Merge lp:~nickpapior/siesta/4.1-overfsm-S-remove into lp:siesta/4.1

[Nick Papior]

Cleaned overfsm to not calculate S (again). This meant we could remove quite a bit of work in this routine.

Also changed overfsm.f to overfsm.f90

Removed the calculation of S in the overfsm code. Since there was a temporary S array to hold this
there are no changes in any results.

[Alberto Garcia (albertog)]

OK. Just two cosmetic things:

- There is still a mention of S_diff
- In the old-style documentation in overfsm, 'spin' appears as '# of spin components'

review: Approve

[lp:~nickpapior/siesta/4.1-overfsm-S-remove]

925. By Nick Papior on 2018-06-08

Fixed Albertos comments

[Nick Papior (nickpapior)]

Thanks, fixed will merge.

=== modified file 'Src/Makefile'
--- Src/Makefile	2018-06-07 20:08:23 +0000
+++ Src/Makefile	2018-06-08 09:24:14 +0000
@@ -722,12 +722,11 @@
 final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: m_dipol.o m_energies.o m_forces.o m_gamma.o m_hsx.o
-final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o
-final_H_f_stress.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o
-final_H_f_stress.o: m_ts_options.o metaforce.o molecularmechanics.o naefs.o
-final_H_f_stress.o: nlefsm.o overfsm.o parallel.o siesta_geom.o
-final_H_f_stress.o: siesta_options.o sparse_matrices.o spinorbit.o sys.o
-final_H_f_stress.o: units.o
+final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o
+final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o
+final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
+final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: spinorbit.o sys.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
 fire_optim.o: siesta_options.o units.o
@@ -1132,8 +1131,8 @@
 ordern.o: precision.o siesta_cml.o sys.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o precision.o siesta_geom.o sys.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o parallel.o spatial.o sys.o

=== modified file 'Src/final_H_f_stress.F'
--- Src/final_H_f_stress.F	2017-11-23 14:17:27 +0000
+++ Src/final_H_f_stress.F	2018-06-08 09:24:14 +0000
@@ -27,7 +27,7 @@
       use siesta_geom
       use atomlist, only: no_u, iaorb, iphkb, qtot, indxuo, datm, 
      &                    lastkb, no_s, rmaxv, indxua, iphorb, lasto,
-     &                    rmaxo, no_l, iza
+     &                    rmaxo, no_l
       use metaforce, only: lMetaForce, meta
       use molecularmechanics, only : twobody
       use m_nlefsm,     only: nlefsm
@@ -44,7 +44,6 @@
                                               !   Hubbard terms
       use m_stress
       use m_energies
-      use m_steps, only: istp
       use m_ntm
       use m_spin,         only: spin
       use spinorbit,      only: spinorb
@@ -68,7 +67,6 @@
       use siesta_options, only : idyn, ia1, write_tshs_history
       use sparse_matrices, only: H_2D, S_1D
       use files,        only : label_length
-      use m_ts_global_vars, only : TSrun
       use m_ts_options, only : TS_HS_save
       use m_ts_kpoints, only : ts_Gamma, ts_kscell, ts_kdispl
       use m_ts_io,      only : ts_write_TSHS,fname_TSHS, FC_index
@@ -89,10 +87,9 @@
       real(dp)              :: g2max
       ! To avoid overwriting the current Hamiltonian and S
       real(dp), pointer     :: H_tmp(:,:) => null()
-      real(dp), pointer     :: S_tmp(:) => null()  
       real(dp), pointer     :: H_ldau(:,:)
 #ifdef FINAL_CHECK_HS
-      real(dp) :: diff_H, diff_S
+      real(dp) :: diff_H
 #endif
 #ifdef MPI
       real(dp)              :: stresstmp(3,3)
@@ -111,14 +108,11 @@
 !     Initialize Hamiltonian ........................................
       call re_alloc(H_tmp, 1,maxnh, 1, spin%H,
      $             'H_tmp','final_H_f_stress')
-      call re_alloc(S_tmp, 1,maxnh,
-     $             'S_tmp','final_H_f_stress')
 
 !$OMP parallel default(shared)
 
 !$OMP workshare
       H_tmp = 0.0_dp
-      S_tmp = 0.0_dp
 !$OMP end workshare nowait
 
 !$OMP single
@@ -223,13 +217,10 @@
      &             Enaatm, Enascf, Uatm, Uscf, DUscf, DUext,
      &             Exc, Dxc, dipol, stress, fal, stressl )
 
-!     Orthonormalization forces ...........................................
-!     **Note that this will re-calculate S also, but should get 
-!     the same result
-      call overfsm( na_u, na_s, no_s, scell, xa, indxua, rmaxo,
-     &              maxnh, maxnh, lasto, iphorb, isa, 
-     &              numh, listhptr, listh, numh, listhptr, listh, 
-     &              spin%spinor, Escf, fal, stressl, S_tmp ) 
+      ! Orthonormalization forces
+      call overfsm( na_u, na_s, no_u, no_s, scell, xa, indxua, rmaxo,
+     &              lasto, iphorb, isa, maxnh, numh, listhptr, listh,
+     &              spin, Escf, fal, stressl ) 
 
 !     Metadynamics forces
       if (lMetaForce) then
@@ -265,15 +256,12 @@
       ! We also print-out the max-difference between the
       ! final H after SCF and the final computed H used for
       ! the forces.
-      ! These values should correspond to the dHmax and diff_S == 0.
+      ! This value should correspond to dHmax
       call compute_max_diff(H, H_tmp, diff_H)
-      call compute_max_diff(S, S_tmp, diff_S)
       if ( IONode ) then
          ! Print out the final differences
          write(*,"(a,f10.6)") ":!: Final H_scf - H_force (eV) : ",
      &        diff_H/eV
-         write(*,"(a,f10.6)") ":!: Final S_scf - S_force      : ",
-     &        diff_S
       end if
 #endif
       
@@ -287,7 +275,6 @@
 
       call de_alloc( fal, 'fal', 'final_H_f_stress' )
       call de_alloc( H_tmp, 'H_tmp', 'final_H_f_stress' )
-      call de_alloc( S_tmp, 'S_tmp', 'final_H_f_stress' )
 
       ! Determine whether anything should be saved
       ! If not, return immediately

=== removed file 'Src/overfsm.f'
--- Src/overfsm.f	2016-03-01 14:24:48 +0000
+++ Src/overfsm.f	1970-01-01 00:00:00 +0000
@@ -1,182 +0,0 @@
-! 
-! Copyright (C) 1996-2016	The SIESTA group
-!  This file is distributed under the terms of the
-!  GNU General Public License: see COPYING in the top directory
-!  or http://www.gnu.org/copyleft/gpl.txt.
-! See Docs/Contributors.txt for a list of contributors.
-!
-      module m_overfsm
-
-      use precision,     only : dp
-      use parallel,      only : Node, Nodes
-      use parallelsubs,  only : GlobalToLocalOrb
-      use atmfuncs,      only : rcut, orb_gindex
-      use neighbour,     only : jna=>jan, r2ij, xij, mneighb,
-     &                          reset_neighbour_arrays
-      use alloc,         only : re_alloc, de_alloc
-      use m_new_matel,   only : new_matel
-
-      implicit none
-
-      public :: overfsm
-      private
-
-      CONTAINS
-
-      subroutine overfsm(nua, na, no, scell, xa, indxua, rmaxo,
-     .                   maxnh, maxnd, lasto, iphorb, isa, 
-     .                   numd, listdptr, listd, numh, listhptr, listh, 
-     .                   nspin, Escf, fa, stress, S)
-C *********************************************************************
-C Overlap matrix and orthonormalization contribution to forces and stress.
-C Energies in Ry. Lengths in Bohr.
-C Writen by J.Soler and P.Ordejon, August-October'96, June'98
-C **************************** INPUT **********************************
-C integer nua              : Number of atoms in unit cell
-C integer na               : Number of atoms in supercell
-C integer no               : Number of orbitals in supercell
-C real*8  scell(3,3)       : Supercell vectors SCELL(IXYZ,IVECT)
-C real*8  xa(3,na)         : Atomic positions in cartesian coordinates
-c integer indxua(na)       : Index of equivalent atom in unit cell
-C real*8  rmaxo            : Maximum cutoff for atomic orbitals
-C integer maxnh            : First dimension of S and listh
-C integer maxnd            : First dimension of Escf and listd
-C integer lasto(0:na)      : Last orbital index of each atom
-C integer iphorb(no)       : Orbital index of each orbital in its atom
-C integer isa(na)          : Species index of each atom
-C integer numd(nuotot)     : Number of nonzero elements of each row
-C                            of Escf
-C integer listdptr(nuotot) : Pointer to start of rows (-1) of Escf
-C integer listd(maxnh)     : Column indexes of the nonzero elements  
-C                            of each row of Escf
-C integer numh(nuotot)     : Number of nonzero elements of each row
-C                            of the overlap matrix
-C integer listhptr(nuotot) : Pointer to start of rows (-1) of overlap
-C                            matrix
-C integer listh(maxnh)     : Column indexes of the nonzero elements  
-C                            of each row of the overlap matrix
-C integer nspin            : Number of spin components of Escf
-C integer Escf(maxnd,nspin): Energy-Density matrix
-C **************************** OUTPUT *********************************
-C real*8  S(maxnh)         : Sparse overlap matrix
-C ********************** INPUT and OUTPUT *****************************
-C real*8  fa(3,nua)        : Atomic forces (Orthog. part added to input)
-C real*8  stress(3,3)      : Stress tensor (Orthog. part added to input)
-C *********************************************************************
-
-      integer, intent(in) ::
-     . maxnd, maxnh, na, no, nspin, nua
-
-      integer, intent(in) ::
-     . indxua(na), iphorb(no), isa(na), lasto(0:na), 
-     . listd(*), numd(*), listh(maxnh), numh(*), listdptr(*),
-     . listhptr(*)
-
-      real(dp) , intent(inout)  :: fa(3,nua), stress(3,3)
-      real(dp) , intent(in)     :: scell(3,3), Escf(maxnd,nspin), 
-     .                 rmaxo, xa(3,na)
-      real(dp), intent(out)     :: S(maxnh)
-
-C Internal variables ......................................................
-  
-      integer
-     .  ia, ind, io, ioa, is, ispin, ix, iio, ig, jg,
-     .  j, ja, jn, jo, joa, js, jua, jx, nnia
-
-      real(dp)
-     .  fij(3), grSij(3) , rij, Sij, volcel, volume
-
-      real(dp), dimension(:), pointer  ::  Di, Si
-
-      external  timer
-C ......................
-
-C Start timer
-      call timer( 'overfsm', 1 )
-
-      volume = nua * volcel(scell) / na
-
-C Initialize neighb subroutine 
-      call mneighb( scell, 2.d0*rmaxo, na, xa, 0, 0, nnia)
-
-C Allocate local memory
-      nullify( Di )
-      call re_alloc( Di, 1, no, 'Di', 'overfsm' )
-      nullify( Si )
-      call re_alloc( Si, 1, no, 'Si', 'overfsm' )
-
-      Si(1:no) = 0.0d0  ! AG: Superfluous
-      Di(1:no) = 0.0d0
-
-      do ia = 1,nua
-        is = isa(ia)
-        call mneighb( scell, 2.d0*rmaxo, na, xa, ia, 0, nnia )
-        do io = lasto(ia-1)+1,lasto(ia)
-
-C Is this orbital on this Node?
-          call GlobalToLocalOrb(io,Node,Nodes,iio)
-          if (iio.gt.0) then
-
-C Valid orbital 
-            ioa = iphorb(io)
-            ig = orb_gindex(is,ioa)
-            do j = 1,numd(iio)
-              ind = listdptr(iio)+j
-              jo = listd(ind)
-              do ispin = 1,nspin  
-                Di(jo) = Di(jo) + Escf(ind,ispin)
-              enddo
-            enddo
-            do jn = 1,nnia
-              ja = jna(jn)
-              jua = indxua(ja)
-              rij = sqrt( r2ij(jn) )
-              do jo = lasto(ja-1)+1,lasto(ja)
-                joa = iphorb(jo)
-                js = isa(ja)
-                if (rcut(is,ioa)+rcut(js,joa) .gt. rij) then
-                   jg = orb_gindex(js,joa)
-                   call new_MATEL( 'S', ig, jg, xij(1:3,jn),
-     .                      Sij, grSij )
-                  Si(jo) = Si(jo) + Sij
-                  do ix = 1,3
-                    fij(ix) = (- Di(jo)) * grSij(ix)
-                    fa(ix,ia)  = fa(ix,ia)  + fij(ix)
-                    fa(ix,jua) = fa(ix,jua) - fij(ix)
-                    do jx = 1,3
-                      stress(jx,ix) = stress(jx,ix) +
-     .                              xij(jx,jn) * fij(ix) / volume
-                    enddo
-                  enddo
-                endif
-              enddo
-            enddo
-            do j = 1,numd(iio)
-              jo = listd(listdptr(iio)+j)
-              Di(jo) = 0.0d0
-            enddo
-            do j = 1,numh(iio)
-              ind = listhptr(iio)+j
-              jo = listh(ind)
-              S(ind) = Si(jo)
-              Si(jo) = 0.0d0
-            enddo
-          endif
-        enddo
-      enddo
-
-C Deallocate local memory
-!      call new_MATEL( 'S', 0, 0, 0, 0, xij, Sij, grSij )
-      call reset_neighbour_arrays( )
-      call de_alloc( Si, 'Si', 'overfsm' )
-      call de_alloc( Di, 'Di', 'overfsm' )
-
-C Finish timer
-      call timer( 'overfsm', 2 )
-
-      end subroutine overfsm
-      end module m_overfsm
-
-
-
-

=== added file 'Src/overfsm.f90'
--- Src/overfsm.f90	1970-01-01 00:00:00 +0000
+++ Src/overfsm.f90	2018-06-08 09:24:14 +0000
@@ -0,0 +1,161 @@
+! 
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt.
+! See Docs/Contributors.txt for a list of contributors.
+!
+module m_overfsm
+  
+  use precision,     only : dp
+  use parallel,      only : Node, Nodes
+  use parallelsubs,  only : GlobalToLocalOrb
+  use atmfuncs,      only : rcut, orb_gindex
+  use neighbour,     only : jna=>jan, r2ij, xij, mneighb, reset_neighbour_arrays
+  use alloc,         only : re_alloc, de_alloc
+  use m_new_matel,   only : new_matel
+  use t_spin, only: tSpin
+  
+  implicit none
+
+  private
+  public :: overfsm
+  
+contains
+  
+  subroutine overfsm(na_u, na_s, no_u, no_s, scell, xa, indxua, rmaxo, &
+      lasto, iphorb, isa, maxnd, numd, listdptr, listd, &
+      spin, Escf, fa, stress)
+    
+    ! *********************************************************************
+    ! Overlap matrix and orthonormalization contribution to forces and stress.
+    ! Energies in Ry. Lengths in Bohr.
+    ! Writen by J.Soler and P.Ordejon, August-October'96, June'98
+    ! **************************** INPUT **********************************
+    ! integer na_u             : Number of atoms in unit cell
+    ! integer na_s             : Number of atoms in supercell
+    ! integer no_u             : Number of orbitals in unit-cell
+    ! integer no_s             : Number of orbitals in supercell
+    ! real*8  scell(3,3)       : Supercell vectors SCELL(IXYZ,IVECT)
+    ! real*8  xa(3,na_s)       : Atomic positions in cartesian coordinates
+    ! integer indxua(na_s)     : Index of equivalent atom in unit cell
+    ! real*8  rmaxo            : Maximum cutoff for atomic orbitals
+    ! integer maxnd            : First dimension of Escf and listd
+    ! integer lasto(0:na_s)    : Last orbital index of each atom
+    ! integer iphorb(no)       : Orbital index of each orbital in its atom
+    ! integer isa(na_s)        : Species index of each atom
+    ! integer numd(no_u)       : Number of nonzero elements of each row
+    !                            of Escf
+    ! integer listdptr(no_u)   : Pointer to start of rows (-1) of Escf
+    ! integer listd(maxnd)     : Column indexes of the nonzero elements  
+    !                            of each row of Escf
+    ! type(tSpin) spin         : Spin configuration
+    ! integer Escf(maxnd,spin%EDM): Energy-Density matrix
+    ! ********************** INPUT and OUTPUT *****************************
+    ! real*8  fa(3,na_u)       : Atomic forces (Orthog. part added to input)
+    ! real*8  stress(3,3)      : Stress tensor (Orthog. part added to input)
+    ! *********************************************************************
+    
+    
+    integer, intent(in) :: na_u, na_s, no_u, no_s
+    integer, intent(in) :: indxua(na_s), iphorb(no_u), isa(na_s), lasto(0:na_s)
+    integer, intent(in) :: maxnd
+    integer, intent(in) :: listd(maxnd), numd(no_u), listdptr(no_u)
+    
+    real(dp), intent(inout) :: fa(3,na_u), stress(3,3)
+    type(tSpin), intent(in) :: spin
+    real(dp), intent(in) :: scell(3,3), Escf(maxnd,spin%EDM), rmaxo, xa(3,na_s)
+
+    ! Internal variables ......................................................
+  
+    integer :: ia, ind, io, ioa, is, ispin, ix, iio, ig, jg
+    integer :: j, ja, jn, jo, joa, js, jua, jx, nnia
+    
+    real(dp) :: fij(3), grSij(3), rij, Sij, volcel, volume
+
+    real(dp), dimension(:), pointer ::  Di => null()
+
+    external :: timer
+
+    ! Start timer
+    call timer( 'overfsm', 1 )
+    
+    volume = na_u * volcel(scell) / na_s
+    
+    ! Initialize neighb subroutine 
+    call mneighb( scell, 2.d0*rmaxo, na_s, xa, 0, 0, nnia)
+    
+    ! Allocate local memory
+    call re_alloc( Di, 1, no_s, 'Di', 'overfsm' )
+    
+    Di(1:no_s) = 0.0d0
+    
+    do ia = 1, na_u
+      is = isa(ia)
+      call mneighb( scell, 2.d0*rmaxo, na_s, xa, ia, 0, nnia )
+      do io = lasto(ia-1)+1,lasto(ia)
+        
+        ! Is this orbital on this Node?
+        call GlobalToLocalOrb(io,Node,Nodes,iio)
+        if ( iio > 0 ) then
+          
+          ! Valid orbital 
+          ioa = iphorb(io)
+          ig = orb_gindex(is,ioa)
+          do j = 1,numd(iio)
+            ind = listdptr(iio)+j
+            jo = listd(ind)
+            do ispin = 1, spin%spinor  
+              Di(jo) = Di(jo) + Escf(ind,ispin)
+            end do
+          end do
+          
+          do jn = 1,nnia
+            ja = jna(jn)
+            jua = indxua(ja)
+            rij = sqrt( r2ij(jn) )
+            do jo = lasto(ja-1) + 1 , lasto(ja)
+              joa = iphorb(jo)
+              js = isa(ja)
+              
+              if ( rcut(is,ioa) + rcut(js,joa) > rij ) then
+                jg = orb_gindex(js,joa)
+                call new_MATEL( 'S', ig, jg, xij(1:3,jn), Sij, grSij )
+                do ix = 1,3
+                  fij(ix) = - Di(jo) * grSij(ix)
+                  fa(ix,ia)  = fa(ix,ia)  + fij(ix)
+                  fa(ix,jua) = fa(ix,jua) - fij(ix)
+                  do jx = 1,3
+                    stress(jx,ix) = stress(jx,ix) + xij(jx,jn) * fij(ix) / volume
+                  end do
+                end do
+              end if
+              
+            end do
+          end do
+
+          ! Reset arrays for next orbital interaction
+          do j = 1,numd(iio)
+            jo = listd(listdptr(iio)+j)
+            Di(jo) = 0._dp
+          end do
+          
+        end if
+        
+      end do
+    end do
+    
+    ! Deallocate local memory
+    call reset_neighbour_arrays( )
+    call de_alloc( Di, 'Di', 'overfsm' )
+    
+    ! Finish timer
+    call timer( 'overfsm', 2 )
+    
+  end subroutine overfsm
+
+end module m_overfsm
+
+
+
+

=== modified file 'Util/COOP/Makefile'
--- Util/COOP/Makefile	2018-06-07 20:08:23 +0000
+++ Util/COOP/Makefile	2018-06-08 09:24:14 +0000
@@ -233,10 +233,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -649,8 +648,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/Denchar/Src/Makefile'
--- Util/Denchar/Src/Makefile	2018-06-07 20:08:23 +0000
+++ Util/Denchar/Src/Makefile	2018-06-08 09:24:14 +0000
@@ -307,10 +307,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -723,8 +722,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/Gen-basis/Makefile'
--- Util/Gen-basis/Makefile	2018-06-07 20:08:23 +0000
+++ Util/Gen-basis/Makefile	2018-06-08 09:24:14 +0000
@@ -297,10 +297,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -713,8 +712,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/Grimme/Makefile'
--- Util/Grimme/Makefile	2018-06-07 20:08:23 +0000
+++ Util/Grimme/Makefile	2018-06-08 09:24:14 +0000
@@ -235,10 +235,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -651,8 +650,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/Helpers/Makefile'
--- Util/Helpers/Makefile	2018-06-07 20:08:23 +0000
+++ Util/Helpers/Makefile	2018-06-08 09:24:14 +0000
@@ -238,10 +238,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -654,8 +653,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/STM/ol-stm/Src/Makefile'
--- Util/STM/ol-stm/Src/Makefile	2018-06-07 20:08:23 +0000
+++ Util/STM/ol-stm/Src/Makefile	2018-06-08 09:24:14 +0000
@@ -320,10 +320,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -736,8 +735,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/SpPivot/Makefile'
--- Util/SpPivot/Makefile	2018-06-07 20:08:23 +0000
+++ Util/SpPivot/Makefile	2018-06-08 09:24:14 +0000
@@ -249,10 +249,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -665,8 +664,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/TS/TBtrans/Makefile'
--- Util/TS/TBtrans/Makefile	2018-06-07 20:08:23 +0000
+++ Util/TS/TBtrans/Makefile	2018-06-08 09:24:14 +0000
@@ -505,10 +505,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -921,8 +920,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/TS/ts2ts/Makefile'
--- Util/TS/ts2ts/Makefile	2018-06-07 20:08:23 +0000
+++ Util/TS/ts2ts/Makefile	2018-06-08 09:24:14 +0000
@@ -242,10 +242,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -658,8 +657,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/TS/tshs2tshs/Makefile'
--- Util/TS/tshs2tshs/Makefile	2018-06-07 20:08:23 +0000
+++ Util/TS/tshs2tshs/Makefile	2018-06-08 09:24:14 +0000
@@ -308,10 +308,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -724,8 +723,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'Util/VCA/Makefile'
--- Util/VCA/Makefile	2018-06-07 20:08:23 +0000
+++ Util/VCA/Makefile	2018-06-08 09:24:14 +0000
@@ -268,10 +268,9 @@
 final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o
 final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o
 final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o
-final_H_f_stress.o: m_steps.o m_stress.o m_ts_global_vars.o m_ts_io.o
-final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o
-final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o
-final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o
+final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o
+final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o
+final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o
 final_H_f_stress.o: spinorbit.o units.o
 find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o
 fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o
@@ -684,8 +683,8 @@
 ordern.o: onmod.o parallel.o precision.o siesta_cml.o units.o
 outcell.o: precision.o siesta_cml.o units.o
 outcoor.o: alloc.o atmfuncs.o local_sys.o precision.o siesta_geom.o units.o
-overfsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
-overfsm.o: precision.o
+overfsm.o: alloc.o atmfuncs.o m_spin.o mneighb.o new_matel.o parallel.o
+overfsm.o: parallelsubs.o precision.o
 overlap.o: alloc.o atmfuncs.o atomlist.o m_iodm_old.o m_matio.o mneighb.o
 overlap.o: new_matel.o parallel.o parallelsubs.o precision.o
 parallelsubs.o: domain_decom.o local_sys.o parallel.o spatial.o

=== modified file 'version.info'
--- version.info	2018-06-07 20:08:23 +0000
+++ version.info	2018-06-08 09:24:14 +0000
@@ -1,1 +1,1 @@
-siesta-4.1--923
+siesta-4.1--923--overfsm-S-remove-2