded out
+      allocate(my_Dscf(my_nnz_l,nspin))
+      allocate(my_Escf(my_nnz_l,nspin))
+
+      do iuo = 1, my_no_l
+         do j = 1, my_numh(iuo)
+            ind = my_listhptr(iuo) + j
+            ind_u = ind2ind_u(ind)
+
+            kxij = my_kpoint(1) * my_xij(1,ind) +    &
+                 my_kpoint(2) * my_xij(2,ind) +    &
+                 my_kpoint(3) * my_xij(3,ind)
+            kphs = cdexp(dcmplx(0.0_dp, +1.0_dp)*kxij)
+
+            do ispin = 1, nspin
+               my_Dscf(ind,ispin) = real( DM_k(ind_u,ispin) * kphs, kind=dp )
+               my_Escf(ind,ispin) = real( EDM_k(ind_u,ispin) * kphs, kind=dp )
+            enddo
+         enddo
+      enddo
+
+      ! Apply the k-point weight to the (apparently normalized) DM and EDM that
+      ! come out of ELSI
+
+      my_Dscf = kweight(my_kpt_n) * my_Dscf
+      my_Escf = kweight(my_kpt_n) * my_Escf
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done generating my_Dscf"
+      deallocate(my_xij)
+      deallocate(ind2ind_u)
+      deallocate(DM_k,EDM_k)
+
+      if (my_kpt_n == 1 ) then
+         ! Prepare arrays for holding reduced data
+         allocate(my_Dscf_reduced(my_nnz_l,nspin))
+         allocate(my_Escf_reduced(my_nnz_l,nspin))
+         if (kcolrank /= 0) call die("Rank 0 in kpt_comm not doing kpt 1")
+      else
+         ! These should not be referenced
+         allocate(my_Dscf_reduced(1,1))
+         allocate(my_Escf_reduced(1,1))
+      endif
+
+      ! Use k-point column communicator, and reduce to rank 0,
+      ! which *should* correspond to kpt=1... (checked above)
+      call MPI_Reduce( my_Dscf, my_Dscf_reduced, nspin*my_nnz_l, MPI_Double_Precision, &
+           MPI_Sum, 0, kpt_col_comm, ierr )
+      call MPI_Reduce( my_Escf, my_Escf_reduced, nspin*my_nnz_l, MPI_Double_Precision, &
+           MPI_Sum, 0, kpt_col_comm, ierr )
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done reducing my_Dscf"
+      deallocate(my_Dscf, my_Escf)
+
+      ! redistribute to global distribution, only from the first k-point
+
+      if (my_kpt_n == 1) then
+
+         ! These bits are still there *** update if we ever clean pkgs after use
+         ! pkg_k%norbs = no_u
+         ! pkg_k%no_l  = my_no_l
+         ! pkg_k%nnzl  = my_nnz_l
+         ! pkg_k%numcols => my_numh
+         ! pkg_k%cols    => my_listh
+
+         nvals = 2*nspin   ! DM, EDM
+         allocate(pkg_k%vals(nvals))
+         do ispin = 1, nspin
+            pkg_k%vals(ispin)%data => my_Dscf_reduced(:,ispin)
+            pkg_k%vals(nspin+ispin)%data => my_Escf_reduced(:,ispin)
+         enddo
+
+      endif
+
+      ! Everybody participates in the transfer in the receiving side, but
+      ! only kpt=1 in the sending side, because we are using dist_k(1)
+      call timer("redist_dm-edm_bck", 1)
+      call redistribute_spmatrix(no_u,pkg_k,dist_k(1), &
+           pkg_global,dist_global,elsi_global_Comm)
+      call timer("redist_dm-edm_bck", 2)
+
+      ! Deallocate aux arrays
+      deallocate(my_Dscf_reduced, my_Escf_reduced)
+      if (my_kpt_n == 1) then
+         !Clean pkg_k in sender
+         deallocate(pkg_k%vals)   ! just pointers
+      endif
+
+      !Clean all pkg_k: These were actually allocated in the forward transfer
+      call de_alloc(pkg_k%numcols,"pkg_k%numcols")
+      call de_alloc(pkg_k%cols,"pkg_k%cols")
+
+      !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done cleaning pkg_k"
+
+      ! Unpack data (all processors, original global distribution)
+        ! In future, pkg_global%vals(:) could be pointing to DM and EDM,
+        ! and the 'redistribute' routine check whether the vals arrays are
+        ! associated, to use them instead of allocating them.
+         do ispin = 1, nspin
+            Dscf(:,ispin)  = pkg_global%vals(ispin)%data(:)
+            Escf(:,ispin) = pkg_global%vals(nspin+ispin)%data(:)
+         enddo
+        ! Check no_l
+        if (no_l /= pkg_global%no_l) then
+           call die("Mismatch in no_l at end of kpoints-dispatcher")
+        endif
+        ! Check listH
+        if (any(listh(:) /= pkg_global%cols(:))) then
+           call die("Mismatch in listH at end of kpoints-dispatcher")
+        endif
+        !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done Dscf"
+
+        ! Clean pkg_global
+        call de_alloc(pkg_global%numcols,"pkg_global%numcols","elsi_solver")
+        call de_alloc(pkg_global%cols,   "pkg_global%cols",   "elsi_solver")
+        do i = 1, size(pkg_global%vals)
+           call de_alloc(pkg_global%vals(i)%data,"pkg_global%vals%data","kpoints_dispatcher")
+        enddo
+        deallocate(pkg_global%vals)
+        !print *, mpirank, "| ", "k-point ", my_kpt_n, " Done cleaning pkg_global"
+
+        ! Reduction of entropy over kpt_col_comm is not necessary
+
+     call MPI_Comm_Free(kpt_comm, ierr)
+     call MPI_Comm_Free(kpt_col_comm, ierr)
+
+end subroutine elsi_kpoints_dispatcher
+
+! Clean up:  Finalize ELSI instance and free MPI communicator.
+!
+subroutine elsi_finalize_scfloop()
+
+  integer :: ierr
+
+  ! Make which_solver invalid
+  which_solver = ELSI_NOT_SET
+
+  if (allocated(v_old)) then
+    deallocate(v_old)
+    deallocate(delta_v)
+  end if
+
+  call elsi_finalize(elsi_h)
+
+  call MPI_Comm_Free(elsi_global_comm, ierr)
+
+end subroutine elsi_finalize_scfloop
+
+! Save Hartree + XC potential and find minimum and maximum change of it between
+! two SCF iterations.
+!
+subroutine elsi_save_potential(n_pts, n_spin, v_scf, comm)
+
+  use m_mpi_utils, only: globalize_min, globalize_max
+  use parallel, only: ionode, node
+  use units, only:    eV
+
+  integer,  intent(in) :: n_pts
+  integer,  intent(in) :: n_spin
+  real(dp), intent(in) :: v_scf(n_pts,n_spin)
+  integer , intent(in) :: comm  ! The Siesta communicator used for grid operations
+                                ! since this routine is called from dhscf...
+
+  real(dp) :: mu_min
+  real(dp) :: mu_max
+  real(dp) :: dv_min
+  real(dp) :: dv_max
+  real(dp) :: tmp
+
+  if (which_solver == PEXSI_SOLVER) then
+    if (.not. allocated(v_old)) then
+      allocate(v_old(n_pts,n_spin))
+      allocate(delta_v(n_pts,n_spin))
+
+      v_old = v_scf
+
+      mu_min = -10.0_dp
+      mu_max = 10.0_dp
+    else
+      call elsi_get_pexsi_mu_min(elsi_h, mu_min)
+      call elsi_get_pexsi_mu_max(elsi_h, mu_max)
+      if (ionode) then
+         print *, "*-- solver mu_min, mu_max:", mu_min/eV, mu_max/eV
+      endif
+
+      delta_v = v_scf - v_old
+      v_old = v_scf
+
+      ! Get minimum and maximum of change of total potential
+      tmp = minval(delta_v)
+
+      call globalize_min(tmp, dv_min, comm=comm)
+
+      tmp = maxval(delta_v)
+
+      call globalize_max(tmp, dv_max, comm=comm)
+      if (ionode) then
+         print *, " *---- min and max Delta-V: ", dv_min/eV, dv_max/eV
+      endif
+
+      mu_min = mu_min+dv_min
+      mu_max = mu_max+dv_max
+    end if
+
+    ! Adjust chemical potential range for PEXSI
+    call elsi_set_pexsi_mu_min(elsi_h, mu_min)
+    call elsi_set_pexsi_mu_max(elsi_h, mu_max)
+    if (ionode) then
+       print *, "*-- updated mu_min, mu_max:", mu_min/eV, mu_max/eV
+    endif
+  end if
+
+end subroutine elsi_save_potential
+
+! To-Do: Check the implications of distinguishing between 'global_comm'
+! (common space for communications) and 'base_comm' (to be split)
+! For the real case they can be the same
+!
+! This routine should be called by everybody in global_comm
+
+subroutine get_spin_comms_and_dists(global_comm, base_comm, blocksize, n_spin,&
+     dist_global, dist_spin, spatial_comm, spin_comm)
+
+  use mpi_siesta
+  use class_Distribution    ! distribution, newDistribution, types
+
+  integer, intent(in)  :: global_comm    ! Communicator for global distribution
+                                         ! Needed to include the actual global ranks
+                                         ! in the distribution objects
+
+  integer, intent(in)  :: base_comm      ! Communicator to be split
+  integer, intent(out) :: spatial_comm   ! "Orbital" comm (one for each spin team)
+  integer, intent(out) :: spin_comm      ! "Inner" spin comm (for reductions)
+
+  integer, intent(in)  :: blocksize
+  integer, intent(in)  :: n_spin              ! should be 2 in this version
+
+  ! Note inout for bud objects
+  type(distribution), intent(inout)  :: dist_global         ! global distribution object
+  type(distribution), intent(inout)  :: dist_spin(2) ! per-spin objects
+
+  ! Local variables
+  integer :: color, base_rank
+  integer :: npGlobal, npPerSpin
+  integer, allocatable, dimension(:) :: global_ranks_in_world
+  integer, allocatable, dimension(:) :: ranks_in_world  ! should be 'spatial_ranks...'
+  integer, allocatable, dimension(:,:) :: ranks_in_World_Spin
+  integer :: global_group, Spatial_group
+  integer :: i, ispin, ierr
+
+       call MPI_Comm_Size(global_comm, npGlobal, ierr)
+         ! This distribution could be created by the caller...
+       allocate(global_ranks_in_world(npGlobal))
+       global_ranks_in_world = (/ (i, i=0, npGlobal-1) /)
+       call newDistribution(dist_global,global_Comm,global_ranks_in_world, &
+            TYPE_BLOCK_CYCLIC,BlockSize,"global dist")
+       deallocate(global_ranks_in_world)
+       call MPI_Barrier(global_Comm,ierr)
+
+       ! Split the base communicator
+       call MPI_Comm_Rank(base_comm, base_rank, ierr)
+       ! "Row" communicator for independent operations on each spin
+       ! The name refers to "spatial" degrees of freedom.
+       color = mod(base_rank,n_spin)    ! {0,1} for n_spin = 2, or {0} for n_spin = 1
+       call MPI_Comm_Split(base_comm, color, base_rank, Spatial_Comm, ierr)
+       ! "Column" communicator for spin reductions
+       color = base_rank/n_spin
+       call MPI_Comm_Split(base_comm, color, base_rank, Spin_Comm, ierr)
+
+       call MPI_Comm_Size(spatial_comm, npPerSpin, ierr)   ! number of procs in each spin team
+
+       call MPI_Comm_Group(Spatial_Comm, Spatial_Group, Ierr)
+       allocate(ranks_in_world(npPerSpin))
+       call MPI_Comm_Group(global_comm, Global_Group, Ierr)
+       call MPI_Group_translate_ranks( Spatial_Group, npPerSpin, &
+            (/ (i,i=0,npPerSpin-1) /), &
+            Global_Group, ranks_in_world, ierr )
+
+       call MPI_Group_Free(Spatial_Group, ierr)
+       call MPI_Group_Free(Global_Group, ierr)
+
+       allocate (ranks_in_World_Spin(npPerSpin,n_spin))
+       ! We need everybody to have this information, as all nodes
+       ! are part of the global distribution side of the communication
+       ! (global_comm is the common-address space)
+
+       ! But note that this will tell only those in base_comm...
+       ! This routine might not be the end of the story for cascading splits
+       ! (k-points and spin)
+       ! We might need an extra 'broadcast' over the k-point 'column' comm.
+       call MPI_AllGather(ranks_in_world,npPerSpin,MPI_integer,&
+            Ranks_in_World_Spin(1,1),npPerSpin, &
+            MPI_integer,Spin_Comm,ierr)
+
+       ! Create distributions known to all nodes  (again, those in base_comm)
+       do ispin = 1, n_spin
+          call newDistribution(dist_spin(ispin), global_Comm, &
+               Ranks_in_World_Spin(:,ispin),  &
+               TYPE_BLOCK_CYCLIC, blockSize, "SPATIAL dist")
+       enddo
+       deallocate(ranks_in_world,Ranks_in_World_Spin)
+       call MPI_Barrier(global_Comm,ierr)
+
+end subroutine get_spin_comms_and_dists
+
+#endif  /* SIESTA__ELSI */
+
+#if SIESTA__ELSI || SIESTA__PEXSI
+
+subroutine elsi_complex_solver(iscf, n_basis, n_basis_l, n_spin, nnz_l, numh, row_ptr, &
+     col_idx, qtot, temp, ham, ovlp, dm, edm, ef, ets, &
+     nkpnt, kpt_n, kpt, weight, kpt_comm, Get_EDM_Only)
+
+  use m_mpi_utils, only: globalize_sum
+  use parallel,    only: BlockSize
+#ifdef MPI
+  use mpi_siesta
+#endif
+  use class_Distribution
+  use m_redist_spmatrix, only: aux_matrix, redistribute_spmatrix
+  use alloc
+  use m_mpi_utils, only: globalize_sum
+
+  implicit none
+
+  integer,  intent(in)    :: iscf      ! SCF step counter
+  integer,  intent(in)    :: n_basis   ! Global basis
+  integer,  intent(in)    :: n_basis_l ! Local basis
+  integer,  intent(in)    :: n_spin
+  integer,  intent(in)    :: nnz_l     ! Local nonzero
+  integer,  intent(in), target    :: numh(n_basis_l)
+  integer,  intent(in)    :: row_ptr(n_basis_l)
+  integer,  intent(in), target    :: col_idx(nnz_l)
+  real(dp), intent(in)    :: qtot
+  real(dp), intent(in)    :: temp
+  complex(dp), intent(inout), target :: ham(nnz_l,n_spin)
+  complex(dp), intent(inout), target :: ovlp(nnz_l)
+  complex(dp), intent(out)   :: dm(nnz_l,n_spin)
+  complex(dp), intent(out)   :: edm(nnz_l,n_spin)
+  real(dp), intent(out)   :: ef        ! Fermi energy
+  real(dp), intent(out)   :: ets       ! Entropy/k, dimensionless
+  integer,  intent(in)    :: nkpnt     ! number of k-points
+  integer,  intent(in)    :: kpt_n
+  real(dp), intent(in)    :: kpt(3:)
+  real(dp), intent(in)    :: weight
+  integer,  intent(in)    :: kpt_comm
+
+  integer :: ierr
+  integer :: n_state
+  integer :: nnz_g
+
+  real(dp) :: energy
+
+  integer, allocatable, dimension(:) :: row_ptr2
+
+  integer :: elsi_Spatial_comm, elsi_Spin_comm
+
+  type(distribution) :: dist_global
+  type(distribution) :: dist_spin(2)
+
+  type(aux_matrix) :: pkg_global, pkg_spin   ! Packages for transfer
+
+  integer :: my_spin
+
+  integer :: my_no_l
+  integer :: my_nnz_l
+  integer :: my_nnz
+  integer, pointer  :: my_row_ptr2(:) => null()
+  integer  :: i, ih, ispin, spin_rank, global_rank
+  real(dp) :: ets_spin
+
+  integer, pointer  :: my_col_idx(:)
+  complex(dp), pointer :: my_S(:)
+  complex(dp), pointer :: my_H(:)
+  complex(dp), pointer :: my_DM(:) => null()
+  complex(dp), pointer :: my_EDM(:) => null()
+
+  integer :: date_stamp
+
+  logical :: Get_EDM_Only
+
+  external :: timer
+
+#ifndef MPI
+  call die("This ELSI solver interface needs MPI")
+#endif
+
+  call timer("elsi-complex-solver", 1)
+
+  ! Initialization
+  if (iscf == 1) then
+
+    ! Get ELSI options
+    call elsi_get_opts()
+
+    ! Number of states to solve when calling an eigensolver
+    n_state = min(n_basis, n_basis/2+5)
+
+    ! Now we have all ingredients to initialize ELSI
+    call elsi_init(elsi_h, which_solver, MULTI_PROC, SIESTA_CSC, n_basis, &
+      qtot, n_state)
+
+    ! Output
+    call elsi_set_output(elsi_h, out_level)
+    call elsi_set_output_log(elsi_h, out_json)
+    call elsi_set_write_unit(elsi_h, 6)
+
+    ! Broadening
+    call elsi_set_mu_broaden_scheme(elsi_h, which_broad)
+    call elsi_set_mu_broaden_width(elsi_h, temp)
+    call elsi_set_mu_mp_order(elsi_h, mp_order)
+
+    ! Solver settings
+    call elsi_set_elpa_solver(elsi_h, elpa_flavor)
+
+    call elsi_set_omm_flavor(elsi_h, omm_flavor)
+    call elsi_set_omm_n_elpa(elsi_h, omm_n_elpa)
+    call elsi_set_omm_tol(elsi_h, omm_tol)
+
+    if (pexsi_tasks_per_pole /= ELSI_NOT_SET) then
+      call elsi_set_pexsi_np_per_pole(elsi_h, pexsi_tasks_per_pole)
+    end if
+
+    call elsi_set_pexsi_np_symbo(elsi_h, pexsi_tasks_symbolic)
+    call elsi_set_pexsi_temp(elsi_h, temp)
+!    call elsi_set_pexsi_gap(elsi_h, gap)
+!    call elsi_set_pexsi_delta_e(elsi_h, delta_e)
+    call elsi_set_pexsi_mu_min(elsi_h, -10.0_dp)
+    call elsi_set_pexsi_mu_max(elsi_h, 10.0_dp)
+
+    if (sips_n_slice /= ELSI_NOT_SET) then
+      call elsi_set_sips_n_slice(elsi_h, sips_n_slice)
+    end if
+
+    call elsi_set_sips_n_elpa(elsi_h, sips_n_elpa)
+    call elsi_set_sips_interval(elsi_h, -10.0_dp, 10.0_dp)
+
+    call elsi_set_ntpoly_method(elsi_h, ntpoly_method)
+    call elsi_set_ntpoly_filter(elsi_h, ntpoly_filter)
+    call elsi_set_ntpoly_tol(elsi_h, ntpoly_tol)
+
+ endif   ! iscf == 1
+
+      !print *, global_rank, "| ", " Entering elsi_complex_solver"
+
+ if (n_spin == 1) then
+
+    ! Sparsity pattern
+    call globalize_sum(nnz_l, nnz_g, comm=kpt_comm)
+
+    allocate(row_ptr2(n_basis_l+1))
+    row_ptr2(1:n_basis_l) = row_ptr(1:n_basis_l)+1
+    row_ptr2(n_basis_l+1) = nnz_l+1
+
+    call elsi_set_csc(elsi_h, nnz_g, nnz_l, n_basis_l, col_idx, row_ptr2)
+    deallocate(row_ptr2)
+
+    call elsi_set_csc_blk(elsi_h, BlockSize)
+    call elsi_set_kpoint(elsi_h, nkpnt, kpt_n, weight)
+    call elsi_set_mpi(elsi_h, kpt_comm)
+    call elsi_set_mpi_global(elsi_h, elsi_global_comm)
+
+ else
+
+    call mpi_comm_rank( elsi_global_Comm, global_rank, ierr )
+
+    ! MPI logic for spin polarization
+
+    ! Split the communicator in spins and get distribution objects
+    ! for the data redistribution needed
+    ! Note that dist_spin is an array
+    call get_spin_comms_and_dists(kpt_comm,kpt_comm, &  !! **** kpt_comm as global?
+         blocksize, n_spin, &
+         dist_global,dist_spin, elsi_spatial_comm, elsi_spin_comm)
+
+    ! Find out which spin team we are in, and tag the spin we work on
+    call mpi_comm_rank( elsi_Spin_Comm, spin_rank, ierr )
+    my_spin = spin_rank+1  ! {1,2}
+
+    !print *, global_rank, "| ", "spin ", my_spin, " After spin splitting"
+
+    ! This is done serially, each time filling one spin set
+    ! Note that **all processes** need to have the same pkg_global
+
+    do ispin = 1, n_spin
+
+       ! Load pkg_global data package
+       pkg_global%norbs = n_basis
+       pkg_global%no_l  = n_basis_l
+       pkg_global%nnzl  = nnz_l
+       pkg_global%numcols => numh
+       pkg_global%cols    => col_idx
+
+       allocate(pkg_global%complex_vals(2))
+       ! Link the vals items to the appropriate arrays (no extra memory here)
+       pkg_global%complex_vals(1)%data => ovlp(:)
+       ! Note that we *cannot* say  => ham(:,my_spin)
+       ! and avoid the sequential loop, as then half the processors will send
+       ! the information for 'spin up' and the other half the information for 'spin down',
+       ! which is *not* what we want.
+       pkg_global%complex_vals(2)%data => ham(:,ispin)
+
+       call timer("redist_orbs_fwd", 1)
+
+       ! We are doing the transfers sequentially. One spin team is
+       ! 'idle' (in the receiving side) in each pass, as the dist_spin(ispin) distribution
+       ! does not involve them.
+
+       call redistribute_spmatrix(n_basis,pkg_global,dist_global, &
+                                             pkg_spin,dist_spin(ispin),kpt_Comm)
+
+       call timer("redist_orbs_fwd", 2)
+
+       if (my_spin == ispin) then  ! Each team gets their own data
+
+          !nrows = pkg_spin%norbs          ! or simply 'norbs'
+          my_no_l = pkg_spin%no_l
+          my_nnz_l    = pkg_spin%nnzl
+          call MPI_AllReduce(my_nnz_l,my_nnz,1,MPI_integer,MPI_sum,elsi_Spatial_Comm,ierr)
+          ! generate off-by-one row pointer
+          call re_alloc(my_row_ptr2,1,my_no_l+1,"my_row_ptr2","elsi_solver")
+          my_row_ptr2(1) = 1
+          do ih = 1,my_no_l
+             my_row_ptr2(ih+1) = my_row_ptr2(ih) + pkg_spin%numcols(ih)
+          enddo
+
+          my_col_idx => pkg_spin%cols
+          my_S => pkg_spin%complex_vals(1)%data
+          my_H => pkg_spin%complex_vals(2)%data
+
+          call re_alloc(my_DM,1,my_nnz_l,"my_DM","elsi_solver")
+          call re_alloc(my_EDM,1,my_nnz_l,"my_EDM","elsi_solver")
+       endif
+
+       ! Clean pkg_global
+       nullify(pkg_global%complex_vals(1)%data)
+       nullify(pkg_global%complex_vals(2)%data)
+       deallocate(pkg_global%complex_vals)
+       nullify(pkg_global%numcols)
+       nullify(pkg_global%cols)
+
+    enddo
+
+    !print *, global_rank, "| ", "spin ", my_spin, "Done spin transfers"
+
+    call elsi_set_csc(elsi_h, my_nnz, my_nnz_l, my_no_l, my_col_idx, my_row_ptr2)
+    call de_alloc(my_row_ptr2,"my_row_ptr2","elsi_solver")
+
+    call elsi_set_csc_blk(elsi_h, BlockSize)
+    call elsi_set_spin(elsi_h, n_spin, my_spin)
+    call elsi_set_kpoint(elsi_h, nkpnt, kpt_n, weight)
+    call elsi_set_mpi(elsi_h, elsi_Spatial_comm)
+    call elsi_set_mpi_global(elsi_h, elsi_global_comm)
+
+ endif  ! n_spin
+
+  call timer("elsi-solver", 1)
+
+  !print *, global_rank, "| ", "About to call elsi_dm"
+  if (n_spin == 1) then
+     if (.not.Get_EDM_Only) then
+       call elsi_dm_complex_sparse(elsi_h, ham, ovlp, DM, energy)
+       call elsi_get_entropy(elsi_h, ets)
+     else
+       call elsi_get_edm_complex_sparse(elsi_h, EDM)
+     endif
+  else
+     ! Solve DM, and get (at every step for now) EDM, Fermi energy, and entropy
+     ! Energy is already summed over spins
+     if (.not.Get_EDM_Only) then
+       call elsi_dm_complex_sparse(elsi_h, my_H, my_S, my_DM, energy)
+     !... but we still need to sum the entropy over spins
+       call elsi_get_entropy(elsi_h, ets_spin)
+     else
+       call elsi_get_edm_complex_sparse(elsi_h, my_EDM)
+     endif
+#ifdef SIESTA__ELSI__OLD_SPIN_CONVENTION
+     ! NOTE**
+     ! For ELSI versions before 2018-08-17 we still need to sum the entropy over spins
+     ! ... but to figure out the version is not trivial, as the relevant routines changed...
+     call globalize_sum(ets_spin, ets, comm=elsi_Spin_comm)
+#else
+     ! If this gives an error, then your version of ELSI is old, and you should
+     ! be using the pre-processor symbol above
+     ! (This works because 'elsi_get_datestamp' was added just
+     ! around the same time as the spin-reduction-convention change) (Aug 17 vs Aug 21, 2018...)
+     ! If you are unlucky enough to have an ELSI version in between, get rid of it.
+     call elsi_get_datestamp(date_stamp)
+#endif
+     ! And over kpoints??  -- not necessary, ever
+  endif
+
+  call elsi_get_mu(elsi_h, ef)
+  ets = ets/temp
+
+  ! Ef, energy, and ets are known to all nodes
+
+  call timer("elsi-solver", 2)
+  !print *, global_rank, "| ", "Done elsi_dm"
+
+  if ( n_spin == 2) then
+     ! Now we need to redistribute back
+
+     do ispin = 1, n_spin
+
+        if (my_spin == ispin) then
+           ! Prepare pkg_spin to transfer the right spin information
+           ! The other fields (numcols, cols) are the same and are still there
+           ! Deallocate my_S and my_H
+           call de_alloc(pkg_spin%complex_vals(1)%data,"pkg_spin%vals(1)%data","elsi_solver")
+           call de_alloc(pkg_spin%complex_vals(2)%data,"pkg_spin%vals(2)%data","elsi_solver")
+
+           pkg_spin%complex_vals(1)%data => my_DM(1:my_nnz_l)
+           pkg_spin%complex_vals(2)%data => my_EDM(1:my_nnz_l)
+
+        endif
+
+        ! pkg_global is clean now
+        call timer("redist_orbs_bck", 1)
+        call redistribute_spmatrix(n_basis,pkg_spin,dist_spin(ispin) &
+                                          ,pkg_global,dist_global,kpt_Comm)
+        call timer("redist_orbs_bck", 2)
+
+        ! Clean pkg_spin
+        if (my_spin == ispin) then
+           ! Each team deallocates during "its" spin cycle
+           call de_alloc(my_DM, "my_DM", "elsi_solver")
+           call de_alloc(my_EDM,"my_EDM","elsi_solver")
+
+           nullify(pkg_spin%complex_vals(1)%data)    ! formerly pointing to DM
+           nullify(pkg_spin%complex_vals(2)%data)    ! formerly pointing to EDM
+           deallocate(pkg_spin%complex_vals)
+           ! allocated in the direct transfer
+           call de_alloc(pkg_spin%numcols,"pkg_spin%numcols","elsi_solver")
+           call de_alloc(pkg_spin%cols,   "pkg_spin%cols",   "elsi_solver")
+        endif
+
+
+        ! In future, pkg_global%vals(1,2) could be pointing to DM and EDM,
+        ! and the 'redistribute' routine check whether the vals arrays are
+        ! associated, to use them instead of allocating them.
+        DM(:,ispin)  = pkg_global%complex_vals(1)%data(:)
+        EDM(:,ispin) = pkg_global%complex_vals(2)%data(:)
+        ! Check no_l
+        if (n_basis_l /= pkg_global%no_l) then
+           call die("Mismatch in no_l")
+        endif
+        ! Check listH
+        if (any(col_idx(:) /= pkg_global%cols(:))) then
+           call die("Mismatch in listH")
+        endif
+
+        ! Clean pkg_global
+        ! allocated by the transfer routine, but we did not actually
+        ! look at them
+        call de_alloc(pkg_global%numcols,"pkg_global%numcols","elsi_solver")
+        call de_alloc(pkg_global%cols,   "pkg_global%cols",   "elsi_solver")
+
+        call de_alloc(pkg_global%complex_vals(1)%data,"pkg_global%vals(1)%data","elsi_solver")
+        call de_alloc(pkg_global%complex_vals(2)%data,"pkg_global%vals(2)%data","elsi_solver")
+        deallocate(pkg_global%complex_vals)
+
+     enddo
+
+     call MPI_Comm_Free(elsi_Spatial_comm, ierr)
+     call MPI_Comm_Free(elsi_Spin_comm, ierr)
+
+  else    ! n_spin == 1
+
+       ! Nothing else to do
+  endif
+
+  call timer("elsi-complex-solver", 2)
+
+
+end subroutine elsi_complex_solver
+
+subroutine transpose(a,b)
+  real(dp), intent(in) :: a(:,:)
+  real(dp), allocatable, intent(out) :: b(:,:)
+
+  integer n, m, i, j
+
+  n = size(a,1)
+  m = size(a,2)
+  allocate(b(m,n))
+  do i = 1, n
+     do j = 1, m
+        b(j, i) = a(i, j)
+     enddo
+  enddo
+end subroutine transpose
+
+# endif
+
+end module m_elsi_interface
 
=== modified file 'Src/m_ncdf_siesta.F90'
--- Src/m_ncdf_siesta.F90	2019-01-04 07:01:47 +0000
+++ Src/m_ncdf_siesta.F90	2019-01-16 11:00:58 +0000
@@ -51,6 +51,7 @@
     use siesta_options, only: SOLVE_DIAGON, SOLVE_ORDERN
     use siesta_options, only: SOLVE_MINIM, SOLVE_TRANSI
     use siesta_options, only: SOLVE_PEXSI
+    use siesta_options, only: SOLVE_ELSI
     use siesta_options, only: savehs
     use siesta_options, only: fixspin, total_spin
     use siesta_options, only: ia1, ia2, dx ! FC information
@@ -361,6 +362,8 @@
        dic = dic//('method'.kv.'transiesta')
     else if ( isolve == SOLVE_PEXSI ) then
        dic = dic//('method'.kv.'pexsi')
+    else if ( isolve == SOLVE_ELSI ) then
+       dic = dic//('method'.kv.'elsi')
     end if
 
     ! Attributes are collective
 
=== modified file 'Src/m_pexsi_dos.F90'
--- Src/m_pexsi_dos.F90	2016-08-04 09:03:32 +0000
+++ Src/m_pexsi_dos.F90	2019-01-16 11:00:58 +0000
@@ -99,7 +99,7 @@
 !
 ! Our global communicator is a duplicate of the passed communicator
 !
-call MPI_Comm_Dup(true_MPI_Comm_World, World_Comm, ierr)
+call MPI_Comm_Dup(mpi_comm_dft, World_Comm, ierr)
 call mpi_comm_rank( World_Comm, mpirank, ierr )
 
 call timer("pexsi_dos", 1)  
 
=== modified file 'Src/m_pexsi_driver.F90'
--- Src/m_pexsi_driver.F90	2016-08-04 09:03:32 +0000
+++ Src/m_pexsi_driver.F90	2019-01-16 11:00:58 +0000
@@ -123,7 +123,7 @@
 !
 ! Our global communicator is a duplicate of the passed communicator
 !
-call MPI_Comm_Dup(true_MPI_Comm_World, World_Comm, ierr)
+call MPI_Comm_Dup(MPI_Comm_DFT, World_Comm, ierr)
 call mpi_comm_rank( World_Comm, mpirank, ierr )
 
 ! NOTE:  fdf calls will assign values to the whole processor set,
 
=== modified file 'Src/m_pexsi_local_dos.F90'
--- Src/m_pexsi_local_dos.F90	2018-04-27 09:35:52 +0000
+++ Src/m_pexsi_local_dos.F90	2019-01-16 11:00:58 +0000
@@ -144,7 +144,7 @@
   !
   ! Our global communicator is a duplicate of the passed communicator
   !
-  call MPI_Comm_Dup(true_MPI_Comm_World, World_Comm, ierr)
+  call MPI_Comm_Dup(MPI_Comm_DFT, World_Comm, ierr)
   call mpi_comm_rank( World_Comm, mpirank, ierr )
   
   call timer("pexsi-ldos", 1)  
 
=== modified file 'Src/m_redist_spmatrix.F90'
--- Src/m_redist_spmatrix.F90	2016-09-14 09:35:16 +0000
+++ Src/m_redist_spmatrix.F90	2019-01-16 11:00:58 +0000
@@ -1,18 +1,44 @@
-
-! --- Tangled code
+!
+!  This module implements functionality to change the MPI parallel
+!  distribution of a sparse matrix stored in the modified
+!  block-compressed form used in Siesta.
+!  
+!  The immediate goal is to exchange matrices between Siesta and the
+!  PEXSI library. Siesta uses a "block-cyclic" distribution over
+!  N_Siesta processors, and PEXSI uses a simple "greedy" blocked
+!  distribution on each pole-group, with npPerPole processors. The
+!  code works in principle with any distribution (subject to some
+!  conditions spelled out below). The source and target process groups
+!  are arbitrary, and can overlap. In fact, in SIESTA-PEXSI they
+!  *will* overlap, as otherwise we would need extra processors for the
+!  Siesta operations. This overlap forces the code to re-invent much
+!  of the logic involved in MPI intercommunicators, which cannot be
+!  created for non-disjoint groups.
+
+!  Written by Alberto Garcia
+
+! --- Tangled code  (using Org mode in emacs)
+!     Alas, the Org version is no longer maintained.
+!
 module m_redist_spmatrix
-#ifdef SIESTA__PEXSI
+#if defined (SIESTA__PEXSI) || defined (SIESTA__ELSI)
  implicit none
+ integer, parameter, private :: dp = selected_real_kind(10,100)
+
+ ! Some auxiliary derived types
+ 
  type, public :: comm_t
     integer :: src, dst, i1, i2, nitems
  end type comm_t
- 
- integer, parameter, private :: dp = selected_real_kind(10,100)
- 
+  
  type, public :: dp_pointer
     ! boxed array pointer type
     real(dp), pointer :: data(:) => null()
  end type dp_pointer
+ type, public :: complex_dp_pointer
+    ! boxed array pointer type
+    complex(dp), pointer :: data(:) => null()
+ end type complex_dp_pointer
  
  type, public ::  aux_matrix
     integer :: norbs = -1
@@ -20,14 +46,21 @@
     integer :: nnzl  = -1
     integer, pointer :: numcols(:) => null()
     integer, pointer :: cols(:)    => null()
-    ! array of 1D pointers
+    ! arrays of 1D pointers
     type(dp_pointer), dimension(:), pointer :: vals(:) => null()
+    type(complex_dp_pointer), dimension(:), pointer :: complex_vals(:) => null()
  end type aux_matrix
+
+ 
  public :: redistribute_spmatrix
+ 
 CONTAINS
+  
  subroutine redistribute_spmatrix(norbs,m1,dist1,m2,dist2,bridge_comm)
  
-   use mpi
+   use mpi     ! Note that this is fine, as we do not use any Siesta-specific
+               ! parameter, such as a modified mpi_comm_world
+   
    use class_Distribution
    use alloc,       only: re_alloc, de_alloc
  
@@ -47,10 +80,11 @@
    logical ::  proc_in_set1, proc_in_set2
    integer ::  ierr
  
-   integer ::  i, io, g1, g2, j, nvals
+   integer ::  i, io, g1, g2, j, nvals, nvals_complex
    integer ::  comparison, n1, n2, c1, c2
    integer, parameter :: dp = selected_real_kind(10,100)
    real(dp), dimension(:), pointer  :: data1 => null(), data2 => null()
+   complex(dp), dimension(:), pointer  :: cdata1 => null(), cdata2 => null()
  
    integer, allocatable :: ranks1(:), ranks2(:)
  
@@ -109,10 +143,10 @@
    proc_in_set1 = (myrank1 /= MPI_UNDEFINED)
    proc_in_set2 = (myrank2 /= MPI_UNDEFINED)
  
-   if (proc_in_set1 .or. proc_in_set2) then
-     print "(a,3i6,2l2)", "world_rank, rank1, rank2, ing1?, ing2?", myid,  &
-        myrank1, myrank2, proc_in_set1, proc_in_set2
-   endif
+!   if (proc_in_set1 .or. proc_in_set2) then
+!     print "(a,3i6,2l2)", "world_rank, rank1, rank2, ing1?, ing2?", myid,  &
+!        myrank1, myrank2, proc_in_set1, proc_in_set2
+!   endif
  
    ! Figure out the communication needs
    call analyze_comms()
@@ -130,10 +164,10 @@
       call re_alloc(m2%numcols,1,m2%no_l,"m2%numcols","redistribute_spmatrix")
    endif
  
-   if (myid == 0) print *, "About to transfer numcols..."
+!   if (myid == 0) print *, "About to transfer numcols..."
    call do_transfers_int(comms,m1%numcols,m2%numcols, &
         g1,g2,bridge_comm)
-   if (myid == 0) print *, "Transferred numcols."
+!   if (myid == 0) print *, "Transferred numcols."
  
    ! We need to tell the processes in set 2 how many
    ! "vals" to expect.
@@ -143,12 +177,18 @@
       else
          nvals = 0
       endif
+      if (associated(m1%complex_vals)) then
+         nvals_complex = size(m1%complex_vals)
+      else
+         nvals_complex = 0
+      endif
    endif
    ! Now do a broadcast within bridge_comm, using as root one
    ! process in the first set. Let's say the one with rank 0
    ! in g1, the first in the set, which will have rank=ranks1(1)
    ! in bridge_comm
    call MPI_Bcast(nvals,1,MPI_Integer,ranks1(1),bridge_comm,ierr)
+   call MPI_Bcast(nvals_complex,1,MPI_Integer,ranks1(1),bridge_comm,ierr)
  
    ! Now we can figure out how many non-zeros there are
    if (proc_in_set2) then
@@ -163,6 +203,14 @@
          enddo
       endif
  
+      if (nvals_complex > 0) then
+         allocate(m2%complex_vals(nvals_complex))
+         do j=1,nvals_complex
+            call re_alloc(m2%complex_vals(j)%data,1,m2%nnzl, &
+                 "m2%complex_vals(j)%data","redistribute_spmatrix")
+         enddo
+      endif
+ 
    endif
  
    ! Generate a new comms-structure with new start/count indexes
@@ -202,12 +250,12 @@
  !!$            endif
  !!$         enddo
  
-   if (myid == 0) print *, "About to transfer cols..."
+!   if (myid == 0) print *, "About to transfer cols..."
    ! Transfer the cols arrays
    call do_transfers_int(commsnnz,m1%cols,m2%cols, &
         g1, g2, bridge_comm)
  
-   if (myid == 0) print *, "About to transfer values..."
+!   if (myid == 0) print *, "About to transfer values..."
    ! Transfer the values arrays
    do j=1, nvals
       if (proc_in_set1) data1 => m1%vals(j)%data
@@ -216,7 +264,17 @@
            g1,g2,bridge_comm)
    enddo
    nullify(data1,data2)
-   if (myid == 0) print *, "Done transfers."
+
+!   if (myid == 0) print *, "About to transfer complex values..."
+   ! Transfer the values arrays
+   do j=1, nvals_complex
+      if (proc_in_set1) cdata1 => m1%complex_vals(j)%data
+      if (proc_in_set2) cdata2 => m2%complex_vals(j)%data
+      call do_transfers_complex_dp(commsnnz,cdata1,cdata2, &
+           g1,g2,bridge_comm)
+   enddo
+   nullify(cdata1,cdata2)
+!   if (myid == 0) print *, "Done transfers."
  
    deallocate(commsnnz)
    deallocate(comms)
@@ -312,9 +370,9 @@
          if (myid == 0 .and. comms_not_printed) then
             do i = 1, ncomms
                c => comms(i)
-               write(6,"(a,i5,a,2i5,2i7,i5)") &
-                    "comm: ", i, " src, dst, i1, i2, n:", &
-                    c%src, c%dst, c%i1, c%i2, c%nitems
+!               write(6,"(a,i5,a,2i5,2i7,i5)") &
+!                    "comm: ", i, " src, dst, i1, i2, n:", &
+!                    c%src, c%dst, c%i1, c%i2, c%nitems
             enddo
             comms_not_printed = .false.
          endif
@@ -543,6 +601,114 @@
        deallocate(local_reqR, local_reqS, statuses)
  
      end subroutine do_transfers_dp
+ !--------------------------------------------------
+    subroutine do_transfers_complex_dp(comms,data1,data2,g1,g2,bridge_comm)
+ 
+      use mpi
+      integer, parameter :: dp = selected_real_kind(10,100)
+ 
+      type(comm_t), intent(in), target     :: comms(:)
+      complex(dp), dimension(:), pointer :: data1
+      complex(dp), dimension(:), pointer :: data2
+      integer, intent(in)                :: g1
+      integer, intent(in)                :: g2
+      integer, intent(in)                :: bridge_comm
+ 
+      integer                 :: basegroup, nsize1, nsize2, ierr
+      integer, allocatable    :: comm_rank1(:), comm_rank2(:)
+ 
+ 
+      integer :: ncomms
+      integer :: i
+      integer :: nrecvs_local, nsends_local
+      integer, allocatable :: statuses(:,:), local_reqR(:), local_reqS(:)
+      integer :: src_in_comm, dst_in_comm
+      integer :: myrank1, myrank2, myid
+      type(comm_t), pointer :: c
+ 
+      call  MPI_Comm_Rank( bridge_comm, myid, ierr )
+ !     print *, "Entering transfer_complex_dp"
+ !     print *, "rank, Associated data1: ", myid, associated(data1)
+ !     print *, "rank, Associated data2: ", myid, associated(data2)
+ 
+       ! Find the rank correspondences, in case
+       ! there is implicit renumbering at the time of group creation
+ 
+       call  MPI_Comm_group( bridge_comm, basegroup, ierr )
+       call  MPI_Group_Size( g1, nsize1, ierr )
+       call  MPI_Group_Size( g2, nsize2, ierr )
+       allocate(comm_rank1(0:nsize1-1))
+       call MPI_Group_translate_ranks( g1, nsize1, (/ (i,i=0,nsize1-1) /), &
+                                       basegroup, comm_rank1, ierr )
+ !      print "(a,10i3)", "Ranks of g1 in base group:", comm_rank1
+       allocate(comm_rank2(0:nsize2-1))
+       call MPI_Group_translate_ranks( g2, nsize2, (/ (i,i=0,nsize2-1) /), &
+                                       basegroup, comm_rank2, ierr )
+ !      print "(a,10i3)", "Ranks of g2 in base group:", comm_rank2
+ 
+       call mpi_group_rank(g1,myrank1,ierr)
+       call mpi_group_rank(g2,myrank2,ierr)
+ 
+       ! Do the actual transfers. 
+       ! This version with non-blocking communications
+ 
+      ncomms = size(comms)
+ 
+       ! Some bookkeeping for the requests
+       nrecvs_local = 0
+       nsends_local = 0
+       do i=1,ncomms
+          c => comms(i)
+          if (myrank2 == c%dst) then
+             nrecvs_local = nrecvs_local + 1
+          endif
+          if (myrank1 == c%src) then
+             nsends_local = nsends_local + 1
+          endif
+       enddo
+       allocate(local_reqR(nrecvs_local))
+       allocate(local_reqS(nsends_local))
+       allocate(statuses(mpi_status_size,nrecvs_local))
+ 
+       ! First, post the receives
+       nrecvs_local = 0
+       do i=1,ncomms
+          c => comms(i)
+          if (myrank2 == c%dst) then
+             nrecvs_local = nrecvs_local + 1
+             src_in_comm = comm_rank1(c%src)
+             call MPI_irecv(data2(c%i2),c%nitems,MPI_Double_Complex,src_in_comm, &
+                            i,bridge_comm,local_reqR(nrecvs_local),ierr)
+          endif
+       enddo
+ 
+       ! Post the sends
+       nsends_local = 0
+       do i=1,ncomms
+          c => comms(i)
+          if (myrank1 == c%src) then
+             nsends_local = nsends_local + 1
+             dst_in_comm = comm_rank2(c%dst)
+             call MPI_isend(data1(c%i1),c%nitems,MPI_Double_Complex,dst_in_comm, &
+                         i,bridge_comm,local_reqS(nsends_local),ierr)
+          endif
+       enddo
+ 
+       ! A former loop of waits can be substituted by a "waitall",
+       ! with every processor keeping track of the actual number of 
+       ! requests in which it is involved.
+ 
+       ! Should we wait also on the sends?
+ 
+       call MPI_waitall(nrecvs_local, local_reqR, statuses, ierr)
+ 
+ 
+       ! This barrier is needed, I think
+       call MPI_Barrier(bridge_comm,ierr)
+ 
+       deallocate(local_reqR, local_reqS, statuses)
+ 
+     end subroutine do_transfers_complex_dp
 #endif
 end module m_redist_spmatrix
 ! --- End of tangled code
 
=== modified file 'Src/parallel.F'
--- Src/parallel.F	2017-07-14 12:17:28 +0000
+++ Src/parallel.F	2019-01-16 11:00:58 +0000
@@ -1,5 +1,5 @@
 ! ---
-! Copyright (C) 1996-2016	The SIESTA group
+! 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 .
 
=== modified file 'Src/post_scf_work.F'
--- Src/post_scf_work.F	2018-09-12 13:49:21 +0000
+++ Src/post_scf_work.F	2019-01-16 11:00:58 +0000
@@ -27,12 +27,13 @@
       use class_Fstack_Pair_Geometry_dSpData2D, only: new, max_size
       use class_Fstack_Pair_Geometry_dSpData2D, only: push
 
-      use parallel, only: ionode
+      use parallel,     only : IOnode, SIESTA_worker
+
       use atomlist, only: lasto, rmaxo, datm, indxuo, no_s, no_u,
      &                    iphorb, no_l, qtot, qtots
       use m_energies
       use neighbour,   only : maxna=>maxnna   ! For plcharge...
-      use m_spin,         only : nspin, h_spin_dim
+      use m_spin,         only : nspin, h_spin_dim, spin
       use m_spin,         only : spinor_dim 
       use m_diagon,       only : diagon 
       use m_dminim,       only : dminim
@@ -41,6 +42,9 @@
       use m_compute_dm,   only : PreviousCallDiagon
       use m_eo
       use kpoint_scf_m, only: kpoint_scf, gamma_scf
+#ifdef SIESTA__ELSI
+      use m_elsi_interface,  only: elsi_getdm
+#endif
       implicit none
 
       ! MD-step, SCF-step
@@ -51,10 +55,37 @@
       type(Pair_Geometry_dSpData2D)  :: pair
       type(Geometry)                :: geom
 
+      real(dp), allocatable :: Dscf_dummy(:,:)
+      real(dp)              :: ef_dummy
+      real(dp)              :: Entropy_dummy
+      
       call timer( 'PostSCF', 1 )
 
 !     If converged, make one last iteration to find forces and stress
 
+!     If we use the ELSI interface, the energy-density
+!     matrix is not calculated inside the SCF step, and
+!     so this must be done now
+      
+#ifdef SIESTA__ELSI
+      if (isolve .eq. SOLVE_ELSI) then
+         allocate(Dscf_dummy(maxnh,spin%DM))
+         ! Note that we do not care about the content of H and S
+         ! Only that the appropriate elsi_h handle is still active
+         ! and allows us to get the appropriate EDM
+         call elsi_getdm(iscf, no_s, spin%spinor, 
+     &              no_l, maxnh, no_u,
+     &              numh, listhptr, listh,
+     &              H, S, qtot, temp, 
+     &              xijo,
+     &              kpoint_scf%N, kpoint_scf%k, kpoint_scf%w,
+     &              eo, qo, Dscf_dummy, Escf, ef_dummy, Entropy_dummy,
+     &              occtol, neigwanted, Get_EDM_Only=.true.)
+         deallocate(Dscf_dummy)
+      endif
+      if (.not. SIESTA_worker) RETURN
+#endif
+
 !     If we use the minimization routine, the energy-density
 !     matrix is not calculated inside the SCF step, and
 !     so this must be done now
 
=== modified file 'Src/read_options.F90'
--- Src/read_options.F90	2018-12-02 00:15:31 +0000
+++ Src/read_options.F90	2019-01-16 11:00:58 +0000
@@ -76,6 +76,7 @@
   !                                                 4   = PEXSI
   !                                                 5   = (Matrix write)
   !                                                 6   = CheSS
+  !                                                 7   = ELSI
   ! real*8 temp              : Temperature for Fermi smearing (Ry)
   ! logical fixspin          : Fix the spin of the system?
   ! real*8  total_spin       : Total spin of the system
@@ -706,6 +707,16 @@
 #else
      call die("PEXSI solver is not compiled in. Use -DSIESTA__PEXSI")
 #endif
+  else if (leqi(method,"elsi")) then
+#ifdef SIESTA__ELSI
+     isolve = SOLVE_ELSI
+     if (ionode) then
+        call add_citation("ELSI PAPER***")
+        write(*,3) 'redata: Method of Calculation', 'ELSI'
+     endif
+#else
+     call die("ELSI solver is not compiled in. Use -DSIESTA__ELSI")
+#endif
 
 #ifdef SIESTA__CHESS
   else if (leqi(method,'chess')) then
 
=== modified file 'Src/siesta.F'
--- Src/siesta.F	2018-05-30 09:15:30 +0000
+++ Src/siesta.F	2019-01-16 11:00:58 +0000
@@ -21,7 +21,7 @@
       use parallel, only: SIESTA_worker ! whether part of Siesta's communicator
       use parallel, only: ionode
 #ifdef MPI      
-      use mpi_siesta, only: true_mpi_comm_world
+      use mpi_siesta, only: mpi_comm_dft ! Includes Solver nodes
 #endif      
       use m_mpi_utils, only: broadcast
 
@@ -35,12 +35,12 @@
       integer :: istep
       logical :: relaxd
 
-! Notes for PEXSI operation
+! Notes for PEXSI and ELSI operation (extra procs for Solver)
 !
-! A subset of nodes carries out non-PEXSI Siesta operations 
+! A subset of nodes carries out non-Solver Siesta operations 
 ! (i.e., setting up H, moving atoms, diagonalizing...). 
 ! These are tagged as "SIESTA_worker" (admittedly, a bad name)
-! All nodes are involved in the PEXSI electronic-structure solver,
+! All nodes are involved in the (PEXSI or ELSI) electronic-structure solver,
 ! and in the new LocalDOS computation based on selected inversion.
 !
 ! 'siesta_init', 'siesta_forces', and 'siesta_analysis' need to
@@ -66,11 +66,11 @@
 C     Begin of coordinate relaxation iteration
       relaxd = .false.
 
-#ifdef SIESTA__PEXSI      
+#if defined (SIESTA__PEXSI) || defined (SIESTA__ELSI)
       ! Broadcast relevant things for program logic
       ! These were set in siesta_options, called only by "SIESTA_workers".
-      call broadcast(inicoor,comm=true_MPI_Comm_World)
-      call broadcast(fincoor,comm=true_MPI_Comm_World)
+      call broadcast(inicoor,comm=mpi_comm_dft)
+      call broadcast(fincoor,comm=mpi_comm_dft)
 #endif
       istep  = inicoor
       DO WHILE ((istep.le.fincoor) .AND. (.not. relaxd))
@@ -82,8 +82,8 @@
          end if
 
         if (SIESTA_worker) call siesta_move( istep, relaxd )
-#ifdef SIESTA__PEXSI        
-        call broadcast(relaxd,comm=true_MPI_Comm_World)
+#if defined (SIESTA__PEXSI) || defined (SIESTA__ELSI)
+        call broadcast(relaxd,comm=mpi_comm_dft)
 #endif
         if (.not. relaxd) then
           istep = istep + 1
 
=== modified file 'Src/siesta_forces.F90'
--- Src/siesta_forces.F90	2018-09-24 07:34:04 +0000
+++ Src/siesta_forces.F90	2019-01-16 11:00:58 +0000
@@ -84,6 +84,9 @@
 #ifdef SIESTA__PEXSI
     use m_pexsi, only: pexsi_finalize_scfloop
 #endif
+#ifdef SIESTA__ELSI
+    use m_elsi_interface, only: elsi_finalize_scfloop
+#endif
     use m_check_walltime
 
     use m_energies, only: DE_NEGF
@@ -140,10 +143,10 @@
     call write_debug( '    PRE siesta_forces' )
 #endif
 
-#ifdef SIESTA__PEXSI
+#if defined (SIESTA__PEXSI) || defined (SIESTA__ELSI)
     ! Broadcast relevant things for program logic
     ! These were set in read_options, called only by "SIESTA_workers".
-    call broadcast(nscf, comm=true_MPI_Comm_World)
+    call broadcast(nscf, comm=mpi_comm_dft)
 #endif
 
     if ( SIESTA_worker )  then
@@ -484,9 +487,9 @@
           
        end if
 
-#ifdef SIESTA__PEXSI
-       call broadcast(iscf, comm=true_MPI_Comm_World)
-       call broadcast(SCFconverged, comm=true_MPI_Comm_World)
+#if defined (SIESTA__PEXSI) || defined (SIESTA__ELSI)
+       call broadcast(iscf, comm=mpi_comm_dft)
+       call broadcast(SCFconverged, comm=mpi_comm_dft)
 #endif
 
        ! Exit if converged
@@ -500,9 +503,15 @@
     end if
 #endif
 
+<<<<<<< TREE
     if ( .not. SIESTA_worker ) return
 
     call end_of_cycle_save_operations(SCFconverged)
+=======
+    if ( SIESTA_worker ) then
+!===
+    call end_of_cycle_save_operations()
+>>>>>>> MERGE-SOURCE
 
     if ( .not. SCFconverged ) then
        if ( SCFMustConverge ) then
@@ -538,11 +547,18 @@
     ! Clean-up here to limit memory usage
     call mixers_scf_history_init( )
     
+!===
+    endif  ! Siesta_Worker
+
     ! End of standard SCF loop.
     ! Do one more pass to compute forces and stresses
     
     ! Note that this call will no longer overwrite H while computing the
     ! final energies, forces and stresses...
+
+    ! If we want to preserve the "Siesta_Worker" subset implementation for ELSI,
+    ! this block needs to be executed by everybody
+    ! as it contains a call to the ELSI interface to get the EDM
     
     if ( fdf_get("compute-forces",.true.) ) then
        call post_scf_work( istep, iscf , SCFconverged )
@@ -550,6 +566,15 @@
        if (ionode) call memory_snapshot("after post_scf_work")
 #endif
     end if
+
+#ifdef SIESTA__ELSI
+    ! Recall that there could be an extra call after the scf loop to get the EDM
+    if ( isolve == SOLVE_ELSI ) then
+       call elsi_finalize_scfloop()
+    end if
+#endif
+
+    if (.not. Siesta_Worker) RETURN
     
     ! ... so H at this point is the latest generator of the DM, except
     ! if mixing H beyond self-consistency or terminating the scf loop
 
=== modified file 'Src/siesta_init.F'
--- Src/siesta_init.F	2018-11-27 14:28:55 +0000
+++ Src/siesta_init.F	2019-01-16 11:00:58 +0000
@@ -267,8 +267,11 @@
       call reinit( sname )
 
 #ifdef MPI
+      
+#ifdef SIESTA__PEXSI
       ! Optionally, restrict the number of processors that SIESTA uses, out
-      ! of the total pool
+      ! of the total pool (but only for PEXSI, not yet for other solvers)
+      
       npSIESTA  = fdf_get("MPI.Nprocs.SIESTA",Nodes)
       call MPI_Comm_Group(MPI_Comm_World, World_Group, MPIerror)
       call MPI_Group_incl(World_Group, npSIESTA,
@@ -278,8 +281,16 @@
      $                     SIESTA_Comm, MPIerror)
 
       SIESTA_worker = (Node < npSIESTA)
-
-      ! Swap communicator
+#else
+      SIESTA_Comm = MPI_Comm_World
+      SIESTA_worker = .true.
+#endif
+      ! Swap communicators
+      ! This is needed in case that the whole program is run with
+      ! a subset of the global processes. In that case, the DFT instance
+      ! communicator (a better name than 'true world' communicator)
+      ! is at this point MPI_COMM_WORLD
+      MPI_COMM_DFT = MPI_COMM_WORLD
       ! This is needed since MPI_COMM_WORLD is used implicitly by
       ! Siesta for all operations. 
       MPI_COMM_WORLD = SIESTA_Comm
@@ -287,7 +298,7 @@
          call MPI_Comm_Rank( MPI_Comm_World, Node, MPIerror )
          call MPI_Comm_Size( MPI_Comm_World, Nodes, MPIerror )
       endif
-#else
+#else /* not MPI */
       SIESTA_worker = .true.
       Node = 0
       Nodes = 1
@@ -586,7 +597,14 @@
 !     auxiliary supercell for the calculation of matrix elements.
       call setup_kpoint_scf( ucell )
       not_using_auxcell = gamma_scf
-
+#ifdef SIESTA__ELSI
+      if (isolve == SOLVE_ELSI) then
+         if (mod(Nodes,kpoint_scf%N*spin%spinor) /=0) then
+            call die("The number of MPI processes " //
+     $           "must be a multiple of nk*nspin")
+         endif
+      endif
+#endif
 !     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( ucell )
 
=== modified file 'Src/siesta_options.F90'
--- Src/siesta_options.F90	2018-09-12 13:49:21 +0000
+++ Src/siesta_options.F90	2019-01-16 11:00:58 +0000
@@ -246,6 +246,7 @@
   integer,  parameter :: SOLVE_PEXSI  = 4
   integer,  parameter :: MATRIX_WRITE = 5
   integer,  parameter :: SOLVE_CHESS  = 6
+  integer,  parameter :: SOLVE_ELSI   = 7
   
 #ifdef SIESTA__FLOOK
   ! LUA-handle
 
=== modified file 'Src/siesta_tddft.F90'
--- Src/siesta_tddft.F90	2018-06-26 17:09:38 +0000
+++ Src/siesta_tddft.F90	2019-01-16 11:00:58 +0000
@@ -61,7 +61,7 @@
 #ifdef SIESTA__PEXSI
     ! Broadcast relevant things for program logic
     ! These were set in read_options, called only by "SIESTA_workers".
-    call broadcast(nscf,comm=true_MPI_Comm_World)
+    call broadcast(nscf,comm=MPI_Comm_DFT)
 #endif
 
     if ( SIESTA_worker )  then
 
=== modified file 'Src/state_init.F'
--- Src/state_init.F	2018-10-23 09:46:30 +0000
+++ Src/state_init.F	2019-01-16 11:00:58 +0000
@@ -811,6 +811,10 @@
 #endif
       call timer( 'state_init', 2 )
 
+!     Call BLACS setup here if needed (all solvers except PEXSI)
+!     Setup S in 2d Scalapack distribution if needed (ELSI ELPA solver)
+!     Initialize ELSI
+
       END subroutine state_init
 
       subroutine check_cohp()
 
=== modified file 'Src/write_subs.F'
--- Src/write_subs.F	2018-06-04 14:08:20 +0000
+++ Src/write_subs.F	2019-01-16 11:00:58 +0000
@@ -441,6 +441,7 @@
           write(6,"(/a,f14.6,/)") 'siesta: Eharris(eV) = ', Eharrs/eV
 !         No need for further cml output
         elseif ((isolve==SOLVE_DIAGON) .or. (isolve==SOLVE_PEXSI)
+     .                              .or. (isolve==SOLVE_ELSI)
      .                              .or. (isolve==SOLVE_CHESS)
      .                              .or. (isolve==SOLVE_TRANSI)) then
           if (cml_p) then
 
=== added directory 'Tests/si-quantum-dot'
=== added file 'Tests/si-quantum-dot/coords.Si987H372.fdf'
--- Tests/si-quantum-dot/coords.Si987H372.fdf	1970-01-01 00:00:00 +0000
+++ Tests/si-quantum-dot/coords.Si987H372.fdf	2019-01-16 11:00:58 +0000
@@ -0,0 +1,1368 @@
+number-of-atoms   1359
+number-of-species 2
+#
+# Si987H372 from CSIRO Silicon Quantum Dot dataset
+# https://doi.org/10.4225/08/5721BB609EDB0
+#
+atomic-coordinates-format Ang
+%block atomic-coordinates-and-atomic-species
+-12.27486761 -6.80192861 -4.06859976 1 # Si
+-12.25680064 -9.54338724 -1.35303719 1 # Si
+-15.00302593 -6.81988895 -1.33325565 1 # Si
+-13.61801556 -8.18242131 -0.02610591 1 # Si
+-12.27960089 -6.82966552 1.35920843 1 # Si
+-12.28371979 -9.54137501 4.12509126 1 # Si
+-13.62454044 -8.34100436 5.61139268 1 # Si
+-12.30649445 -6.84800235 6.84800235 1 # Si
+-12.25680064 -1.35303719 -9.54338724 1 # Si
+-12.27486761 -4.06859976 -6.80192861 1 # Si
+-15.00302593 -1.33325565 -6.81988895 1 # Si
+-13.66848041 -2.72110232 -5.45900176 1 # Si
+-13.66848041 -5.45900176 -2.72110232 1 # Si
+-16.37023166 -2.73136988 -2.73136988 1 # Si
+-15.01032944 -4.07390228 -4.07390228 1 # Si
+-12.30121531 -1.35797308 -4.09496434 1 # Si
+-12.30121531 -4.09496434 -1.35797308 1 # Si
+-15.04397328 -1.36373167 -1.36373167 1 # Si
+-16.34134070 -5.63195305 0.16771494 1 # Si
+-13.68153993 -2.73058729 0.00300340 1 # Si
+-13.61156377 -5.42510828 2.69385812 1 # Si
+-16.34634363 -2.90187977 2.90187977 1 # Si
+-15.03413728 -4.10489826 1.37590571 1 # Si
+-12.30671934 -1.37011664 1.37011664 1 # Si
+-12.27225867 -4.09402380 4.09402380 1 # Si
+-15.03413728 -1.37590571 4.10489826 1 # Si
+-13.61156377 -2.69385812 5.42510828 1 # Si
+-13.62454044 -5.61139268 8.34100436 1 # Si
+-12.27960089 -1.35920843 6.82966552 1 # Si
+-12.28371979 -4.12509126 9.54137501 1 # Si
+-13.61801556 -0.02610591 -8.18242131 1 # Si
+-12.28371979 4.12509126 -9.54137501 1 # Si
+-12.27960089 1.35920843 -6.82966552 1 # Si
+-16.34134070 0.16771494 -5.63195305 1 # Si
+-13.61156377 2.69385812 -5.42510828 1 # Si
+-13.68153993 0.00300340 -2.73058729 1 # Si
+-16.34634363 2.90187977 -2.90187977 1 # Si
+-15.03413728 1.37590571 -4.10489826 1 # Si
+-12.27225867 4.09402380 -4.09402380 1 # Si
+-12.30671934 1.37011664 -1.37011664 1 # Si
+-15.03413728 4.10489826 -1.37590571 1 # Si
+-16.37821316 0.00000000 0.00000000 1 # Si
+-13.68153993 2.73058729 -0.00300340 1 # Si
+-13.68153993 -0.00300340 2.73058729 1 # Si
+-16.37023166 2.73136988 2.73136988 1 # Si
+-15.04397328 1.36373167 1.36373167 1 # Si
+-12.30121531 4.09496434 1.35797308 1 # Si
+-12.30121531 1.35797308 4.09496434 1 # Si
+-15.01032944 4.07390228 4.07390228 1 # Si
+-16.34134070 -0.16771494 5.63195305 1 # Si
+-13.66848041 2.72110232 5.45900176 1 # Si
+-13.61801556 0.02610591 8.18242131 1 # Si
+-15.00302593 1.33325565 6.81988895 1 # Si
+-12.27486761 4.06859976 6.80192861 1 # Si
+-12.25680064 1.35303719 9.54338724 1 # Si
+-13.62454044 5.61139268 -8.34100436 1 # Si
+-12.30649445 6.84800235 -6.84800235 1 # Si
+-13.62454044 8.34100436 -5.61139268 1 # Si
+-13.61156377 5.42510828 -2.69385812 1 # Si
+-12.28371979 9.54137501 -4.12509126 1 # Si
+-12.27960089 6.82966552 -1.35920843 1 # Si
+-16.34134070 5.63195305 -0.16771494 1 # Si
+-13.61801556 8.18242131 0.02610591 1 # Si
+-13.66848041 5.45900176 2.72110232 1 # Si
+-15.00302593 6.81988895 1.33325565 1 # Si
+-12.25680064 9.54338724 1.35303719 1 # Si
+-12.27486761 6.80192861 4.06859976 1 # Si
+-6.80192861 -12.27486761 -4.06859976 1 # Si
+-6.81988895 -15.00302593 -1.33325565 1 # Si
+-9.54338724 -12.25680064 -1.35303719 1 # Si
+-8.18242131 -13.61801556 -0.02610591 1 # Si
+-6.82966552 -12.27960089 1.35920843 1 # Si
+-9.54137501 -12.28371979 4.12509126 1 # Si
+-8.34100436 -13.62454044 5.61139268 1 # Si
+-6.84800235 -12.30649445 6.84800235 1 # Si
+-6.80203106 -6.80203106 -9.53854106 1 # Si
+-6.80203106 -9.53854106 -6.80203106 1 # Si
+-9.53854106 -6.80203106 -6.80203106 1 # Si
+-8.18684496 -8.18684496 -5.46061302 1 # Si
+-8.18958251 -10.91859845 -2.73303284 1 # Si
+-10.91859845 -8.18958251 -2.73303284 1 # Si
+-9.53373688 -9.53373688 -4.08178398 1 # Si
+-6.82463094 -6.82463094 -4.09496380 1 # Si
+-6.82852418 -9.55456223 -1.36492084 1 # Si
+-9.55456223 -6.82852418 -1.36492084 1 # Si
+-10.90149235 -10.90149235 -0.01304838 1 # Si
+-8.19611273 -8.19611273 0.01202455 1 # Si
+-8.19260795 -10.93410102 2.74437054 1 # Si
+-10.93410102 -8.19260795 2.74437054 1 # Si
+-9.56265344 -9.56265344 1.38318968 1 # Si
+-6.82894278 -6.82894278 1.37205363 1 # Si
+-6.82705083 -9.56489675 4.10298675 1 # Si
+-9.56489675 -6.82705083 4.10298675 1 # Si
+-10.90291341 -10.90291341 5.43284542 1 # Si
+-8.19345007 -8.19345007 5.46312108 1 # Si
+-8.17530342 -10.89255734 8.17530342 1 # Si
+-10.89255734 -8.17530342 8.17530342 1 # Si
+-9.55790920 -9.55790920 6.82271744 1 # Si
+-6.82700831 -6.82700831 6.82700831 1 # Si
+-6.82271744 -9.55790920 9.55790920 1 # Si
+-9.55790920 -6.82271744 9.55790920 1 # Si
+-8.17530342 -8.17530342 10.89255734 1 # Si
+-6.84800235 -6.84800235 12.30649445 1 # Si
+-6.81988895 -1.33325565 -15.00302593 1 # Si
+-6.80192861 -4.06859976 -12.27486761 1 # Si
+-9.54338724 -1.35303719 -12.25680064 1 # Si
+-8.18958251 -2.73303284 -10.91859845 1 # Si
+-8.18684496 -5.46061302 -8.18684496 1 # Si
+-10.91859845 -2.73303284 -8.18958251 1 # Si
+-9.53373688 -4.08178398 -9.53373688 1 # Si
+-6.82852418 -1.36492084 -9.55456223 1 # Si
+-6.82463094 -4.09496380 -6.82463094 1 # Si
+-9.55456223 -1.36492084 -6.82852418 1 # Si
+-10.92814020 -5.45537137 -5.45537137 1 # Si
+-8.19145655 -2.72890018 -5.45886981 1 # Si
+-8.19145655 -5.45886981 -2.72890018 1 # Si
+-10.93548204 -2.72665137 -2.72665137 1 # Si
+-9.56309566 -4.09195916 -4.09195916 1 # Si
+-6.82665093 -1.36387577 -4.09489509 1 # Si
+-6.82665093 -4.09489509 -1.36387577 1 # Si
+-9.56805296 -1.36256401 -1.36256401 1 # Si
+-10.91922202 -5.46070202 -0.00117430 1 # Si
+-8.19459074 -2.72767707 -0.00218763 1 # Si
+-8.19802839 -5.46221414 2.73481248 1 # Si
+-10.91829649 -2.72813440 2.72813440 1 # Si
+-9.55550648 -4.09408870 1.36300571 1 # Si
+-6.82823155 -1.36467215 1.36467215 1 # Si
+-6.82965269 -4.09758805 4.09758805 1 # Si
+-9.55550648 -1.36300571 4.09408870 1 # Si
+-10.94234231 -5.47569502 5.47569502 1 # Si
+-8.19802839 -2.73481248 5.46221414 1 # Si
+-8.19345007 -5.46312108 8.19345007 1 # Si
+-10.93410102 -2.74437054 8.19260795 1 # Si
+-9.56489675 -4.10298675 6.82705083 1 # Si
+-6.82894278 -1.37205363 6.82894278 1 # Si
+-6.82705083 -4.10298675 9.56489675 1 # Si
+-9.56265344 -1.38318968 9.56265344 1 # Si
+-10.90291341 -5.43284542 10.90291341 1 # Si
+-8.19260795 -2.74437054 10.93410102 1 # Si
+-8.34100436 -5.61139268 13.62454044 1 # Si
+-9.54137501 -4.12509126 12.28371979 1 # Si
+-6.82966552 -1.35920843 12.27960089 1 # Si
+-8.18242131 -0.02610591 -13.61801556 1 # Si
+-6.82966552 1.35920843 -12.27960089 1 # Si
+-9.54137501 4.12509126 -12.28371979 1 # Si
+-10.90149235 -0.01304838 -10.90149235 1 # Si
+-8.19260795 2.74437054 -10.93410102 1 # Si
+-8.19611273 0.01202455 -8.19611273 1 # Si
+-10.93410102 2.74437054 -8.19260795 1 # Si
+-9.56265344 1.38318968 -9.56265344 1 # Si
+-6.82705083 4.10298675 -9.56489675 1 # Si
+-6.82894278 1.37205363 -6.82894278 1 # Si
+-9.56489675 4.10298675 -6.82705083 1 # Si
+-10.91922202 -0.00117430 -5.46070202 1 # Si
+-8.19802839 2.73481248 -5.46221414 1 # Si
+-8.19459074 -0.00218763 -2.72767707 1 # Si
+-10.91829649 2.72813440 -2.72813440 1 # Si
+-9.55550648 1.36300571 -4.09408870 1 # Si
+-6.82965269 4.09758805 -4.09758805 1 # Si
+-6.82823155 1.36467215 -1.36467215 1 # Si
+-9.55550648 4.09408870 -1.36300571 1 # Si
+-10.94349563 0.00000000 -0.00000000 1 # Si
+-8.19459074 2.72767707 0.00218763 1 # Si
+-8.19459074 0.00218763 2.72767707 1 # Si
+-10.93548204 2.72665137 2.72665137 1 # Si
+-9.56805296 1.36256401 1.36256401 1 # Si
+-6.82665093 4.09489509 1.36387577 1 # Si
+-6.82665093 1.36387577 4.09489509 1 # Si
+-9.56309566 4.09195916 4.09195916 1 # Si
+-10.91922202 0.00117430 5.46070202 1 # Si
+-8.19145655 2.72890018 5.45886981 1 # Si
+-8.19611273 -0.01202455 8.19611273 1 # Si
+-10.91859845 2.73303284 8.18958251 1 # Si
+-9.55456223 1.36492084 6.82852418 1 # Si
+-6.82463094 4.09496380 6.82463094 1 # Si
+-6.82852418 1.36492084 9.55456223 1 # Si
+-9.53373688 4.08178398 9.53373688 1 # Si
+-10.90149235 0.01304838 10.90149235 1 # Si
+-8.18958251 2.73303284 10.91859845 1 # Si
+-8.18242131 0.02610591 13.61801556 1 # Si
+-9.54338724 1.35303719 12.25680064 1 # Si
+-6.80192861 4.06859976 12.27486761 1 # Si
+-6.81988895 1.33325565 15.00302593 1 # Si
+-8.34100436 5.61139268 -13.62454044 1 # Si
+-6.84800235 6.84800235 -12.30649445 1 # Si
+-10.90291341 5.43284542 -10.90291341 1 # Si
+-8.17530342 8.17530342 -10.89255734 1 # Si
+-8.19345007 5.46312108 -8.19345007 1 # Si
+-10.89255734 8.17530342 -8.17530342 1 # Si
+-9.55790920 6.82271744 -9.55790920 1 # Si
+-6.82271744 9.55790920 -9.55790920 1 # Si
+-6.82700831 6.82700831 -6.82700831 1 # Si
+-9.55790920 9.55790920 -6.82271744 1 # Si
+-10.94234231 5.47569502 -5.47569502 1 # Si
+-8.19345007 8.19345007 -5.46312108 1 # Si
+-8.19802839 5.46221414 -2.73481248 1 # Si
+-10.93410102 8.19260795 -2.74437054 1 # Si
+-9.56489675 6.82705083 -4.10298675 1 # Si
+-6.82705083 9.56489675 -4.10298675 1 # Si
+-6.82894278 6.82894278 -1.37205363 1 # Si
+-9.56265344 9.56265344 -1.38318968 1 # Si
+-10.91922202 5.46070202 0.00117430 1 # Si
+-8.19611273 8.19611273 -0.01202455 1 # Si
+-8.19145655 5.45886981 2.72890018 1 # Si
+-10.91859845 8.18958251 2.73303284 1 # Si
+-9.55456223 6.82852418 1.36492084 1 # Si
+-6.82852418 9.55456223 1.36492084 1 # Si
+-6.82463094 6.82463094 4.09496380 1 # Si
+-9.53373688 9.53373688 4.08178398 1 # Si
+-10.92814020 5.45537137 5.45537137 1 # Si
+-8.18684496 8.18684496 5.46061302 1 # Si
+-8.18684496 5.46061302 8.18684496 1 # Si
+-9.53854106 6.80203106 6.80203106 1 # Si
+-6.80203106 9.53854106 6.80203106 1 # Si
+-6.80203106 6.80203106 9.53854106 1 # Si
+-8.17530342 10.89255734 -8.17530342 1 # Si
+-6.84800235 12.30649445 -6.84800235 1 # Si
+-10.90291341 10.90291341 -5.43284542 1 # Si
+-8.34100436 13.62454044 -5.61139268 1 # Si
+-8.19260795 10.93410102 -2.74437054 1 # Si
+-9.54137501 12.28371979 -4.12509126 1 # Si
+-6.82966552 12.27960089 -1.35920843 1 # Si
+-10.90149235 10.90149235 0.01304838 1 # Si
+-8.18242131 13.61801556 0.02610591 1 # Si
+-8.18958251 10.91859845 2.73303284 1 # Si
+-9.54338724 12.25680064 1.35303719 1 # Si
+-6.81988895 15.00302593 1.33325565 1 # Si
+-6.80192861 12.27486761 4.06859976 1 # Si
+-1.35303719 -12.25680064 -9.54338724 1 # Si
+-1.33325565 -15.00302593 -6.81988895 1 # Si
+-4.06859976 -12.27486761 -6.80192861 1 # Si
+-2.72110232 -13.66848041 -5.45900176 1 # Si
+-2.73136988 -16.37023166 -2.73136988 1 # Si
+-5.45900176 -13.66848041 -2.72110232 1 # Si
+-4.07390228 -15.01032944 -4.07390228 1 # Si
+-1.35797308 -12.30121531 -4.09496434 1 # Si
+-1.36373167 -15.04397328 -1.36373167 1 # Si
+-4.09496434 -12.30121531 -1.35797308 1 # Si
+-5.63195305 -16.34134070 0.16771494 1 # Si
+-2.73058729 -13.68153993 0.00300340 1 # Si
+-2.90187977 -16.34634363 2.90187977 1 # Si
+-5.42510828 -13.61156377 2.69385812 1 # Si
+-4.10489826 -15.03413728 1.37590571 1 # Si
+-1.37011664 -12.30671934 1.37011664 1 # Si
+-1.37590571 -15.03413728 4.10489826 1 # Si
+-4.09402380 -12.27225867 4.09402380 1 # Si
+-2.69385812 -13.61156377 5.42510828 1 # Si
+-5.61139268 -13.62454044 8.34100436 1 # Si
+-1.35920843 -12.27960089 6.82966552 1 # Si
+-4.12509126 -12.28371979 9.54137501 1 # Si
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+-0.85235208 -0.85235208 17.26821617 2 # H
+0.85235208 0.85235208 17.26821617 2 # H
+3.87958702 3.87958702 16.92565018 2 # H
+2.22300603 2.22300603 17.49703350 2 # H
+-1.14534264 6.60756054 -16.92458989 2 # H
+0.51858345 4.95538862 -17.48851584 2 # H
+-0.51858345 4.95538862 17.48851584 2 # H
+1.14534264 6.60756054 16.92458989 2 # H
+0.51858345 17.48851584 -4.95538862 2 # H
+-1.14534264 16.92458989 -6.60756054 2 # H
+1.88119305 17.26005319 -3.58592496 2 # H
+3.58592496 17.26005319 -1.88119305 2 # H
+0.85235208 17.26821617 0.85235208 2 # H
+-0.85235208 17.26821617 -0.85235208 2 # H
+2.22300603 17.49703350 2.22300603 2 # H
+3.87958702 16.92565018 3.87958702 2 # H
+1.14534264 16.92458989 6.60756054 2 # H
+-0.51858345 17.48851584 4.95538862 2 # H
+6.56976732 -14.25049869 -9.30903112 2 # H
+4.90661761 -14.73854562 -7.62887682 2 # H
+9.30903112 -14.25049869 -6.56976732 2 # H
+7.62887682 -14.73854562 -4.90661761 2 # H
+6.60756054 -16.92458989 -1.14534264 2 # H
+4.95538862 -17.48851584 0.51858345 2 # H
+4.90661761 -7.62887682 -14.73854562 2 # H
+6.56976732 -9.30903112 -14.25049869 2 # H
+7.62887682 -4.90661761 -14.73854562 2 # H
+9.30903112 -6.56976732 -14.25049869 2 # H
+4.95538862 0.51858345 -17.48851584 2 # H
+6.60756054 -1.14534264 -16.92458989 2 # H
+4.95538862 -0.51858345 17.48851584 2 # H
+6.60756054 1.14534264 16.92458989 2 # H
+9.30903112 6.56976732 14.25049869 2 # H
+7.62887682 4.90661761 14.73854562 2 # H
+4.90661761 7.62887682 14.73854562 2 # H
+6.56976732 9.30903112 14.25049869 2 # H
+7.62887682 14.73854562 4.90661761 2 # H
+9.30903112 14.25049869 6.56976732 2 # H
+6.56976732 14.25049869 9.30903112 2 # H
+4.90661761 14.73854562 7.62887682 2 # H
+6.60756054 16.92458989 1.14534264 2 # H
+4.95538862 17.48851584 -0.51858345 2 # H
+14.73854562 -7.62887682 -4.90661761 2 # H
+14.25049869 -9.30903112 -6.56976732 2 # H
+14.25049869 -6.56976732 -9.30903112 2 # H
+14.73854562 -4.90661761 -7.62887682 2 # H
+14.25049869 9.30903112 6.56976732 2 # H
+14.73854562 7.62887682 4.90661761 2 # H
+14.73854562 4.90661761 7.62887682 2 # H
+14.25049869 6.56976732 9.30903112 2 # H
+17.49703350 -2.22300603 -2.22300603 2 # H
+16.92565018 -3.87958702 -3.87958702 2 # H
+16.92458989 -6.60756054 -1.14534264 2 # H
+17.48851584 -4.95538862 0.51858345 2 # H
+17.26005319 -1.88119305 3.58592496 2 # H
+17.26005319 -3.58592496 1.88119305 2 # H
+16.92458989 -1.14534264 -6.60756054 2 # H
+17.48851584 0.51858345 -4.95538862 2 # H
+17.26005319 3.58592496 -1.88119305 2 # H
+17.26005319 1.88119305 -3.58592496 2 # H
+17.26821617 -0.85235208 -0.85235208 2 # H
+17.26821617 0.85235208 0.85235208 2 # H
+16.92565018 3.87958702 3.87958702 2 # H
+17.49703350 2.22300603 2.22300603 2 # H
+17.48851584 -0.51858345 4.95538862 2 # H
+16.92458989 1.14534264 6.60756054 2 # H
+17.48851584 4.95538862 -0.51858345 2 # H
+16.92458989 6.60756054 1.14534264 2 # H
+%endblock atomic-coordinates-and-atomic-species
 
=== added file 'Tests/si-quantum-dot/makefile'
--- Tests/si-quantum-dot/makefile	1970-01-01 00:00:00 +0000
+++ Tests/si-quantum-dot/makefile	2019-01-16 11:00:58 +0000
@@ -0,0 +1,7 @@
+#
+# Single-test makefile
+#
+name=si-quantum-dot
+EXTRAFILES=coords.Si987H372.fdf
+#
+include ../test.mk
 
=== added file 'Tests/si-quantum-dot/si-quantum-dot.fdf'
--- Tests/si-quantum-dot/si-quantum-dot.fdf	1970-01-01 00:00:00 +0000
+++ Tests/si-quantum-dot/si-quantum-dot.fdf	2019-01-16 11:00:58 +0000
@@ -0,0 +1,39 @@
+use-tree-timer T
+SolutionMethod ELSI
+elsi-solver elpa
+
+WriteDMHS.NetCDF F
+WriteDM.NetCDF F
+WriteDM T
+
+SystemName          Si Quantum Dot
+SystemLabel         si-quantum-dot
+
+%block ChemicalSpeciesLabel
+ 1  14  Si
+ 2   1  H 
+%endblock ChemicalSpeciesLabel
+
+# CSIRO quantum dot
+%include coords.Si987H372.fdf
+
+PAO.BasisSize       SZ
+PAO.EnergyShift     300 meV
+
+#
+LatticeConstant     45.0 Ang
+%block LatticeVectors
+  1.000  0.000  0.000
+  0.000  1.000  0.000
+  0.000  0.000  1.000
+%endblock LatticeVectors
+
+MeshCutoff          150.0 Ry
+
+MaxSCFIterations    40
+DM.MixingWeight      0.3 
+DM.NumberPulay       4  
+DM.Tolerance         1.d-3
+DM.UseSaveDM             
+
+ElectronicTemperature  25 meV  
 
=== added file 'Tests/si-quantum-dot/si-quantum-dot.pseudos'
--- Tests/si-quantum-dot/si-quantum-dot.pseudos	1970-01-01 00:00:00 +0000
+++ Tests/si-quantum-dot/si-quantum-dot.pseudos	2019-01-16 11:00:58 +0000
@@ -0,0 +1,1 @@
+Si H
 
=== added directory 'Tests/sih-elsi'
=== added file 'Tests/sih-elsi/makefile'
--- Tests/sih-elsi/makefile	1970-01-01 00:00:00 +0000
+++ Tests/sih-elsi/makefile	2019-01-16 11:00:58 +0000
@@ -0,0 +1,6 @@
+#
+# Single-test makefile
+#
+name=sih-elsi
+#
+include ../test.mk
 
=== added file 'Tests/sih-elsi/sih-elsi.fdf'
--- Tests/sih-elsi/sih-elsi.fdf	1970-01-01 00:00:00 +0000
+++ Tests/sih-elsi/sih-elsi.fdf	2019-01-16 11:00:58 +0000
@@ -0,0 +1,121 @@
+# -----------------------------------------------------------------------------
+# FDF for interstitial H in a cubic c-Si supercell with 64 atoms
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+
+#-------
+## compute-forces F
+SolutionMethod ELSI
+#MPI.Nprocs.SIESTA 1
+
+WriteDMHS.NetCDF F
+WriteDM.NetCDF F
+WriteDM T
+
+SystemName          H in 64-atom silicon - ELSI solver
+SystemLabel         sih-elsi
+
+NumberOfAtoms       65
+NumberOfSpecies     2
+
+%block ChemicalSpeciesLabel
+ 1  14  Si
+ 2   1  H 
+%endblock ChemicalSpeciesLabel
+
+PAO.BasisSize       DZP
+PAO.EnergyShift     300 meV
+
+%block PAO.Basis
+  H  1
+  0  1
+  0. 
+  0.8
+%endblock PAO.Basis
+
+LatticeConstant     5.430 Ang
+%block LatticeVectors
+  2.000  0.000  0.000
+  0.000  2.000  0.000
+  0.000  0.000  2.000
+%endblock LatticeVectors
+
+MeshCutoff          100.0 Ry
+
+MaxSCFIterations    20  
+DM.MixingWeight      0.3 
+DM.NumberPulay       4  
+DM.Tolerance         1.d-3
+DM.UseSaveDM             
+
+ElectronicTemperature  25 meV  
+
+AtomicCoordinatesFormat  ScaledCartesian
+%block AtomicCoordinatesAndAtomicSpecies
+    0.000    0.000    0.000   1 #  Si  1
+    0.250    0.250    0.250   1 #  Si  2
+    0.000    0.500    0.500   1 #  Si  3
+    0.250    0.750    0.750   1 #  Si  4
+    0.500    0.000    0.500   1 #  Si  5 
+    0.750    0.250    0.750   1 #  Si  6 
+    0.500    0.500    0.000   1 #  Si  7 
+    0.750    0.750    0.250   1 #  Si  8 
+    1.000    0.000    0.000   1 #  Si  9 
+    1.250    0.250    0.250   1 #  Si 10
+    1.000    0.500    0.500   1 #  Si 11
+    1.250    0.750    0.750   1 #  Si 12
+    1.500    0.000    0.500   1 #  Si 13 
+    1.750    0.250    0.750   1 #  Si 14 
+    1.500    0.500    0.000   1 #  Si 15 
+    1.750    0.750    0.250   1 #  Si 16 
+    0.000    1.000    0.000   1 #  Si 17 
+    0.250    1.250    0.250   1 #  Si 18
+    0.000    1.500    0.500   1 #  Si 19
+    0.250    1.750    0.750   1 #  Si 20
+    0.500    1.000    0.500   1 #  Si 21 
+    0.750    1.250    0.750   1 #  Si 22 
+    0.500    1.500    0.000   1 #  Si 23 
+    0.750    1.750    0.250   1 #  Si 24 
+    0.000    0.000    1.000   1 #  Si 25 
+    0.250    0.250    1.250   1 #  Si 26
+    0.000    0.500    1.500   1 #  Si 27
+    0.250    0.750    1.750   1 #  Si 28
+    0.500    0.000    1.500   1 #  Si 29 
+    0.750    0.250    1.750   1 #  Si 30 
+    0.500    0.500    1.000   1 #  Si 31 
+    0.750    0.750    1.250   1 #  Si 32 
+    1.000    1.000    0.000   1 #  Si 33 
+    1.250    1.250    0.250   1 #  Si 34
+    1.000    1.500    0.500   1 #  Si 35
+    1.250    1.750    0.750   1 #  Si 36
+    1.500    1.000    0.500   1 #  Si 37 
+    1.750    1.250    0.750   1 #  Si 38 
+    1.500    1.500    0.000   1 #  Si 39 
+    1.750    1.750    0.250   1 #  Si 40 
+    1.000    0.000    1.000   1 #  Si 41 
+    1.250    0.250    1.250   1 #  Si 42
+    1.000    0.500    1.500   1 #  Si 43
+    1.250    0.750    1.750   1 #  Si 44
+    1.500    0.000    1.500   1 #  Si 45 
+    1.750    0.250    1.750   1 #  Si 46 
+    1.500    0.500    1.000   1 #  Si 47 
+    1.750    0.750    1.250   1 #  Si 48 
+    0.000    1.000    1.000   1 #  Si 49 
+    0.250    1.250    1.250   1 #  Si 50
+    0.000    1.500    1.500   1 #  Si 51
+    0.250    1.750    1.750   1 #  Si 52
+    0.500    1.000    1.500   1 #  Si 53 
+    0.750    1.250    1.750   1 #  Si 54 
+    0.500    1.500    1.000   1 #  Si 55 
+    0.750    1.750    1.250   1 #  Si 56 
+    1.000    1.000    1.000   1 #  Si 57 
+    1.250    1.250    1.250   1 #  Si 58
+    1.000    1.500    1.500   1 #  Si 59
+    1.250    1.750    1.750   1 #  Si 60
+    1.500    1.000    1.500   1 #  Si 61 
+    1.750    1.250    1.750   1 #  Si 62 
+    1.500    1.500    1.000   1 #  Si 63 
+    1.750    1.750    1.250   1 #  Si 64 
+    1.125    1.125    1.125   2 #  H  65
+%endblock AtomicCoordinatesAndAtomicSpecies
 
=== added file 'Tests/sih-elsi/sih-elsi.pseudos'
--- Tests/sih-elsi/sih-elsi.pseudos	1970-01-01 00:00:00 +0000
+++ Tests/sih-elsi/sih-elsi.pseudos	2019-01-16 11:00:58 +0000
@@ -0,0 +1,1 @@
+Si H
 
=== modified file 'version.info'
--- version.info	2019-01-12 22:35:38 +0000
+++ version.info	2019-01-16 11:00:58 +0000
@@ -1,2 +1,7 @@
+<<<<<<< TREE
 trunk-755
 
+=======
+trunk-710--elsi-dm-695
+
+>>>>>>> MERGE-SOURCE