Merge lp:~albertog/siesta/4.0-images-2 into lp:siesta/4.0

[Alberto Garcia]

(See individual commit messages)

Two initial independent changes:

1. The fix for the "severe folding" leading to wrong norm of the DM initialized by atomic data.
2. A saner hsparse.

Plus:

* Detection of the "severe folding" (called "diagonal_folding") in hsparse (by checking for sameness of io and jo). Harris runs with severe folding is not permitted.

* Removal of Harris option in tests.

* Update to the manual (pending removal of two obsolete auxiliary-cell options)

[Alberto Garcia (albertog)]

For Harris-functional calculations, severe folding is just plain crazy, as there is no time to smooth out the initial differences. We should remove the Harris option from the force_2 test.

In general, we should remove tests with non-physically small cells with gamma point (or at least flag them as showcases for the problems).

[Nick Papior (nickpapior)]

Could we force the auxiliary cell for Harris functional?

1) I think very few people are using it,
2) The overhead is negligeble in this case.

[Nick Papior (nickpapior)]

review: Approve

[Nick Papior (nickpapior)]

There are 2 directions to your listh_fold.

1) The indxuo is *ALWAYS* a linear array ((io,io=1:no),i_s=1:product(nsc)). So the listh_fold is unnecessary. Indxuo is also always available.
2) Since the above is valid the UCORB function in geom_helper.f90 is equivalent to the INDXUO array.

Maybe I don't get the listh_fold? Would you create a 3rd array?

[Alberto Garcia (albertog)]

We are going to re-think the diagk0 issue.
I will re-submit with a different branch.

[Alberto Garcia (albertog)]

I have not updated the Reference outputs.

[Nick Papior (nickpapior)]

review: Approve

=== modified file 'Docs/siesta.tex'
--- Docs/siesta.tex	2018-04-24 08:40:31 +0000
+++ Docs/siesta.tex	2018-05-10 13:49:56 +0000
@@ -3044,6 +3044,7 @@
 MaxSCFIterations, SCFMustConverge and DM.MixSCF1 are automatically set
 up to False, 1, False and False respectively, no matter whatever other
 specification are in the INPUT file.
+
 \end{itemize}
 
 {\it Default value:} {\tt .false.}
@@ -4184,20 +4185,32 @@
 the matrix elements involving orbitals in different unit cells.
 It is computed automatically by the program at every geometry step.
 
+Note that for gamma-point-only calculations there is an implicit
+``folding'' of matrix elements corresponding to the images of orbitals
+outside the unit cell. If information about the specific values of
+these matrix elements is needed (as for COOP/COHP analysis), one has
+to make sure that the unit cell is large enough, or force the use
+of an aunxiliary supercell.
+\index{COOP/COHP curves!Folding in Gamma-point calculations}
+
 \begin{description}
 
 \item[{\bf FixAuxiliaryCell}] ({\it logical}):
 \index{FixAuxiliaryCell@{\bf FixAuxiliaryCell}}
 
 Logical variable to control whether the auxiliary cell is changed
-during a variable cell optimization.
+during a variable cell optimization. If this option is used, care
+should be taken that the supercell is appropriate for the whole
+duration of the run.
+
+{\it Default value:} {\tt .false.}
 
 \item[{\bf NaiveAuxiliaryCell}] ({\it logical}):
 \index{NaiveAuxiliaryCell@{\bf NaiveAuxiliaryCell}}
 
 If true, the program does not check whether the auxiliary cell
-constructed with a naive algorithm is appropriate. This variable is
-only useful if one wishes to reproduce calculations done with previous
+constructed with a naive algorithm is appropriate. This variable should
+only be used if one wishes to reproduce calculations done with previous
 versions of the program in which the auxiliary cell was not large
 enough, as indicated by warnings such as:
 
@@ -4205,12 +4218,26 @@
 
 Only small numerical differences in the results are to be expected.
 
-Note that for gamma-point-only calculations there is an implicit
-``folding'' of matrix elements corresponding to the images of orbitals
-outside the unit cell. If information about the specific values of
-these matrix elements is needed (as for COOP/COHP analysis), one has
-to make sure that the unit cell is large enough.  
-\index{COOP/COHP curves!Folding in Gamma-point calculations}
+{\it Default value:} {\tt .false.}
+
+\item[{\bf ForceAuxCell}] ({\it logical}):
+\index{ForceAuxCell@{\bf ForceAuxCell}}
+
+If true, the program uses an auxiliary cell even for gamma-point-only
+calculations. This might be needed for COOP/COHP calculations, as
+noted above, \index{COOP/COHP curves!Folding in Gamma-point
+  calculations} or in degenerate cases, such as when the cell is so
+small that a given orbital ``self-interacts'' with its own images (via
+direct overlap or through a KB projector). In this case, the diagonal
+value of the overlap matrix S for this orbital is different from 1, and an
+initialization of the DM via atomic data would be faulty. The
+program corrects the problem to zeroth-order by dividing the DM value
+by the corresponding overlap matrix entry, but the initial charge
+density would exhibit distortions from a true atomic superposition
+(See routine \texttt{new\_dm.F}). The distortion of the charge density
+is a serious problem for Harris functional calculations, so this
+option must be enabled for them if self-folding is present. (Note that
+this should not happen in any serious calculation...)
 
 {\it Default value:} {\tt .false.}
 
 
=== modified file 'Src/Makefile'
--- Src/Makefile	2018-04-11 11:00:02 +0000
+++ Src/Makefile	2018-05-10 13:49:56 +0000
@@ -528,8 +528,7 @@
 grdsam.o: alloc.o dhscf.o files.o m_mpi_utils.o m_partial_charges.o parallel.o
 grdsam.o: precision.o siesta_geom.o siesta_options.o sys.o units.o
 hsparse.o: alloc.o atm_types.o atmfuncs.o atomlist.o listsc.o mneighb.o
-hsparse.o: parallel.o parallelsubs.o precision.o siesta_options.o sorting.o
-hsparse.o: sparse_matrices.o sys.o
+hsparse.o: parallel.o parallelsubs.o precision.o sorting.o sparse_matrices.o
 idiag.o: parallel.o sys.o
 initatom.o: atmparams.o atom.o atom_options.o basis_io.o basis_specs.o
 initatom.o: basis_types.o electrostatic.o old_atmfuncs.o precision.o
 
=== modified file 'Src/hsparse.F'
--- Src/hsparse.F	2016-01-25 16:00:16 +0000
+++ Src/hsparse.F	2018-05-10 13:49:56 +0000
@@ -48,7 +48,8 @@
       subroutine hsparse( negl, cell, nsc, na, isa, xa,
      &                    lasto, lastkb, iphorb, iphkb,     
      &                    nlhmax, gamma,
-     $                    set_xijo, folding)
+     $                    set_xijo, folding,
+     $                    diagonal_folding, debug_folding)
 
       use precision
       use parallel,        only : Node, Nodes
@@ -59,9 +60,8 @@
       use sorting
       use neighbour,       only : jna=>jan, xij, r2ij, maxna=>maxnna
       use neighbour,       only : mneighb, reset_neighbour_arrays
-      use sys,             only : die
       use alloc,           only : re_alloc, de_alloc
-      use atomlist,        only : no_l
+      use atomlist,        only : no_l, indxuo
       use sparse_matrices, only : listhptr, numh, listh, xijo
       implicit none
 
@@ -76,6 +76,8 @@
       logical, intent(in)           :: gamma
       logical, intent(in)     :: set_xijo
       logical, intent(out)    :: folding
+      logical, intent(out)    :: diagonal_folding
+      logical, intent(in), optional    :: debug_folding
 
       external               timer
 
@@ -99,8 +101,6 @@
      &  rci, rcj, rck, rij, rik, rjk,
      &  rmax, rmaxkb, rmaxo
 
-      logical, save :: warn1 = .false.
-
       real(dp), dimension(:), pointer :: rckb
       logical, dimension(:),  pointer :: conect
       integer, dimension(:),  pointer :: index
@@ -108,14 +108,18 @@
       integer, dimension(:),  pointer :: listhtmp
 
       logical :: connected
-
+      logical :: debug
+      integer :: nprints   ! for debugging
 C -------------------------------------
-#ifdef DEBUG
-      call write_debug( '    PRE hsparse' )
-#endif
+
 C     Start time counter
       call timer( 'hsparse', 1 )
 
+      debug = .false.
+      if (present(debug_folding)) then
+         debug = debug_folding
+      endif
+      
 C     Check size of internal arrays
       ncells = nsc(1) * nsc(2) * nsc(3)
       nua = na / ncells
@@ -192,6 +196,7 @@
       enddo
 
       folding = .false.
+      diagonal_folding = .false.
 
 C------------------------------------C
 C     Find number of non-zeros in H  C
@@ -324,6 +329,7 @@
 C------------------------------------C
 C     Find full H sparsity pattern   C
 C------------------------------------C
+      nprints = 0
 C     Loop on atoms in unit cell
       do ia = 1,nua
 C       Find neighbour atoms within maximum range
@@ -396,62 +402,53 @@
                     endif
 
                    if (connected) then
-                     if (conect(jo)) then
-                        folding = .true.
-
-                       ! This test is now deferred to be able
-                       ! to catch multiple images while avoiding
-                       ! false positives (i.e., we test first
-                       ! whether there is indeed a connection).
-
-                      if (.true.) then
-                         ! If already connected and using supercell, 
-                         ! the latter might not be big enough...
-                         ! We warn the user and keep the first instance
+                      if (conect(jo)) then
+                         folding = .true.
+                         if (io == indxuo(jo)) then
+                            diagonal_folding = .true.
+                         endif
+
+                         ! If already connected and using supercell, the
+                         ! latter might not be big enough...  We defer
+                         ! the decision on whether to kill the program
+                         ! to the caller.  Here keep the first instance
                          ! of xij (same behavior as the old xijorb, as
                          ! earlier jnats are closer)
-                   ! Warn also if Gamma-point calculation, just
-                         ! in case
-                         if (.not.warn1) then
-                            if (Node.eq.0) then
-                              if (gamma) then
-                                 call check_cohp(io,jo)
-                              else
-                                write(6,'(/,a,2i6,a,/,a)')
-     .                           'WARNING: orbital pair ',io,jo,
+                         if (debug) then
+                            ! This might not be pretty in
+                            ! parallel. Better to build a list of a few
+                            ! cases, and pass it to the caller.
+                            if (nprints <= 20) then
+                               print "(a,2i6,a)",
+     .                           'WARNING: orbital pair ',io,indxuo(jo),
      .                           ' is multiply connected'
-                              endif
+                               nprints = nprints + 1
                             endif
-                            warn1 = .true.
-                         endif
-                      endif
-
-                   else
-
-                      conect(jo) = .true.
-                      numh(iio) = numh(iio) + 1
-                      ind = listhptr(iio)+numh(iio)
-                      listh(ind) = jo
-                      if (set_xijo) then
-                         xijo(1:3,ind) = xij(1:3,jnat)
+                         endif
+
+                      else
+
+                         conect(jo) = .true.
+                         numh(iio) = numh(iio) + 1
+                         ind = listhptr(iio)+numh(iio)
+                         listh(ind) = jo
+                         if (set_xijo) then
+                            xijo(1:3,ind) = xij(1:3,jnat)
+                         endif
                       endif
                    endif
-                endif
+                enddo
              enddo
-          enddo
 
 C           Restore conect array for next orbital io
-            do j = 1,numh(iio)
-               jo = listh(listhptr(iio)+j)
-               conect(jo) = .false.
-            enddo
-          endif     ! iio > 0
-        enddo       ! io
-      enddo         ! ia
+             do j = 1,numh(iio)
+                jo = listh(listhptr(iio)+j)
+                conect(jo) = .false.
+             enddo
+          endif                 ! iio > 0
+       enddo                    ! io
+      enddo                     ! ia
 
-!!        print "(a5,i3,a40,3i8)",
-!!     $         "Node: ", Node, "in hsparse nuo, nuotot, nlhmax: ",
-!!     $         nuo, nuotot, nlhmax
 
 C     Initialize listsc
       call LISTSC_INIT( nsc, nuotot )
@@ -466,28 +463,7 @@
       call de_alloc( rckb, 'rckb', 'hsparse' )
 
       call timer( 'hsparse', 2 )
-#ifdef DEBUG
-      call write_debug( '    POS hsparse' )
-#endif
+
       end subroutine hsparse
-      
-      subroutine check_cohp(io,jo)
-      use siesta_options, only: write_coop
-
-      integer, intent(in) :: io, jo
- 
-      if (write_coop) then
-         write(6,'(/,a,2i6,a,/,a)')
-     .     'NOTE: orbital pair ',io,jo,
-     .     ' (at least) is multiply connected.',
-     .     'NOTE: Your COOP/COHP analysis might ' //
-     $     'be affected by folding.'
-         write(0,'(/,a,2i6,a,/,a)')
-     .     'NOTE: orbital pair ',io,jo,
-     .     ' (at least) is multiply connected.',
-     .     'NOTE: Your COOP/COHP analysis might ' //
-     $     'be affected by folding.'
-      endif
-      end subroutine check_cohp
 
       end module m_hsparse
 
=== modified file 'Src/new_dm.F'
--- Src/new_dm.F	2018-04-06 12:32:04 +0000
+++ Src/new_dm.F	2018-05-10 13:49:56 +0000
@@ -485,6 +485,7 @@
       use mpi_siesta
 #endif
       use units, only : pi
+      use sparse_matrices, only: S
 
       implicit          none
 
@@ -655,7 +656,7 @@
         endif
 
 
-      else
+      else  ! Initialize with neutral atoms
 
 C See whether specific initial spins are given in a DM.InitSpin block
 C and read them in a loop on atoms where lines are read and parsed
@@ -903,6 +904,24 @@
 
         endif
 
+      ! We have initialized with atomic information. Correct in case we
+      ! are using such a small cell that there are direct interactions
+      ! of orbitals with their own images, and we insist on using the
+      ! Gamma-point only. Otherwise S(diagonal) is always 1.0 and the
+      ! simple atomic-orbital superposition works as intended.
+        
+
+        do io = 1, no_l
+            call LocalToGlobalOrb(io,Node,Nodes,iio)
+            do in = 1,numh(io)
+               ind = listhptr(io)+in
+               jo = listh(ind)
+               if (iio .eq. jo) then  ! diagonal element
+                  Dscf(ind,:) = Dscf(ind,:) / S(ind)
+               endif
+            enddo
+         enddo
+
       endif
 
       end subroutine initdm
 
=== modified file 'Src/state_init.F'
--- Src/state_init.F	2018-04-11 09:23:27 +0000
+++ Src/state_init.F	2018-05-10 13:49:56 +0000
@@ -48,7 +48,8 @@
       use m_mpi_utils,       only: globalize_or
       use m_mpi_utils,       only: globalize_sum
       use domain_decom,      only: domainDecom, use_dd, use_dd_perm
-
+      use fdf,               only: fdf_get
+      use sys,               only: message, die
 #ifdef TRANSIESTA
       use m_ts_options, only : onlyS
       use sys, only : bye
@@ -69,6 +70,7 @@
       integer            :: i, ix, iadispl, ixdispl
       logical            :: auxchanged   ! Auxiliary supercell changed?
       logical            :: folding, folding1
+      logical            :: diag_folding, diag_folding1
       logical            :: foundxv  ! dummy for call to ioxv
       real(dp)           :: dummy_qspin(8)
       external           ::  madelung, timer
@@ -255,7 +257,38 @@
 !           analyses.
       call hsparse( negl, scell, nsc, na_s, isa, xa, lasto,
      &              lastkb, iphorb, iphKB, maxnh, gamma,
-     $                 set_xijo=.true., folding=folding1)
+     $              set_xijo=.true., folding=folding1,
+     $              diagonal_folding=diag_folding1,
+     $              debug_folding=fdf_get('debug-folding',.false.))
+!
+      call globalize_or(diag_folding1,diag_folding)
+      call globalize_or(folding1,folding)
+      if (diag_folding .and. gamma) then
+         call message("WARNING","Gamma-point calculation " //
+     $         "with interaction between periodic images")
+         call message("WARNING",
+     $           "Some features might not work optimally:")
+         call message("WARNING",
+     $           "e.g. DM initialization from atomic data")
+         if (harrisfun) call die("Harris functional run needs " //
+     $                              "'force-aux-cell T'")
+
+      else if (folding) then
+         if (gamma) then
+               call message("INFO","Gamma-point calculation " //
+     $                      "with multiply-connected orbital pairs")
+               call message("INFO",
+     $              "Folding of H and S implicitly performed")
+               call check_cohp()
+         else
+            write(6,"(a,/,a)") "Non Gamma-point calculation " //
+     $           "with multiply-connected orbital pairs " //
+     $           "in auxiliary supercell.",
+     $           "Possible internal error. " //
+     $           "Use 'debug-folding T' to debug."
+            call die("Inadequate auxiliary supercell")
+         endif
+      endif
 !
       call globalize_sum(maxnh,nnz)
       if (cml_p) then
@@ -269,12 +302,6 @@
          call cmlEndPropertyList(mainXML)
       endif
       !
-      call globalize_or(folding1,folding)
-      if (folding) then
-         if (IOnode) then
-            print *, "Folding of H and S is implicitly performed"
-         endif
-      endif
       !
       ! If using domain decomposition, redistribute orbitals
       ! for this geometry, based on the hsparse info. 
@@ -387,4 +414,19 @@
 
 !--------------------------------------------------------------------------- END
       END subroutine state_init
+
+      subroutine check_cohp()
+      use siesta_options, only: write_coop
+      use sys,            only: message
+      
+      if (write_coop) then
+         call message("WARNING","There are multiply-connected "//
+     $                          "orbitals.")
+         call message("WARNING","Your COOP/COHP analysis might " //
+     $                          "be affected by folding.")
+         call message("WARNING",'Use "force-aux-cell T "' //
+     $                          'or k-point sampling')
+      endif
+      end subroutine check_cohp
+
       END module m_state_init
 
=== modified file 'Tests/born/born.fdf'
--- Tests/born/born.fdf	2007-06-05 09:59:21 +0000
+++ Tests/born/born.fdf	2018-05-10 13:49:56 +0000
@@ -25,8 +25,5 @@
 #DM.MixingWeight  0.3
 #DM.NumberPulay    3
 #DM.Tolerance     1.0d-5   
-# Here we use Harris since we are just interested in testing the displacement
-# logic
 
-HarrisFunctional T
 
 
=== modified file 'Tests/born_spin/born_spin.fdf'
--- Tests/born_spin/born_spin.fdf	2007-06-05 09:59:21 +0000
+++ Tests/born_spin/born_spin.fdf	2018-05-10 13:49:56 +0000
@@ -26,8 +26,4 @@
 #DM.MixingWeight  0.3
 #DM.NumberPulay    3
 #DM.Tolerance     1.0d-5   
-# Here we use Harris since we are just interested in testing the displacement
-# logic
-
-HarrisFunctional T
 
 
=== modified file 'Tests/force_2/force_2.fdf'
--- Tests/force_2/force_2.fdf	2007-11-21 11:45:49 +0000
+++ Tests/force_2/force_2.fdf	2018-05-10 13:49:56 +0000
@@ -15,10 +15,6 @@
 #DM.MixingWeight  0.3
 #DM.NumberPulay    3
 #DM.Tolerance     1.0d-5   
-# Here we use Harris since we are just interested in testing the displacement
-# logic
-
-HarrisFunctional T
 
 %include FC.fdf
 
 
=== modified file 'Tests/force_constants/force_constants.fdf'
--- Tests/force_constants/force_constants.fdf	2007-11-21 11:45:49 +0000
+++ Tests/force_constants/force_constants.fdf	2018-05-10 13:49:56 +0000
@@ -15,10 +15,6 @@
 #DM.MixingWeight  0.3
 #DM.NumberPulay    3
 #DM.Tolerance     1.0d-5   
-# Here we use Harris since we are just interested in testing the displacement
-# logic
-
-HarrisFunctional T
 
 %include FC.fdf
 
 
=== modified file 'Tests/graphite_c6/graphite_c6.fdf'
--- Tests/graphite_c6/graphite_c6.fdf	2018-04-25 07:34:20 +0000
+++ Tests/graphite_c6/graphite_c6.fdf	2018-05-10 13:49:56 +0000
@@ -31,5 +31,3 @@
 kgrid_cutoff 4.0 Ang
 
 ElectronicTemperature 0 K
-
-HarrisFunctional T
 
=== modified file 'Tests/md_anneal/md_anneal.fdf'
--- Tests/md_anneal/md_anneal.fdf	2012-10-24 13:10:17 +0000
+++ Tests/md_anneal/md_anneal.fdf	2018-05-10 13:49:56 +0000
@@ -1,10 +1,10 @@
 # -----------------------------------------------------------------------------
 # Primitive c-Si supercell, using STRUCT file
-# Annealing, HarrisFunctional
+# Annealing
 # Alberto Garcia, August-December 2005, January 2006
 # -----------------------------------------------------------------------------
 
-SystemName          Primitive silicon, Annealing, Harris, Struct File
+SystemName          Primitive silicon, Annealing, Struct File
 SystemLabel         md_anneal
 
 NumberOfAtoms       2
@@ -27,7 +27,6 @@
 
 SolutionMethod       diagon    
 ElectronicTemperature  100 K
-HarrisFunctional T
 WriteMDHistory T
 
 MD.TypeOfRun         anneal
 
=== modified file 'Tests/md_nose/md_nose.fdf'
--- Tests/md_nose/md_nose.fdf	2006-02-02 14:00:17 +0000
+++ Tests/md_nose/md_nose.fdf	2018-05-10 13:49:56 +0000
@@ -1,7 +1,7 @@
 #
-# MgCO3 in primitive cell. SZ Harris. Some MD steps in Nose MD
+# MgCO3 in primitive cell. SZ. Some MD steps in Nose MD
 #
-SystemName	MgCo3 MD Nose test -- SZ, 100 Ry  Harris
+SystemName	MgCo3 MD Nose test -- SZ, 100 Ry
 SystemLabel	md_nose
 NumberOfSpecies		3
 NumberOfAtoms	       10
@@ -37,7 +37,6 @@
   0.0274     -0.25       -0.5274   3
 %endblock AtomicCoordinatesAndAtomicSpecies
 
-HarrisFunctional T
 Solution.Method       diagon
 MeshCutoff             100 Ry
 
 
=== modified file 'Tests/md_npr/md_npr.fdf'
--- Tests/md_npr/md_npr.fdf	2006-01-27 17:09:47 +0000
+++ Tests/md_npr/md_npr.fdf	2018-05-10 13:49:56 +0000
@@ -1,7 +1,7 @@
 #
-# MgCO3 in primitive cell. SZ. Nose-Parrinello-Rahman. Harris
+# MgCO3 in primitive cell. SZ. Nose-Parrinello-Rahman.
 #
-SystemName	MgCo3 R-3c Harris -- SZ, 50 R -- NPR at 10 Gpa, 500K
+SystemName	MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K
 SystemLabel	md_npr
 NumberOfSpecies		3
 NumberOfAtoms	       10
@@ -51,7 +51,6 @@
 
 WriteCoorStep      .true.
 WriteForces        .true.
-HarrisFunctional T
 
 WriteMDHistory     .true.
 MD.UseSaveXV       T
 
=== modified file 'Tests/md_pr/md_pr.fdf'
--- Tests/md_pr/md_pr.fdf	2006-01-27 17:09:47 +0000
+++ Tests/md_pr/md_pr.fdf	2018-05-10 13:49:56 +0000
@@ -1,7 +1,7 @@
 #
-# MgCO3 in primitive cell. SZ. Parrinello-Rahman. Harris
+# MgCO3 in primitive cell. SZ. Parrinello-Rahman
 #
-SystemName	MgCo3 R-3c Harris -- SZ, 50 R -- PR at 10 Gpa
+SystemName	MgCo3 R-3c -- SZ, 50 R -- PR at 10 Gpa
 SystemLabel	md_pr
 NumberOfSpecies		3
 NumberOfAtoms	       10
@@ -51,7 +51,6 @@
 
 WriteCoorStep      .true.
 WriteForces        .true.
-HarrisFunctional T
 
 WriteMDHistory     .true.
 MD.UseSaveXV       T
 
=== modified file 'Tests/md_verlet/md_verlet.fdf'
--- Tests/md_verlet/md_verlet.fdf	2006-02-02 14:00:17 +0000
+++ Tests/md_verlet/md_verlet.fdf	2018-05-10 13:49:56 +0000
@@ -1,7 +1,7 @@
 #
-# MgCO3 in primitive cell. SZ Harris. Some MD steps in Verlet MD
+# MgCO3 in primitive cell. SZ. Some MD steps in Verlet MD
 #
-SystemName	MgCo3 MD Verlet test -- SZ, 100 Ry  Harris
+SystemName	MgCo3 MD Verlet test -- SZ, 100 Ry 
 SystemLabel	md_verlet
 NumberOfSpecies		3
 NumberOfAtoms	       10
@@ -37,7 +37,6 @@
   0.0274     -0.25       -0.5274   3
 %endblock AtomicCoordinatesAndAtomicSpecies
 
-HarrisFunctional T
 Solution.Method       diagon
 MeshCutoff             100 Ry
 
 
=== modified file 'Tests/sih_fire/sih_fire.fdf'
--- Tests/sih_fire/sih_fire.fdf	2006-12-11 15:30:16 +0000
+++ Tests/sih_fire/sih_fire.fdf	2018-05-10 13:49:56 +0000
@@ -39,8 +39,6 @@
 
 MeshCutoff          40.0 Ry
 
-Harris_Functional
-
 MaxSCFIterations    50  
 DM.MixingWeight      0.3 
 DM.NumberPulay       3  
 
=== modified file 'Tests/var_cell/var_cell.fdf'
--- Tests/var_cell/var_cell.fdf	2006-02-12 18:45:29 +0000
+++ Tests/var_cell/var_cell.fdf	2018-05-10 13:49:56 +0000
@@ -1,7 +1,7 @@
 #
-# MgCO3 in primitive cell. SZ. Variable cell. Harris. Broyden Optim
+# MgCO3 in primitive cell. SZ. Variable cell. Broyden Optim
 #
-SystemName	MgCo3 R-3c Harris -- SZ, 100 R -- variable cell at 100 Gpa
+SystemName	MgCo3 R-3c -- SZ, 100 R -- variable cell at 100 Gpa
 SystemLabel	var_cell
 NumberOfSpecies		3
 NumberOfAtoms	       10
@@ -51,7 +51,6 @@
 
 WriteCoorStep      .true.
 WriteForces        .true.
-HarrisFunctional T
 
 MD.TypeOfRun         Broyden
 MD.Variable-Cell      T
 
=== modified file 'Tests/zmatrix/zmatrix.fdf'
--- Tests/zmatrix/zmatrix.fdf	2008-10-13 12:44:47 +0000
+++ Tests/zmatrix/zmatrix.fdf	2018-05-10 13:49:56 +0000
@@ -35,7 +35,6 @@
 xc.functional LDA
 xc.authors PZ
 
-HarrisFunctional T
 MD.TypeOfRun CG
 MD.NumCGsteps 4
 MD.VariableCell T
 
=== modified file 'version.info'
--- version.info	2018-05-07 12:07:29 +0000
+++ version.info	2018-05-10 13:49:56 +0000
@@ -1,1 +1,8 @@
+<<<<<<< TREE
 siesta-4.0--575
+=======
+siesta-4.0--573--folding-579
+
+
+
+>>>>>>> MERGE-SOURCE