Merge lp:~albertog/siesta/4.1-wfs into lp:siesta/4.1

[Alberto Garcia]

Update of tools for NC/SOC wave-function-related analysis

* NC and SOC diagonalizations can now write wavefunctions (spinors) to a .WFSX
  file. (Bands, COOP, selected k-points. See manual)

* Analysis:

 — COOP/mprop, COOP/fat(bands): They can now process spinors. There is
 currently no extra filtering by spin component.

 — COOP/spin_texture.f90: New program to generate spin-texture from
 wavefunctions, after code from Roberto Robles.

 — Denchar: The program is now aware of NC/SOC wavefunctions. It works
            in streaming mode, and individual wfs can be selected.
            See Util/Denchar/Src/README for some caveats and further
            ideas. STS functionality moved to the STM directory.

 — STM: Major restructuring. See Util/STM/README.md

  — The plstm program has many more features and is the main
  post-processor for STM info. Type ‘plstm -h'

  — The 'stm' program in STM/ol-stm (also known as ‘wfs2ldos’) can
    work in both “normal” and “projection” mode. It now generates a
    single ‘Siesta grid-style file’ that can be later processed by
    ‘plstm’. It can currently generate STS information on a complete
    plane, and even on a set of planes.

It is expected that the tools will be refined and extended in the
near future, as more experience is gained.

Caveats:

  The 'diagk_file' and diagkp routines cannot write wavefunctions in the WFSX format.

[lp:~albertog/siesta/4.1-wfs]

1116. By Nick Papior on 2019-08-15

Used tSpin constructs in bands/writewave

Using tSpin cleans up a bit some of the 'magic' variables used in
several places.

Also, a clean up of print_spin has removed duplicate work for SO
calculations.

(Thanks to Nick Papior)

1117. By Alberto Garcia on 2019-08-15

Sync to 4.1 rev 1089

[Nick Papior (nickpapior)]

Approved, will merge!

review: Approve

=== modified file 'Docs/Contributors.txt'
--- Docs/Contributors.txt	2018-10-22 14:12:27 +0000
+++ Docs/Contributors.txt	2019-08-15 23:47:25 +0000
@@ -60,6 +60,7 @@
 Magnus Paulsson
 Oscar Paz
 Andrei Postnikov
+Roberto Robles
 Tristana Sondon
 Andrew Walker
 Andrew Walkingshaw

=== modified file 'Docs/siesta.tex'
--- Docs/siesta.tex	2019-08-08 10:08:23 +0000
+++ Docs/siesta.tex	2019-08-15 23:47:25 +0000
@@ -277,6 +277,7 @@
 Magnus Paulsson,
 Oscar Paz,
 Andrei Postnikov,
+Roberto Robles,
 Tristana Sondon,
 Andrew Walker,
 Andrew Walkingshaw,

=== modified file 'Src/Makefile'
--- Src/Makefile	2019-08-08 07:27:12 +0000
+++ Src/Makefile	2019-08-15 23:47:25 +0000
@@ -685,11 +685,11 @@
 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
-diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o
+diag2g.o: sys.o writewave.o
+diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o writewave.o
 diag3g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o
-diag3g.o: sys.o
-diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o
+diag3g.o: sys.o writewave.o
+diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o writewave.o
 diag_option.o: parallel.o precision.o
 diagg.o: alloc.o fermid.o intrinsic_missing.o m_spin.o parallel.o
 diagg.o: parallelsubs.o precision.o sys.o writewave.o
@@ -1352,7 +1352,7 @@
 write_subs.o: m_steps.o m_stress.o m_ts_global_vars.o parallel.o precision.o
 write_subs.o: siesta_cml.o siesta_geom.o siesta_options.o units.o zmatrix.o
 writewave.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o
-writewave.o: get_kpoints_scale.o kpoint_grid.o m_spin.o parallel.o
+writewave.o: get_kpoints_scale.o kpoint_grid.o m_spin.o m_spin.o parallel.o
 writewave.o: parallelsubs.o precision.o siesta_geom.o sys.o units.o
 xml.o: precision.o
 zm_broyden_optim.o: m_broyddj_nocomm.o parallel.o precision.o sys.o units.o

=== modified file 'Src/bands.F'
--- Src/bands.F	2018-10-17 13:04:40 +0000
+++ Src/bands.F	2019-08-15 23:47:25 +0000
@@ -296,7 +296,8 @@
       end subroutine initbands
 
 
-      subroutine bands( no_s, nspin, maxspn, no_u, no_l, maxnh, maxk,
+      subroutine bands( no_s, spin,
+     .                  no_u, no_l,maxnh, maxk,
      .                  numh, listhptr, listh, H, S, ef, xij, indxuo,
      .                  writeb, nk, kpoint, ek, occtol, getPSI )
 
@@ -305,40 +306,39 @@
 C Written by J.Soler, August 1997 and August 1998.
 C Initialisation moved into a separate routine, JDG Jan 2000.
 C WFS options by A. Garcia, April 2012
+C Cleaned for tSpin by N. Papior, August 2019
 
 C **************************** INPUT **********************************
 C integer no_s                : Number of basis orbitals in supercell
-C integer nspin               : Number of spin components
-C integer maxspn              : Maximum number of spin components
-C                               nspin /= maxspn for spin-orbit
+C type(tSpin) spin            : Containing all spin-information
 C integer maxnh               : Maximum number of orbitals interacting
 C                               with any orbital
 C integer maxk                : Last dimension of kpoint and ek
-C integer numh(no_l)           : Number of nonzero elements of each row
+C integer numh(no_l)          : Number of nonzero elements of each row
 C                               of hamiltonian matrix
-C integer listhptr(no_l)       : Pointer to start of each row of the
+C integer listhptr(no_l)      : Pointer to start of each row of the
 C                               hamiltonian matrix
 C integer listh(maxlh)        : Nonzero hamiltonian-matrix element
 C                               column indexes for each matrix row
-C real*8  H(maxnh,nspin)      : Hamiltonian in sparse form
+C real*8  H(maxnh,spin%H)     : Hamiltonian in sparse form
 C real*8  S(maxnh)            : Overlap in sparse form
 C real*8  ef                  : Fermi energy
 C real*8  xij(3,maxnh)        : Vectors between orbital centers (sparse)
 C                               (not used if only gamma point)
 C integer no_u                : First dimension of ek
-C integer no_l               : Second dimension of H and S
-C integer indxuo(no_s)          : Index of equivalent orbital in unit cell
+C integer no_l                : Second dimension of H and S
+C integer indxuo(no_s)        : Index of equivalent orbital in unit cell
 C                               Unit cell orbitals must be the first in
 C                               orbital lists, i.e. indxuo.le.no_l, with
 C                               no_l the number of orbitals in unit cell
 C real*8  ef                  : Fermi energy
 C logical writeb              : This routine must write bands?
-C integer no_u              : Total number of orbitals in unit cell
+C integer no_u                : Total number of orbitals in unit cell
 C integer nk                  : Number of band k points
 C real*8  kpoint(3,maxk)      : k point vectors
 C real*8  occtol              : Occupancy threshold for DM build
 C *************************** OUTPUT **********************************
-C real*8  ek(no_u,maxspn,maxk) : Eigenvalues
+C real*8  ek(no_u,spin%spinor,maxk) : Eigenvalues
 C *************************** UNITS ***********************************
 C Lengths in atomic units (Bohr).
 C k vectors in reciprocal atomic units.
@@ -366,7 +366,7 @@
       use atmfuncs,     only : symfio, cnfigfio, labelfis, nofis
       use writewave,    only : wfs_filename
 
-      use m_spin,       only: NoMagn, SPpol, NonCol, SpOrb
+      use t_spin, only: tSpin
 
       use m_diag_option, only: ParallelOverK, Serial
       use m_diag, only: diag_init
@@ -374,13 +374,13 @@
 
       implicit          none
 
-      integer  ::   nspin
-      integer  ::   maxk, maxnh, maxspn, no_u, no_l, nk, no_s,
+      type(tSpin), intent(in) :: spin
+      integer  ::   maxk, maxnh, no_u, no_l, nk, no_s,
      .              indxuo(no_s), listh(maxnh), numh(no_l),
-     .              listhptr(*), nuo
+     .              listhptr(*)
       logical  ::   writeb
-      real(dp) ::   ef, ek(no_u,maxspn,maxk),
-     .              H(maxnh,nspin), kpoint(3,maxk),
+      real(dp) ::   ef, ek(no_u,spin%spinor,maxk),
+     .              H(maxnh,spin%H), kpoint(3,maxk),
      .              S(maxnh), xij(3,maxnh), occtol
       logical, intent(in) :: getPSI
 
@@ -394,7 +394,6 @@
       logical, parameter :: fixspin = .false.
 
       integer :: ik, il, io, ispin, iu, iu_wfs, iuo, naux, nhs, j
-
       logical :: SaveParallelOverK
       
       real(dp)
@@ -405,17 +404,10 @@
       real(dp), dimension(:), pointer :: aux => null()
 
       parameter ( eV = 1.d0 / 13.60580d0 )
+
       save Dnew, Enew, e1, e2, qk, qtot, temp, wk
-
       data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/
 
-C Get number of local orbitals
-#ifdef MPI
-      call GetNodeOrbs(no_u,Node,Nodes,nuo)
-#else
-      nuo = no_u
-#endif
-
 C Start time counter
       call timer( 'bands', 1 )
 
@@ -430,12 +422,13 @@
       endif
 
 C     Allocate local arrays - only aux is relevant here
-      if ( nspin >=4 ) then
-         nhs  = 2 * (2*no_u) * (2*no_l)
+
+      if ( spin%Grid == 4 ) then
+         nhs = 2 * (2*no_u) * (2*no_l)
       else
          nhs = 2 * no_u*no_l
       endif
-      naux  = 2*no_u*5
+      naux = 2*no_u*5
       call allocDenseMatrix(nhs, nhs, nhs)
       call re_alloc( aux, 1, naux, 'aux', 'bands' )
 
@@ -448,7 +441,7 @@
         rewind (iu_wfs)
 
         write(iu_wfs) nk, .false. ! nk, Gamma, same file-format in WFS as for Gamma-point
-        write(iu_wfs) nspin
+        write(iu_wfs) spin%Grid
         write(iu_wfs) no_u
         write(iu_wfs) (iaorb(j),labelfis(isa(iaorb(j))),
      .            iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)),
@@ -458,7 +451,7 @@
       endif
 
 C Find the band energies
-      if (NoMagn .or. SPpol) then
+      if ( spin%Grid < 4 ) then
 C fixspin and qs are not used in diagk, since getD=.false. ...
         qs(1) = 0.0_dp
         qs(2) = 0.0_dp
@@ -475,7 +468,7 @@
            call diag_init()
         end if
 
-        call diagk( nspin, no_l, no_s, maxspn, 
+        call diagk( spin%H, no_l, no_s, spin%spinor, 
      .              maxnh, maxnh, 
      .              no_u, numh, listhptr, listh, numh, listhptr,
      .              listh, H, S, getD, getPSI, fixspin, qtot, qs, temp,
@@ -487,29 +480,17 @@
         ParallelOverK = SaveParallelOverK
         if ( ParallelOverK ) Serial = .true.
 
-      elseif ( NonCol ) then
-         if (getPSI) then
-            if (node==0) then
-               write(6,*) "No WFS for non-colinear spin, yet..."
-            endif
-            RETURN
-         endif
+      elseif ( spin%NCol ) then
         call diag2k(no_l, no_s, maxnh, maxnh, no_u,
      .              numh, listhptr, listh, numh, listhptr,
-     .              listh, H, S, getD, qtot, temp, e1, e2,
+     .              listh, H, S, getD, getPSI, qtot, temp, e1, e2,
      .              xij, indxuo, nk, kpoint, wk,
      .              ek, qk, Dnew, Enew, ef, Entropy,
      .              Haux, Saux, psi, Haux, Saux, aux,
      .              no_u, occtol, 1, no_u )
 
-      elseif ( SpOrb ) then
-        if (getPSI) then
-           if (node==0) then
-              write(6,*) "No WFS for spin-orbit, yet..."
-           endif
-           return
-        end if
-        call diag3k(nuo, no_s, maxnh, maxnh, no_u, numh,
+      elseif ( spin%SO ) then
+        call diag3k(no_l, no_s, maxnh, maxnh, no_u, numh,
      .              listhptr, listh, numh, listhptr, listh,
      .              H, S, getD, getPSI, qtot, temp, e1, e2, xij,
      .              indxuo, nk, kpoint, wk, ek, qk, Dnew,
@@ -517,7 +498,7 @@
      .              Haux, Saux, psi, Haux, Saux, aux,
      .              no_u, occtol, 1, no_u )
       else
-        call die( 'bands: ERROR: incorrect value of nspin')
+        call die( 'bands: ERROR: incorrect value of spin%H')
       endif
 
 C Write bands
@@ -540,7 +521,7 @@
      .      path = path + sqrt( (kpoint(1,ik)-kpoint(1,ik-1))**2 +
      .                          (kpoint(2,ik)-kpoint(2,ik-1))**2 +
      .                          (kpoint(3,ik)-kpoint(3,ik-1))**2 )
-          do ispin = 1,maxspn
+          do ispin = 1, spin%spinor
             do io = 1, no_u
               emax = max( emax, ek(io,ispin,ik) )
               emin = min( emin, ek(io,ispin,ik) )
@@ -552,13 +533,14 @@
         write(iu,*) emin/eV, emax/eV
 
 C Write eigenvalues
-        if ( nspin <= 2 ) then
-          write(iu,*) no_u, maxspn, nk
-        else if ( nspin <= 8 ) then
-          write(iu,*) 2*no_u, 1, nk
-        else
-          call die( 'bands: ERROR: incorrect value of nspin' )
-        end if
+        if ( spin%Grid == 4 ) then
+          write(iu,*) 2*no_u, 1, nk     ! A single spin channel, double number of bands
+        else 
+          write(iu,*) no_u, spin%spinor, nk
+        endif
+
+        ! For non-collinear calculations, the ek array will contain the first no_u
+        ! bands in ek(:,1,ik), and the next no_u bands in ek(:,2,ik)   
         path = 0.d0
         do ik = 1,nk
           if (nlines .ge. 0) then
@@ -568,11 +550,11 @@
      .                            (kpoint(3,ik)-kpoint(3,ik-1))**2 )
             write(iu,'(f10.6,10f12.4,/,(10x,10f12.4))')
      .         path, ((ek(io,ispin,ik)/eV,io=1,no_u),
-     .         ispin=1,maxspn)
+     .         ispin=1,spin%spinor)
           else
             write(iu,'(3f9.5,8f12.4,/,(27x,8f12.4))')
      .        kpoint(1,ik), kpoint(2,ik), kpoint(3,ik),
-     .        ((ek(io,ispin,ik)/eV,io=1,no_u),ispin=1,maxspn)
+     .        ((ek(io,ispin,ik)/eV,io=1,no_u),ispin=1,spin%spinor)
           endif
         enddo
 

=== modified file 'Src/diag2g.F'
--- Src/diag2g.F	2018-06-25 11:33:42 +0000
+++ Src/diag2g.F	2019-08-15 23:47:25 +0000
@@ -7,7 +7,7 @@
 !
       subroutine diag2g( nuo, no, maxnh, maxnd, maxo,
      .                   numh, listhptr, listh, numd, listdptr,
-     .                   listd, H, S, getD, qtot, temp, e1, e2,
+     .                   listd, H, S, getD, getPSI, qtot, temp, e1, e2,
      .                   eo, qo, Dnew, Enew, ef, Entropy, 
      .                   Haux, Saux, psi, caux, 
      .                   nuotot, occtol, iscf, neigwanted)
@@ -19,6 +19,8 @@
       use sys
       use parallel,        only : Node, Nodes, BlockSize
       use parallelsubs,    only : LocalToGlobalOrb,GlobalToLocalOrb
+      use writewave,       only : writew
+      use iso_c_binding,   only : c_loc, c_f_pointer
       use m_fermid,        only : fermid, stepf
       use intrinsic_missing, only: MODP
 
@@ -100,16 +102,19 @@
       real(dp) Entropy, eo(maxo*2), H(maxnh,4), qo(maxo*2)
       real(dp) qtot, S(maxnh), temp, occtol
       
-      complex(dp), dimension(2,nuotot,2*nuo) :: psi
+      complex(dp), dimension(2,nuotot,2*nuo), target :: psi
       complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux
-      complex(dp), dimension(2,nuotot) :: caux
-      logical               getD
+      complex(dp), dimension(2,nuotot), target :: caux
+      logical               getD, getPSI
       
 !     Internal variables .............................................
 
+      real(dp), pointer :: psi_real_1d(:)
+      real(dp), pointer :: aux(:)
+      
       integer           BNode, BTest, ie, ierror, iie, iio
       integer           ind, io, j, jo, nd, iuo, juo
-      real(dp)          ee, pipj, qe, t
+      real(dp)          ee, pipj, qe, t, k(3)
       complex(dp) :: cicj, D11, D22, D12, D21
 #ifdef MPI
       integer MPIerror
@@ -201,6 +206,14 @@
         call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi,
      .             2*neigwanted,iscf,ierror, 2*BlockSize)
       endif
+
+      if (getPSI) then
+         k(1:3) = 0.0d0
+         call c_f_pointer( c_loc(psi), psi_real_1d, [size(psi)*2] )
+         call writew(nuotot,nuo,1,k,1,
+     &        eo,psi_real_1d,gamma=.true.,
+     $        non_coll=.true., blocksize=2*BlockSize)
+      endif
       
 !     Check if we are done
       if (.not.getD) goto 1001

=== modified file 'Src/diag2k.F'
--- Src/diag2k.F	2018-04-14 23:14:53 +0000
+++ Src/diag2k.F	2019-08-15 23:47:25 +0000
@@ -7,7 +7,7 @@
 !
       subroutine diag2k( nuo, no, maxnh, maxnd, maxo,
      .                   numh, listhptr, listh, numd, listdptr, 
-     .                   listd, H, S, getD, qtot, temp, e1, e2,
+     .                   listd, H, S, getD, getPsi, qtot, temp, e1, e2,
      .                   xij, indxuo, nk, kpoint, wk,
      .                   eo, qo, Dnew, Enew, ef, Entropy,
      .                   Haux, Saux, psi, Dk, Ek, caux, 
@@ -20,7 +20,9 @@
       use sys
       use parallel,      only : Node, Nodes, BlockSize
       use parallelsubs,  only : LocalToGlobalOrb
+      use writewave,     only : writew
       use m_fermid,      only : fermid, stepf
+      use iso_c_binding, only : c_loc, c_f_pointer
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -79,8 +81,8 @@
 C integer iscf                : SCF cycle number
 C integer neigwanted          : Number of eigenvalues wanted
 C *************************** OUTPUT **********************************
-C real*8 eo(maxo*4,nk)        : Eigenvalues
-C real*8 qo(maxo*4,nk)        : Occupations of eigenstates
+C real*8 eo(maxo*2,nk)        : Eigenvalues
+C real*8 qo(maxo*2,nk)        : Occupations of eigenstates
 C real*8 Dnew(maxnd,4)        : Output Density Matrix
 C real*8 Enew(maxnd,4)        : Output Energy-Density Matrix
 C real*8 ef                   : Fermi energy
@@ -116,11 +118,15 @@
       integer :: neigwanted
 
       complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek
-      complex(dp), dimension(2,nuotot,2*nuo) :: psi
-      complex(dp), dimension(2,nuotot) :: caux
-      logical               getD
+      complex(dp), dimension(2,nuotot,2*nuo), target :: psi
+      complex(dp), dimension(2,nuotot), target       :: caux
+      logical, intent(in) ::        getD, getPsi
       
 !     Internal variables .............................................
+
+      ! For interface compliance using c_f_pointer
+      real(dp),    pointer :: aux(:)
+      real(dp),    pointer :: psi_real(:)
       
       integer  BNode, BTest, ie, ierror, iie, ik, ind, io, iio
       integer  iuo, j, jo, juo, neigneeded
@@ -170,6 +176,9 @@
 !
 ! 1. Hermiticity imposes H_{i,j}^{is,js}=H_{j,i}^{js,is}^*
 
+      ! Jump point for bands and wfs output only
+      if (getPSI .and. (.not. GetD)) goto 10
+      
 !     Find eigenvalues at every k point
       do ik = 1,nk
       
@@ -214,10 +223,10 @@
         endif
       enddo
       
-!-----------------------------------------------------------------------
-!     Check if we are done
-!-----------------------------------------------------------------------
-      if (.not.getD) goto 1001
+      ! Check if we are done (i.e.: pure bands only)
+      if (.not.getD .and. .not. getPSI) then
+         RETURN
+      end if
 !-----------------------------------------------------------------------
       
 !     Find new Fermi energy and occupation weights
@@ -240,16 +249,23 @@
       Dnew(:,:) = 0.0_dp
       Enew(:,:) = 0.0_dp
       
-!     Find maximum eigenvector that is required for this k point 
+ 10   continue      ! ---- Start here for (getPsi and (not getDM))
+
       do ik = 1,nk
-        neigneeded = 0
-        ie = 2*nuotot
-        do while (ie.gt.0.and.neigneeded.eq.0)
-          qe = qo(ie,ik)
-          if (abs(qe).gt.occtol) neigneeded = ie
-          ie = ie - 1
-        enddo
-      
+         !  Find maximum eigenvector index that is required for this k point 
+         if (getPSI) then
+             ! We do not have info about occupation
+             neigneeded = neigwanted
+          else
+             neigneeded = 0
+             ie = 2*nuotot    ! for mixed spins
+             do while (ie.gt.0.and.neigneeded.eq.0)
+                qe = qo(ie,ik)
+                if (abs(qe).gt.occtol) neigneeded = ie
+                ie = ie - 1
+             enddo
+          endif
+          
 !       Find eigenvectors 
         Saux = dcmplx(0.0_dp,0.0_dp)
         Haux = dcmplx(0.0_dp,0.0_dp)
@@ -310,8 +326,25 @@
           call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,caux,psi,
      .               neigneeded,iscf,ierror,2*BlockSize)
         endif
-      
-!-----------------------------------------------------------------------	     
+
+              
+        if (getPSI) then
+           if (.not. getD) then
+              ! Fill in the missing eigenvalue information
+              ! This is useful if we are requesting WFS in a "bands" setting
+              call c_f_pointer(c_loc(caux),aux,[2*nuotot])
+              call kludge_copy(2*nuotot,eo(1,ik),aux)
+           endif
+           call c_f_pointer(c_loc(psi),psi_real,[2*size(psi)])
+           call writew(nuotot,nuo,ik,kpoint(1,ik),1, ! last '1' is 'spin-block number'
+     .                 eo(1,ik),       ! energies
+     .                 psi_real,gamma=.false.,non_coll=.true.,
+     $                 blocksize=2*BlockSize)
+        endif
+
+        if (.not. getD) CYCLE   ! process new k-point
+
+!-----------------------------------------------------------------------
 !     Store the products of eigenvectors in matrices Dk and Ek
 !     WARNING: Dk and Ek may be EQUIVALENCE'd to Haux and Saux
 !-----------------------------------------------------------------------	     
@@ -445,13 +478,22 @@
 
         enddo
         enddo
-      enddo
+      enddo  ! over k-points
 
- 1001 continue
-      
 #ifdef DEBUG
       call write_debug( '    POS diag2k' )
 #endif
+            
+      CONTAINS
+            ! Work around shape of aux array
+      subroutine kludge_copy(n,a,b)
+      integer, intent(in) :: n
+      real(dp), intent(out) :: a(n)
+      real(dp), intent(in)  :: b(n)
+!$OMP parallel workshare default(shared)
+      a(1:n) = b(1:n)
+!$OMP end parallel workshare
+      end subroutine kludge_copy
 
       end subroutine diag2k
       

=== modified file 'Src/diag3g.F'
--- Src/diag3g.F	2018-06-25 11:33:42 +0000
+++ Src/diag3g.F	2019-08-15 23:47:25 +0000
@@ -5,7 +5,7 @@
 !  or http://www.gnu.org/copyleft/gpl.txt.
 ! See Docs/Contributors.txt for a list of contributors.
 !
-      subroutine diag3g( nuo, no, maxuo, maxnh, maxnd, maxo,
+      subroutine diag3g( nuo, no, maxnh, maxnd, maxo,
      .                   numh, listhptr, listh, numd, listdptr,
      .                   listd, H, S, getD, getPSI, qtot, temp, e1, e2,
      .                   eo, qo, Dnew, Enew, ef, Entropy,
@@ -16,8 +16,10 @@
       use sys
       use parallel,        only : Node, Nodes, BlockSize
       use parallelsubs,    only : LocalToGlobalOrb,GlobalToLocalOrb
+      use writewave,       only : writew
       use m_fermid,        only : fermid, stepf
       use intrinsic_missing, only: MODP
+      use iso_c_binding,   only : c_loc, c_f_pointer
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -33,7 +35,6 @@
 C **************************** INPUT **********************************
 C integer nuo                 : Number of basis orbitals on local node
 C integer no                  : Number of basis orbitals
-C integer maxuo               : Maximum number of basis  orbitals
 C integer maxnh               : Maximum number of orbitals interacting  
 C integer maxnd               : First dimension of Dnew and Enew
 C integer maxo                : First dimension of eo and qo
@@ -86,7 +87,7 @@
 !     Indices is and js are for spin components 
 !     Indices iuo and juo are for orbital components:
 ! *********************************************************************
-      integer maxo, maxuo, maxnd, maxnh
+      integer maxo, maxnd, maxnh
       integer no, nuo, nuotot, iscf, neigwanted
       
       integer listh(maxnh), numh(nuo), listhptr(nuo)
@@ -96,7 +97,8 @@
       real(dp) Entropy, eo(maxo*2), H(maxnh,8), qo(maxo*2)
       real(dp) qtot, S(maxnh), temp, occtol
       
-      complex(dp), dimension(2,nuotot,2*nuo) :: psi
+      complex(dp), dimension(2,nuotot,2*nuo), target :: psi
+      real(dp), pointer                              :: psi_real_1d(:)
       complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux
       complex(dp), dimension(2,nuotot) :: caux
       logical               getD, getPSI
@@ -105,7 +107,7 @@
       
       integer           BNode, BTest, ie, ierror, iie, iio
       integer           ind, io, j, jo, nd, iuo, juo
-      real(dp)          ee, qe, t
+      real(dp)          ee, qe, t, k(3)
       complex(dp)       D11, D22, D12, D21
 #ifdef MPI
       integer MPIerror
@@ -193,7 +195,20 @@
         call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi,
      .             2*neigwanted,iscf,ierror,2*BlockSize)
       endif
-      
+
+      if (getPSI) then
+         k(1:3) = 0.0d0
+
+          ! We do not have info about occupation
+          ! In the current implementation, neigneeded
+          ! is ALWAYS nuotot.
+          ! This is because writewave expects the full spectrum
+         call c_f_pointer( c_loc(psi), psi_real_1d, [size(psi)*2] )
+         call writew(nuotot,nuo,1,k,1,
+     &        eo,psi_real_1d,gamma=.true.,
+     $        non_coll=.true.,blocksize=2*BlockSize)
+      endif
+
 !     Check if we are done
       if (.not.getD) return
       

=== modified file 'Src/diag3k.F'
--- Src/diag3k.F	2017-08-06 11:17:47 +0000
+++ Src/diag3k.F	2019-08-15 23:47:25 +0000
@@ -18,7 +18,9 @@
       use sys
       use parallel,      only : Node, Nodes, BlockSize
       use parallelsubs,  only : LocalToGlobalOrb
+      use writewave,     only : writew
       use m_fermid,      only : fermid, stepf
+      use iso_c_binding, only : c_f_pointer, c_loc
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -114,12 +116,14 @@
       integer :: neigwanted
       
       complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek
-      complex(dp), dimension(2,nuotot,2*nuo) :: psi
-      complex(dp), dimension(2,nuotot) :: caux
-      logical               getD, getPSI
-      
-!     TEMPOS, INTERNAL VARIABLES etc.
-      
+      complex(dp), dimension(2,nuotot,2*nuo), target :: psi
+      complex(dp), dimension(2,nuotot), target :: caux
+      logical, intent(in) ::               getD, getPSI
+      
+
+      real(dp),    pointer :: aux(:)
+      real(dp), pointer  :: psi_real(:)
+
       integer  BNode, BTest, ie, ierror, iie, ik, ind, io, iio
       integer  iuo, j, jo, juo, neigneeded
       real(dp) ee, qe, t
@@ -175,6 +179,9 @@
 !
 !
 
+      ! Jump point for bands and wfs output only
+      if (getPSI .and. (.not. GetD)) goto 10
+      
 !     Find eigenvalues at every k point
 
       do ik = 1,nk
@@ -214,11 +221,11 @@
           call die('Terminating due to failed diagonalisation')
         endif
       enddo
-      
-!-----------------------------------------------------------------------
-!     Check if we are done
-!-----------------------------------------------------------------------
-      if (.not.getD) return
+
+      ! Check if we are done (i.e.: pure bands only)
+      if (.not.getD .and. .not. getPSI) then
+         RETURN
+      end if
 !-----------------------------------------------------------------------
       
 !     Find new Fermi energy and occupation weights
@@ -240,16 +247,23 @@
 !     New density and energy-density matrices of unit-cell orbitals
       Dnew(:,:) = 0.0_dp
       Enew(:,:) = 0.0_dp
+
+ 10   continue   ! ---- Start here for (getPsi and (not getDM))
       
-!     Find maximum eigenvector that is required for this k point 
       do ik = 1,nk
-        neigneeded = 0
-        ie = 2*nuotot  ! for mixed spins
-        do while (ie.gt.0.and.neigneeded.eq.0)
-          qe = qo(ie,ik)
-          if (abs(qe).gt.occtol) neigneeded = ie
-          ie = ie - 1
-        enddo
+         !  Find maximum eigenvector index that is required for this k point 
+         if (getPSI) then
+             ! We do not have info about occupation
+             neigneeded = neigwanted
+         else
+             neigneeded = 0
+             ie = 2*nuotot      ! for mixed spins
+             do while (ie.gt.0.and.neigneeded.eq.0)
+                qe = qo(ie,ik)
+                if (abs(qe).gt.occtol) neigneeded = ie
+                ie = ie - 1
+             enddo
+         endif
       
 !       Find eigenvectors 
         Saux = dcmplx(0.0_dp,0.0_dp)
@@ -314,6 +328,22 @@
      .               neigneeded,iscf,ierror, 2*BlockSize)
         endif
       
+          if (getPSI) then
+             if (.not. getD) then
+                ! Fill in the missing eigenvalue information
+                ! This is useful if we are requesting WFS in a "bands" setting
+                call c_f_pointer(c_loc(caux),aux,[2*nuotot])
+                call kludge_copy(2*nuotot,eo(1,ik),aux)
+             endif
+             call c_f_pointer(c_loc(psi),psi_real,[2*size(psi)])
+             call writew(nuotot,nuo,ik,kpoint(1,ik),1,     ! last '1' is 'spin-block number'
+     .                   eo(1,ik),                         ! energies
+     .                   psi_real,gamma=.false.,non_coll=.true.,
+     $                   blocksize=2*BlockSize)
+          endif
+
+          if (.not. getD) CYCLE   ! process new k-point
+
 !***********************************************************************
 ! BUILD NEW DENSITY MATRIX
 !***********************************************************************
@@ -429,8 +459,18 @@
         enddo
       enddo
       
-!***********************************************************************      
-      return
+      CONTAINS
+            ! Work around shape of aux array
+      subroutine kludge_copy(n,a,b)
+      integer, intent(in) :: n
+      real(dp), intent(out) :: a(n)
+      real(dp), intent(in)  :: b(n)
+!$OMP parallel workshare default(shared)
+      a(1:n) = b(1:n)
+!$OMP end parallel workshare
+      end subroutine kludge_copy
+
       end subroutine diag3k
 !***********************************************************************      
+
       

=== modified file 'Src/diagg.F'
--- Src/diagg.F	2018-06-25 11:33:42 +0000
+++ Src/diagg.F	2019-08-15 23:47:25 +0000
@@ -91,7 +91,7 @@
       use m_spin,        only : spinor_dim, e_spin_dim
       use alloc
       use intrinsic_missing, only: MODP
-
+      use iso_c_binding, only : c_f_pointer, c_loc
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -117,10 +117,9 @@
      &  qo(maxo,spinor_dim), qtot, qs(spinor_dim), S(maxnh), temp, 
      &  efs(spinor_dim), occtol
      
-      real(dp)
-     &  Haux(nuotot,nuo), Saux(nuotot,nuo), 
-     &  psi(nuotot,maxuo,spinor_dim) 
-
+      real(dp) Haux(nuotot,nuo), Saux(nuotot,nuo)
+      real(dp), target :: psi(nuotot,maxuo,spinor_dim) 
+      real(dp), pointer :: psi_real_1d(:)
       real(dp), dimension(1), parameter :: wk = (/ 1.0_dp /)
       integer, parameter                :: nk = 1
 
@@ -203,8 +202,11 @@
           do ix = 1,3
             k(ix) = 0.0d0
           enddo
+          call c_f_pointer(c_loc(psi(:,:,ispin)),psi_real_1d,
+     $                     [size(psi,1)*size(psi,2)])
           call writew(nuotot,nuo,1,k,ispin,
-     &                eo(1,ispin),psi(1,1,ispin),.true.)
+     &                eo(1,ispin),psi_real_1d,gamma=.true.,
+     $                non_coll=.false.,blocksize=BlockSize)
         endif
 
       enddo

=== modified file 'Src/diagk.F'
--- Src/diagk.F	2017-08-06 09:35:09 +0000
+++ Src/diagk.F	2019-08-15 23:47:25 +0000
@@ -101,6 +101,7 @@
       use writewave,     only : writew
       use m_fermid,      only : fermid, fermispin, stepf
       use m_spin,        only : spinor_dim, e_spin_dim
+      use iso_c_binding, only : c_loc, c_f_pointer
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -143,6 +144,7 @@
       real(dp) :: qp1, qp2, eqp1, eqp2
 
       real(dp), pointer :: lpsi(:,:)
+      real(dp), pointer :: psi_real_1d(:)
 
       logical, allocatable :: done_juo(:)
 C     ....................
@@ -347,8 +349,10 @@
                 ! This is useful if we are requesting WFS in a "bands" setting
                 call kludge_copy(nuotot,eo(1,ispin,ik),aux)
              endif
+             call c_f_pointer(c_loc(psi),psi_real_1d,[size(psi)])
              call writew(nuotot,nuo,ik,kpoint(1,ik),ispin,
-     .                 aux,psi,.false.)
+     .                 aux,psi_real_1d,gamma=.false.,non_coll=.false.,
+     $                 blocksize=BlockSize)
           endif
 
           if (getD) then

=== modified file 'Src/diagon.F'
--- Src/diagon.F	2018-11-02 09:03:25 +0000
+++ Src/diagon.F	2019-08-15 23:47:25 +0000
@@ -266,7 +266,7 @@
        if (gamma) then
         call diag2g( nuo, no, maxnh, maxnd, maxo, numh,
      .               listhptr, listh, numd, listdptr, listd,
-     .               H, S, getD, qtot, temp, e1, e2, eo, qo, 
+     .               H, S, getD, getPSI, qtot, temp, e1, e2, eo, qo, 
      .               Dnew, Enew, ef, Entropy,
      .               Haux, Saux, psi, aux,
      .               nuotot, occtol, iscf, neigwanted )
@@ -281,7 +281,7 @@
        else
         call diag2k( nuo, no, maxnh, maxnd, maxo, numh,
      .               listhptr, listh, numd, listdptr, listd,
-     .               H, S, getD, qtot, temp, e1, e2, xij,
+     .               H, S, getD, getPsi, qtot, temp, e1, e2, xij,
      .               indxuo, nk, kpoint, wk, eo, qo, Dnew,
      .               Enew, ef, Entropy, 
      .               Haux, Saux, psi, Haux, Saux, aux,
@@ -289,7 +289,7 @@
        endif
       elseif ( spin%SO ) then
         if (gamma) then
-          call diag3g( nuo, no, maxuo, maxnh, maxnd, maxo, numh,
+          call diag3g( nuo, no, maxnh, maxnd, maxo, numh,
      .                 listhptr, listh, numd, listdptr, listd,
      .                 H, S, getD, getPSI, qtot, temp, e1, e2, eo, qo,
      .                 Dnew, Enew, ef, Entropy, 

=== modified file 'Src/ioeig.f'
--- Src/ioeig.f	2018-05-08 11:36:55 +0000
+++ Src/ioeig.f	2019-08-15 23:47:25 +0000
@@ -19,10 +19,10 @@
 
       implicit          none
 
-      integer,  intent(in) :: no
-      integer,  intent(in) :: nspin
+      integer,  intent(in) :: no     ! no_u: number of orbitals in unit cell
+      integer,  intent(in) :: nspin  ! 'nspin_grid': 1, 2, or 4
       integer,  intent(in) :: nk
-      integer,  intent(in) :: maxo
+      integer,  intent(in) :: maxo   ! no_u again
       integer,  intent(in) :: nspinor
       integer,  intent(in) :: maxk
       real(dp), intent(in) :: ef
@@ -45,11 +45,17 @@
 
       write(iu,"(e17.9)") ef/eV
       if ( nspin > nspinor ) then
-        write(iu,"(tr1,i10,i2,tr1,i10)")   no*2, 1, nk
+        ! NC/SOC case: a single block of wavefunctions (without spin tag)
+        ! nspin (4) will be used here to signal NC/SOC to utilities such as 
+        ! Eig2DOS
+        write(iu,"(tr1,i10,i2,tr1,i10)")   no*2, nspin, nk
       else
         write(iu,"(tr1,i10,i2,tr1,i10)")   no, min(nspin,2), nk
       end if
       do ik = 1,nk
+        ! This statement will correctly print eo in the NC/SOC case,
+        ! as the eigenvalues take up two complete 'io' columns,
+        ! and nspinor = 2. 
         write(iu,"(i10,10(tr1,e17.9),/,(tr10,10(tr1,e17.9)))")
      .          ik, ((eo(io,is,ik)/eV,io=1,no),is=1,nspinor)
       enddo
@@ -83,7 +89,7 @@
             if ( is == 1 .and. nspinor > 1 ) then
                call cmlAddProperty(xf=mainXML, value="up", 
      .              dictRef="siesta:spin")
-            else if ( nspinor > 1 ) then
+            else if ( nspinor > 1) then
                call cmlAddProperty(xf=mainXML, value="down", 
      .              dictRef="siesta:spin")
             end if

=== modified file 'Src/m_spin.F90'
--- Src/m_spin.F90	2019-01-13 16:11:47 +0000
+++ Src/m_spin.F90	2019-08-15 23:47:25 +0000
@@ -355,6 +355,8 @@
        write(*,'(a)') repeat('#',60)
        write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#'
        write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#'
+       call message("WARNING","This spin-orbit implementation uses a local approximation.")
+       call message("WARNING","You are strongly advised to use the newer version.")
        write(*,'(a)') repeat('#',60)
     end if
 

=== modified file 'Src/print_spin.F90'
--- Src/print_spin.F90	2018-04-11 09:52:01 +0000
+++ Src/print_spin.F90	2019-08-15 23:47:25 +0000
@@ -2,10 +2,10 @@
   !
   ! Prints spin in output and CML files
   !
-  use m_spin,          only: nspin
+  use m_spin,          only: spin
   use atomlist,        only: no_l
   use sparse_matrices, only: listhptr, numh
-  use sparse_matrices, only: S, Dscf
+  use sparse_matrices, only: S, Dscf   ! Dscf could have 1, 2, 4, or 8 components
   use siesta_cml
   use parallel,        only: IOnode
   use precision,       only: dp
@@ -15,58 +15,73 @@
 
   implicit none
   
-  real(dp), intent(out)  :: qspin(4)
+  real(dp), intent(out)  :: qspin(spin%Grid)
 
   integer  :: ispin, io, j, ind
   real(dp) :: qaux
   real(dp) :: Stot        ! Total spin magnitude
   real(dp) :: Svec(3)     ! Total spin vector
 #ifdef MPI
-  real(dp) :: qtmp(4)
-#endif
-
-  if (nspin .ge. 2) then
-     do ispin = 1,nspin
-        qspin(ispin) = 0.0_dp
-        do io = 1,no_l
-           do j = 1,numh(io)
-              ind = listhptr(io)+j
-              qspin(ispin) = qspin(ispin) + Dscf(ind,ispin) * S(ind)
-           enddo
-        enddo
-     enddo
-
-#ifdef MPI
-     !       Global reduction of spin components
-     call globalize_sum(qspin(1:nspin),qtmp(1:nspin))
-     qspin(1:nspin) = qtmp(1:nspin)
-#endif
-
-     if (nspin .eq. 2) then
-
-        if (IOnode) then
-           Svec(1) = 0.0_dp
-           Svec(2) = 0.0_dp
-           Svec(3) = qspin(1) - qspin(2)
-           Stot = Svec(3)
-           write(6,'(5x,a,f10.5,2f10.1,f10.5)') 'spin moment: S , {S} = ', Stot, Svec
-        endif
-        if (cml_p) call cmlAddProperty(xf=mainXML,            &
-             value=qspin(1)-qspin(2), dictref='siesta:stot', &
-             units='siestaUnits:spin')
-
-     elseif (nspin .eq. 4) then
-
-        call spnvec( nspin, qspin, qaux, Stot, Svec )
-        if (IONode) then
-           write(6,'(5x,a,4f10.5)') 'spin moment: S , {S} = ', Stot, Svec
-           if (cml_p) then
-              call cmlAddProperty(xf=mainXML, value=Stot,  &
-                   dictref='siesta:stot', units='siestaUnits:spin')
-              call cmlAddProperty(xf=mainXML, value=Svec,  &
-                   dictref='siesta:svec', units='siestaUnits:spin')
-           endif !cml_p
-        endif
-     endif
+  real(dp) :: qtmp(spin%Grid)
+#endif
+
+  qspin(:) = 0.0_dp
+
+  if ( spin%Grid < 2 ) return
+
+  if ( spin%SO ) then
+     
+    do io = 1,no_l
+      do j = 1,numh(io)
+        ind = listhptr(io)+j
+        ! In the SOC case, hermitify Dscf
+        qspin(1:2) = qspin(1:2) + dscf(ind,1:2) * S(ind)
+        qspin(3) = qspin(3) + 0.5_dp*(dscf(ind,3)+dscf(ind,7)) * S(ind)
+        qspin(4) = qspin(4) + 0.5_dp*(dscf(ind,4)+dscf(ind,8)) * S(ind)
+      end do
+    end do
+
+  else
+     
+    do io = 1,no_l
+      do j = 1,numh(io)
+        ind = listhptr(io)+j
+        qspin(:) = qspin(:) + Dscf(ind,:) * S(ind)
+      end do
+    end do
+     
   endif
+#ifdef MPI
+  ! Global reduction of spin components
+  call globalize_sum(qspin(1:spin%Grid),qtmp(1:spin%Grid))
+  qspin(1:spin%Grid) = qtmp(1:spin%Grid)
+#endif
+
+  ! We are left with printing out to stdout
+  if ( .not. IONode ) return
+  
+  if ( spin%Grid == 2) then
+
+    Svec(1) = 0.0_dp
+    Svec(2) = 0.0_dp
+    Svec(3) = qspin(1) - qspin(2)
+    Stot = Svec(3)
+    write(6,'(5x,a,f10.5,2f10.1,f10.5)') 'spin moment: S , {S} = ', Stot, Svec
+    if (cml_p) call cmlAddProperty(xf=mainXML,            &
+        value=qspin(1)-qspin(2), dictref='siesta:stot', &
+        units='siestaUnits:spin')
+    
+  else if ( spin%Grid == 4 ) then
+
+    call spnvec( spin%Grid, qspin, qaux, Stot, Svec )
+    write(6,'(5x,a,4f10.5)') 'spin moment: S , {S} = ', Stot, Svec
+    if (cml_p) then
+      call cmlAddProperty(xf=mainXML, value=Stot,  &
+          dictref='siesta:stot', units='siestaUnits:spin')
+      call cmlAddProperty(xf=mainXML, value=Svec,  &
+          dictref='siesta:svec', units='siestaUnits:spin')
+    end if !cml_p
+
+  end if
+
 end subroutine print_spin

=== modified file 'Src/siesta_analysis.F'
--- Src/siesta_analysis.F	2018-06-25 11:33:42 +0000
+++ Src/siesta_analysis.F	2019-08-15 23:47:25 +0000
@@ -46,8 +46,7 @@
       use m_energies
       use m_steps, only: final
       use m_ntm
-      use m_spin,         only: nspin, spinor_dim, h_spin_dim
-      use m_spin,         only: SpOrb, NonCol, SPpol, NoMagn
+      use m_spin,         only: spin
       use m_dipol
       use m_eo
       use m_forces,          only: fa
@@ -68,15 +67,15 @@
 
       real(dp)          :: dummy_str(3,3)
       real(dp)          :: dummy_strl(3,3)
-      real(dp)          :: qspin(4)         ! Local
+      real(dp)          :: qspin(spin%Grid)         ! Local
 
-      real(dp)          :: polxyz(3,nspin)  ! Autom., small
-      real(dp)          :: polR(3,nspin)    ! Autom., small
+      real(dp)          :: polxyz(3,spin%Grid)  ! Autom., small
+      real(dp)          :: polR(3,spin%Grid)    ! Autom., small
       real(dp)          :: qaux
       real(dp), pointer :: ebk(:,:,:)       ! Band energies
 
       integer           :: j, ix, ind, ik, io, ispin
-      integer           :: wfs_band_min, wfs_band_max
+      integer           :: wfs_band_min, wfs_band_max, max_n_states
       real(dp)          :: g2max, current_ef
       type(filesOut_t)  :: filesOut  ! blank output file names
 
@@ -127,7 +126,7 @@
 
       if (fdf_get("Read-H-from-file",.false.)) then
          if (SIESTA_worker) then
-            call read_spmatrix(maxnh, no_l, h_spin_dim, numh,
+            call read_spmatrix(maxnh, no_l, spin%H, numh,
      .           listhptr, listh, H, found, userfile="H_IN")
             if (.not. found) call die("Could not find H_IN")
             current_ef = ef
@@ -137,7 +136,7 @@
 
 #ifdef SIESTA__PEXSI
       if (fdf_get("PEXSI.DOS",.false.)) then
-         call pexsi_dos(no_u, no_l, spinor_dim,
+         call pexsi_dos(no_u, no_l, spin%spinor,
      $        maxnh, numh, listhptr, listh, H, S, qtot, ef)
          
       endif
@@ -263,6 +262,17 @@
 !        latest DM, although this is probably too much).
 !        See the logic in siesta_forces.
 
+!     Setup the number of states depending on the used method
+!     For polarized calculations we use no_u and separate spin-channels.
+!     For NC/SO we have mixed spin-channels and separating makes no
+!     sense.
+      if ( spin%Grid == 4 ) then
+!       We are NC/SO
+        max_n_states = no_u * 2
+      else
+        max_n_states = no_u
+      end if
+
 !     Find and print wavefunctions at selected k-points
 !**   This uses H,S, and xa
       if (nwk.gt.0) then
@@ -270,7 +280,7 @@
         if (IONode) print "(a)",
      $              "Writing WFSX for selected k-points in "
      $                           // trim(wfs_filename)
-        call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, 
+        call wwave( no_s, spin, no_u, no_l, maxnh, 
      &              nwk,
      &              numh, listhptr, listh, H, S, Ef, xijo, indxuo,
      &              gamma_wavefunctions, nwk, wfk, no_u, occtol )
@@ -278,19 +288,20 @@
 
 
 !**   This uses H,S, and xa
-      if (write_coop) then
+      if ( write_coop ) then
         ! Output the wavefunctions for the kpoints in the SCF set
         ! Note that we allow both a band number and an energy range
         ! The user is responsible for using appropriate values.
         wfs_band_min = fdf_get("WFS.BandMin",1)
-        wfs_band_max = fdf_get("WFS.BandMax",no_u)
-        call setup_wfs_list(nkpnt,no_u,wfs_band_min,wfs_band_max,
+        wfs_band_max = fdf_get("WFS.BandMax",max_n_states)
+        call setup_wfs_list(nkpnt,max_n_states,
+     $                      wfs_band_min,wfs_band_max,
      $                      use_scf_weights=.true.,
      $                      use_energy_window=.true.)
          wfs_filename = trim(slabel)//".fullBZ.WFSX"
          if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " 
      $                           // trim(wfs_filename)
-         call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, 
+         call wwave( no_s, spin, no_u, no_l, maxnh, 
      .        nkpnt,
      .        numh, listhptr, listh, H, S, Ef, xijo, indxuo,
      .        gamma_SCF, nkpnt, kpoint, no_u, occtol)
@@ -299,82 +310,101 @@
 !     Compute bands
 !**   This uses H,S, and xa
       nullify( ebk )
-      call re_alloc( ebk, 1, no_u, 1, spinor_dim, 1, maxbk,
-     &               'ebk', 'siesta_analysis' )
-
-      if (nbk.gt.0) then
+      if ( spin%Grid == 4 ) then
+        call re_alloc( ebk, 1, no_u*2, 1, 1, 1, maxbk,
+     &      'ebk', 'siesta_analysis' )
+      else
+        call re_alloc( ebk, 1, no_u, 1, spin%spinor, 1, maxbk,
+     &      'ebk', 'siesta_analysis' )
+      end if
+      
+      if ( nbk > 0 ) then
         if (IONode) print "(a)", "Computing bands..."
         getPSI = fdf_get('WFS.Write.For.Bands', .false.)
         if (getPSI) then
-           wfs_filename = trim(slabel)//".bands.WFSX"
-         if (IONode) print "(a)", "Writing WFSX for bands in "
-     $                           // trim(wfs_filename)
-           wfs_band_min = fdf_get("WFS.BandMin",1)
-           wfs_band_max = fdf_get("WFS.BandMax",no_u)
-           call setup_wfs_list(nbk,no_u,wfs_band_min,wfs_band_max,
-     $          use_scf_weights=.false.,
-     $          use_energy_window=.false.)
-        endif
-        call bands( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, 
+          wfs_filename = trim(slabel)//".bands.WFSX"
+          if (IONode) print "(a)", "Writing WFSX for bands in "
+     $        // trim(wfs_filename)
+          wfs_band_min = fdf_get("WFS.BandMin",1)
+          wfs_band_max = fdf_get("WFS.BandMax",max_n_states)
+          call setup_wfs_list(nbk,max_n_states,
+     $        wfs_band_min,wfs_band_max,
+     $        use_scf_weights=.false.,
+     $        use_energy_window=.false.)
+        end if
+        call bands( no_s, spin, no_u, no_l, maxnh, 
      .              maxbk,
      .              numh, listhptr, listh, H, S, Ef, xijo, indxuo,
-     .              .true., nbk, bk, ebk, occtol, getPSI )
-        if (IOnode) then
+     .      .true., nbk, bk, ebk, occtol, getPSI )
+
+        if ( IOnode ) then
           if ( writbk ) then
-            write(6,'(/,a,/,a4,a12)')
-     &       'siesta: Band k vectors (Bohr**-1):', 'ik', 'k'
+            write(6,'(/,a,/,a4,tr1,a12)')
+     &          'siesta: Band k vectors (Bohr**-1):', 'ik', 'k'
             do ik = 1,nbk
-              write(6,'(i4,3f12.6)') ik, (bk(ix,ik),ix=1,3)
-            enddo
-          endif
+              write(6,'(i4,3(tr1,f12.6))') ik, (bk(ix,ik),ix=1,3)
+            end do
+          end if
         
           if ( writb ) then
-            write(6,'(/,a,/,a4,a3,a7)')
-     &       'siesta: Band energies (eV):', 'ik', 'is', 'eps'
-            do ispin = 1, spinor_dim
+            if ( spin%Grid == 4 ) then
+              write(6,'(/,a,/,a4,tr1,a9)')
+     &            'siesta: Band energies (eV):', 'ik', 'eps'
               do ik = 1,nbk
-                write(6,'(i4,i3,10f7.2)')
-     &            ik, ispin, (ebk(io,ispin,ik)/eV,io=1,min(10,no_u))
-                if (no_u.gt.10) write(6,'(7x,10f7.2)')
-     &              (ebk(io,ispin,ik)/eV,io=11,no_u)
+                write(6,'(i4,10(tr1,f9.4))')
+     &              ik, (ebk(io,1,ik)/eV,io=1,min(10,2*no_u))
+                if ( 2*no_u > 10 ) write(6,'(4x,10(tr1,f9.4))')
+     &              (ebk(io,1,ik)/eV,io=11,no_u*2)
+              end do
+
+            else
+              write(6,'(/,a,/,a4,a3,tr1,a9)')
+     &            'siesta: Band energies (eV):', 'ik', 'is', 'eps'
+              do ispin = 1, spin%spinor
+                do ik = 1,nbk
+                  write(6,'(i4,i3,10(tr1,f9.4))')
+     &                ik, ispin, (ebk(io,ispin,ik)/eV,io=1,min(10,no_u))
+                  if ( no_u > 10 ) write(6,'(7x,10(tr1,f9.4))')
+     &                (ebk(io,ispin,ik)/eV,io=11,no_u)
+                enddo
               enddo
-            enddo
+            end if
           endif
+          
         endif
       endif
 
 !     Print eigenvalues
-      if (IOnode .and. writeig) then
-        if ((isolve.eq.SOLVE_DIAGON .or.
-     &       ((isolve.eq.SOLVE_MINIM) .and. minim_calc_eigenvalues))
-     &      .and. no_l.lt.1000) then
-          if ( h_spin_dim <= 2 ) then
-            write(6,'(/,a,/,a4,a3,a7)')
-     &       'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps'
-            do ik = 1,nkpnt
-              do ispin = 1,spinor_dim
-                write(6,'(i4,i3,10f7.2)')
+      if ( IOnode .and. writeig .and. no_l < 1000 .and. 
+     &    (isolve.eq.SOLVE_DIAGON .or.
+     &    (isolve.eq.SOLVE_MINIM .and. minim_calc_eigenvalues)) ) then
+
+        if ( spin%Grid == 4 ) then
+          write(6,'(/,a)') 'siesta: Eigenvalues (eV):'
+          do ik = 1,nkpnt
+            write(6,'(a,i6)') 'ik =', ik
+            write(6,'(10(tr1,f9.4))') (eo(io,1,ik)/eV,io=1,2*neigwanted)
+          end do
+
+        else
+          write(6,'(/,a,/,a4,a3,tr1,a9)')
+     &        'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps'
+          do ik = 1,nkpnt
+            do ispin = 1, spin%spinor
+              write(6,'(i4,i3,10(tr1,f9.4))')
      &            ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted))
-                if (no_u.gt.10) write(6,'(7x,10f7.2)')
+              if (no_u.gt.10) write(6,'(7x,10(tr1,f9.4))')
      &            (eo(io,ispin,ik)/eV,io=11,neigwanted)
-              enddo
-            enddo
-          else
-            write(6,'(/,a)') 'siesta: Eigenvalues (eV):'
-            do ik = 1,nkpnt
-              write(6,'(a,i6)') 'ik =', ik
-              write(6,'(10f7.2)')
-     &          ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2)
-            enddo
-          endif
-          write(6,'(a,f15.6,a)') 'siesta: Fermi energy =', ef/eV, ' eV'
-        endif
+            end do
+          end do
+        end if
+        write(6,'(a,f15.6,a)') 'siesta: Fermi energy =', ef/eV, ' eV'
       endif
 
       if (((isolve.eq.SOLVE_DIAGON).or.
      &     ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues))
      &     .and.IOnode)
-     &     call ioeig(eo,ef,neigwanted,nspin,nkpnt,no_u,spinor_dim,
+     &     call ioeig(eo,ef,neigwanted,spin%H,nkpnt,no_u,spin%spinor,
      &     nkpnt,kpoint, kweight)
 
 
@@ -430,7 +460,7 @@
 !     Calculation of the bulk polarization using the Berry phase
 !     formulas by King-Smith and Vanderbilt
       if (nkpol.gt.0 .and. .not.bornz) then
-        if (NonCol .or. SpOrb) then
+        if ( spin%NCol .or. spin%SO ) then
           if (IOnode) then
             write(6,'(/a)')
      .       'siesta_analysis: bulk polarization implemented only for'
@@ -439,7 +469,7 @@
           endif
         else
          call KSV_pol(na_u, na_s, xa_last, rmaxo, scell_last, 
-     &               ucell_last,no_u, no_l, no_s, nspin, qspin, 
+     &               ucell_last,no_u, no_l, no_s, spin%Grid, qspin, 
      &               maxnh, nkpol, numh, listhptr, listh, 
      &               H, S, xijo, indxuo, isa, iphorb, 
      &               iaorb, lasto, shape,
@@ -449,7 +479,7 @@
 
 !     Calculation of the optical conductivity
       call optical(na_u, na_s, xa_last, scell_last, ucell_last,
-     &             no_u, no_l, no_s, nspin, qspin,
+     &             no_u, no_l, no_s, spin%Grid, qspin,
      &             maxnh, numh, listhptr, listh, H, S, xijo,
      $             indxuo, ebk, ef, temp,
      &             isa, iphorb, iphKB, lasto, lastkb, shape )
@@ -479,7 +509,7 @@
         g2max = g2cut
         dummy_str  = 0.0
         dummy_strl = 0.0
-        call dhscf( nspin, no_s, iaorb, iphorb, no_l,
+        call dhscf( spin%Grid, no_s, iaorb, iphorb, no_l,
      .              no_u, na_u, na_s, isa, xa_last, indxua, 
      &              ntm, 0, 0, 0, filesOut, 
      &              maxnh, numh, listhptr, listh, Dscf, Datm,

=== modified file 'Src/writewave.F'
--- Src/writewave.F	2018-10-17 13:04:40 +0000
+++ Src/writewave.F	2019-08-15 23:47:25 +0000
@@ -40,15 +40,23 @@
       USE alloc, only: re_alloc
       USE sys, only: die
       USE atomlist, only: no_u
+      USE m_spin, only: spin
 
       implicit none
 
+      integer :: max_n_states
+      
       ! Find number of k-points for wavefunction printout
 
       nullify(wfk)
 
       nwk = 0
-      call initwave( no_u, nwk, wfk )
+      if ( spin%Grid == 4 ) then
+        max_n_states = 2 * no_u
+      else
+        max_n_states = no_u
+      end if
+      call initwave( max_n_states, nwk, wfk )
 
       if (nwk .eq. 0) then
          gamma_wavefunctions = .true.
@@ -96,7 +104,7 @@
          call die("WFS.BandMin < 1")
       endif
       if (wfs_band_max > norb) then
-         call die("WFS.BandMax > number of orbitals")
+         call die("WFS.BandMax > maximum number of states")
       endif
       if (wfs_band_max < wfs_band_min) then
          call message("WARNING","WFS.BandMax < WFS.BandMin." //
@@ -126,7 +134,7 @@
 C Based on initband routine by J.Soler
 C Written by P. Ordejon, June 2003
 C **************************** INPUT **********************************
-C integer norb           : Number of orbitals
+C integer norb           : Number of orbitals (actually max number of bands)
 C *************************** OUTPUT **********************************
 C integer nk             : Number k points to compute wavefunctions
 C real*8  kpoint(3,maxk) : k point vectors
@@ -383,7 +391,7 @@
 
       end subroutine initwave
 
-      subroutine wwave( no, nspin, maxspn, maxo, maxuo, maxnh, 
+      subroutine wwave( no, spin, maxo, maxuo, maxnh, 
      .                  maxk,
      .                  numh, listhptr, listh, H, S, ef, xij, indxuo,
      .                  gamma, nk, kpoint, nuotot, occtol)
@@ -391,10 +399,10 @@
 C Finds wavefunctions at selected k-points.
 C Written by P. Ordejon, June 2003
 C from routine 'bands' written by J.M.Soler
+C Changed to use tSpin, N. Papior, August 2019
 C **************************** INPUT **********************************
 C integer no                  : Number of basis orbitals
-C integer nspin  = h_spin_dim : Number of spin components of H, D
-C integer maxspn = spinor_dim : Second dimension of ek
+C tSpin spin                  : Contains spin information
 C integer maxo                : First dimension of ek
 C integer maxuo               : Second dimension of H and S
 C integer maxnh               : Maximum number of orbitals interacting  
@@ -406,7 +414,7 @@
 C                               hamiltonian matrix
 C integer listh(maxlh)        : Nonzero hamiltonian-matrix element  
 C                               column indexes for each matrix row
-C real*8  H(maxnh,nspin)      : Hamiltonian in sparse form
+C real*8  H(maxnh,spin%H)     : Hamiltonian in sparse form
 C real*8  S(maxnh)            : Overlap in sparse form
 C real*8  ef                  : Fermi energy
 C real*8  xij(3,maxnh)        : Vectors between orbital centers (sparse)
@@ -438,7 +446,7 @@
       use atmfuncs,     only : symfio, cnfigfio, labelfis, nofis
       use atomlist,     only : iaorb, iphorb
       use siesta_geom,  only : isa
-      use m_spin,       only : NoMagn, SPpol, NonCol, SpOrb
+      use t_spin, only: tSpin
       use units, only : eV
 
 #ifdef MPI
@@ -449,12 +457,12 @@
 
       implicit          none
 
+      type(tSpin), intent(in) :: spin
       logical, intent(in) :: Gamma
       integer           maxk, maxnh, maxo, maxuo, nk, no, 
-     .                  h_spin_dim, spinor_dim, nspin, maxspn,
      .                  nuotot, indxuo(no), listh(maxnh), numh(*), 
      .                  listhptr(*)
-      real(dp)          ef, H(:,:), kpoint(3,maxk), 
+      real(dp)          ef, H(maxnh,spin%H), kpoint(3,maxk), 
      .                  S(maxnh), xij(3,maxnh), occtol
 
       external          io_assign, io_close, memory
@@ -480,9 +488,7 @@
       data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/
 
       logical :: SaveParallelOverK
-
-      h_spin_dim=size(H,dim=2)
-
+      
 
 C Get local number of orbitals
 #ifdef MPI
@@ -505,26 +511,17 @@
       endif
 
 C Check spin
-      if (h_spin_dim .gt. 2) then
-        if (Node.eq.0) then
-          write(6,'(/,a,/,a)')
-     .       'writewave: WARNING: wavefunctions printed is only '
-          write(6,'(/,a,/,a)')
-     .       '           implemented for nspin = 1 or 2'
-        endif
-        goto 999
-      endif
 
 C Allocate local arrays - only aux is relevant here
-      if ( h_spin_dim >= 4 ) then
+      if ( spin%Grid == 4 ) then
          nhs = 2 * (2*nuotot) * (2*nuo)
       else
          nhs = 2 * nuotot * nuo
       endif
       call allocDenseMatrix(nhs, nhs, nhs) 
 
-      allocate(ek(nuotot,maxspn,nk))
-      call memory('A','D',maxspn*nk*nuotot,'writewave')
+      allocate(ek(nuotot,spin%spinor,nk))
+      call memory('A','D',nuotot*spin%spinor*nk,'writewave')
       naux = 2*nuotot*5
       allocate(aux(naux))
       call memory('A','D',naux,'writewave')
@@ -543,12 +540,12 @@
           write(6,'(a)') 'writewave: Wave Functions Coefficients'
           write(6,*)
           write(6,'(a26,2x,i6)') 'Number of k-points = ', nk
-          write(6,'(a26,2x,i6)') 'Number of Spins = ', maxspn
+          write(6,'(a26,2x,i6)') 'Number of Spins = ', spin%Grid
           write(6,'(a26,2x,i6)') 'Number of basis orbs = ',nuotot
           write(6,*)
         endif
         write(iu) nk, gamma
-        write(iu) maxspn
+        write(iu) spin%Grid   ! This will be 1, 2, or 4
         write(iu) nuotot
         write(iu) (iaorb(j),labelfis(isa(iaorb(j))),
      .            iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)),
@@ -566,9 +563,9 @@
 
 C Call appropriate diagonalization routine
 
-      if (NoMagn .or. SPpol) then
+      if ( spin%Grid <= 2 ) then
        if (gamma) then
-         call diagg( h_spin_dim, nuo, maxuo, maxnh, maxnh, 
+         call diagg( spin%H, nuo, maxuo, maxnh, maxnh, 
      .               maxo, numh, listhptr, listh, numh, listhptr, 
      .               listh, H, S, getD, getPSI,
      .               fixspin, qtot, qs, temp,
@@ -588,7 +585,7 @@
              call diag_init()
           end if
 
-         call diagk( h_spin_dim, nuo, no, maxspn, maxnh, maxnh,
+         call diagk( spin%H, nuo, no, spin%spinor, maxnh, maxnh,
      .               maxo, numh, listhptr, listh, numh, listhptr, 
      .               listh, H, S, getD, getPSI,
      .               fixspin, qtot, qs, temp,
@@ -602,16 +599,16 @@
          
        endif
 
-      elseif (NonCol) then
+      elseif ( spin%NCol) then
         if (gamma) then
-          call diag2g( nuo, no, maxuo, maxnh, maxnh, maxo, numh,
+          call diag2g( nuo, no, maxnh, maxnh, maxo, numh,
      .                 listhptr, listh, numh, listhptr, listh,
      .                 H, S, getD, getPSI, qtot, temp, e1, e2, ek, qk,
      .                 Dnew, Enew, ef, Entropy,
      .                 Haux, Saux, psi, aux,
      .                 nuotot, occtol, 1, nuotot )
         else
-          call diag2k( nuo, no, maxuo, maxnh, maxnh, maxo, numh,
+          call diag2k( nuo, no, maxnh, maxnh, maxo, numh,
      .                 listhptr, listh, numh, listhptr, listh,
      .                 H, S, getD, getPSI, qtot, temp, e1, e2, xij,
      .                 indxuo, nk, kpoint, wk, ek, qk, Dnew,
@@ -619,18 +616,18 @@
      .                 Haux, Saux, psi, Haux, Saux, aux,
      .                 nuotot, occtol, 1, nuotot )
         endif
-      elseif (SpOrb) then
+      elseif ( spin%SO ) then
         if (gamma) then
           call diag3g( nuo, no, maxnh, maxnh, maxo, numh,
      .                 listhptr, listh, numh, listhptr, listh,
-     .                 H, S, getD, qtot, temp, e1, e2, ek, qk,
+     .                 H, S, getD, getPSI, qtot, temp, e1, e2, ek, qk,
      .                 Dnew, Enew, ef, Entropy,
      .                 Haux, Saux, psi, aux,
      .                 nuotot, occtol, 1, nuotot )
         else
-          call diag3k( nuo, no, maxuo, maxnh, maxnh, maxo, numh,
+          call diag3k( nuo, no, maxnh, maxnh, maxo, numh,
      .                 listhptr, listh, numh, listhptr, listh,
-     .                 H, S, getD, qtot, temp, e1, e2, xij,
+     .                 H, S, getD, getPsi, qtot, temp, e1, e2, xij,
      .                 indxuo, nk, kpoint, wk, ek, qk, Dnew,
      .                 Enew, ef, Entropy,
      .                 Haux, Saux, psi, Haux, Saux, aux,
@@ -653,15 +650,16 @@
       end subroutine wwave
 
 
-      subroutine writew(nuotot,nuo,ik,k,ispin,eo,psi,gamma)
+      subroutine writew(nuotot,nuo,ik,k,ispin,eo,psi,
+     $                  gamma,non_coll,blocksize)
 
       use precision
       use sys
       use parallel,     only : Node, Nodes
+      use parallel,     only : Module_Blocksize=>BlockSize
       use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb
       use units,        only : eV
       use kpoint_grid,  only : kweight
-
 #ifdef MPI
       use mpi_siesta
 #endif
@@ -673,16 +671,17 @@
 #endif
 
       integer, intent(in)  ::  nuotot, nuo, ispin, ik
-      real(dp), intent(in) ::  eo(*), psi(*), k(3)
+      logical, intent(in)  ::  non_coll, gamma
+      real(dp), intent(in) ::  eo(*), k(3)
+      real(dp), intent(in) ::  psi(:)
+      integer, intent(in)  ::  blocksize
 
-      logical gamma
 
 C  Internal variables .............................................
       integer  BNode, iie, iw, indwf, j, ind, iu
-
+      integer  :: blocksize_saved
       integer number_of_wfns
       integer, allocatable  :: ind_wfn(:)
-
       real(dp)  :: kpoint_weight
       real(SP), dimension(:,:), allocatable :: aux   !! NOTE SP
 
@@ -692,12 +691,17 @@
 
 C Allocate auxiliary arrays
 
-      if (gamma) then
-         allocate(aux(1,nuotot))
-         call memory('A','D',nuotot,'writewave')
+      if (non_coll) then
+         allocate(aux(4,nuotot))
+         call memory('A','D',4*nuotot,'writewave')
       else
-         allocate(aux(2,nuotot))
-         call memory('A','D',2*nuotot,'writewave')
+         if (gamma) then
+            allocate(aux(1,nuotot))
+            call memory('A','D',nuotot,'writewave')
+         else
+            allocate(aux(2,nuotot))
+            call memory('A','D',2*nuotot,'writewave')
+         endif
       endif
 
 C Find file name, and open for Node 0
@@ -733,7 +737,11 @@
         if (wwf) then
           write(6,*)
           write(6,'(a22,2x,i6,2x,3f10.6)') 'k-point = ',ik, k(1:3)
-          write(6,'(a22,2x,i6)') 'Spin component = ',ispin
+          if (non_coll) then
+             write(6,'(a22,2x,i6)') 'Spin component (non-collinear)= ',0
+          else
+             write(6,'(a22,2x,i6)') 'Spin component = ',ispin
+          endif
           write(6,'(a22,2x,i6)') 'Num. wavefunctions = ',nwflist(ik)
           write(6,'(a)') 'Use readwfsx utility to print '
      $                   // "wavefunction coefficients from WFSX file"
@@ -748,14 +756,26 @@
         write(iu) nwflist(ik)
       endif
 
-C Loop over wavefunctions that should be printed
-
+      ! Loop over wavefunctions that should be stored
+
+      ! The effective blocksize to use is passed as an argument.
+      ! Module_blocksize is the variable in the 'parallel' module that
+      ! holds the value that all the helper functions (WhichNodeOrb,
+      ! GetNodeOrb, etc) see.  Hence, we must temporarily set
+      ! Module_blocksize to the passed blocksize.
+
+      ! Examples: non-collinear calculations need a wf blocksize double
+      ! the 'orbital' one
+
+      blocksize_saved = Module_blocksize
+      Module_blocksize = blocksize
+      
       if (Node .eq. 0 .and. debug) then
          print *, " -*- Will print ", nwflist(ik), " wfns."
          print *, " -*- ", iwf(ik,1:nwflist(ik))
       endif
       do iw = 1,nwflist(ik)
-        indwf = iwf(ik,iw)
+         indwf = iwf(ik,iw)
 
         ! Determine which node handles this wavefunction
         ! Note that the distribution is block cyclic,
@@ -770,30 +790,44 @@
 
         if (Node.eq.BNode) then
 
-C Determine the index of the wavefunction in the local node
-
+          ! Determine the index of the wavefunction in the local node
           call GlobalToLocalOrb( indwf, BNode, Nodes, iie)
 
-C Save wavefunction in aux array
-
-C psi has different structure in diagk and diagg, so the indexing
-C must be handled differently
-
-          if (gamma) then
-            do j = 1,nuotot
-              ind = j + (iie-1)*nuotot 
-              aux(1,j) = real(psi(ind),kind=sp)
-            enddo
-          else
-            do j = 1,nuotot
-              ind = 1+(j-1)*2+(iie-1)*2*nuotot
-              aux(1,j) = real(psi(ind),kind=sp)
-              aux(2,j) = real(psi(ind+1),kind=sp)
-            enddo
-          endif
-
-        endif
-
+          ! Save wavefunction in aux array
+
+          ! Despite being passed as a one-dimensional array, psi has
+          ! different underlying structures for different cases, so the
+          ! indexing must be handled differently
+
+          if (.not. non_coll) then
+             if (gamma) then
+                ! Real functions
+                do j = 1,nuotot
+                   ind = j + (iie-1)*nuotot 
+                   aux(1,j) = real(psi(ind),kind=sp)
+                enddo
+             else
+                ! Complex functions: two reals per orbital coefficient
+                do j = 1,nuotot
+                   ind = 1+(j-1)*2+(iie-1)*2*nuotot
+                   aux(1,j) = real(psi(ind),kind=sp)
+                   aux(2,j) = real(psi(ind+1),kind=sp)
+                enddo
+             endif
+          else                  ! non-collinear case, including SOC
+             ! Each 'orbital' coefficient is actually four reals: complex up/down
+             ! (spinor)
+             do j = 1,nuotot
+                ind = 1 + (j-1)*4 + (iie-1)*4*nuotot 
+                aux(1,j) = real(psi(ind),kind=sp)
+                aux(2,j) = real(psi(ind+1),kind=sp)
+                aux(3,j) = real(psi(ind+2),kind=sp)
+                aux(4,j) = real(psi(ind+3),kind=sp)
+             enddo
+          endif  !  non-coll or not
+
+       endif          ! Node == BNode
+       
 #ifdef MPI
 C Pass the wf to the master node
         if (BNode.ne.0) then
@@ -815,19 +849,22 @@
 C eigenvector is now stored in aux in Node 0, and can be printed
 
         if (Node .eq. 0) then
-          write(iu) indwf
-          write(iu) eo(indwf)/eV
-          write(iu) (aux(1:,j), j=1,nuotot)
-       endif
+           write(iu) indwf
+           write(iu) eo(indwf)/eV
+           write(iu) (aux(1:,j), j=1,nuotot)
+        endif
 
       enddo
-
+      
 C Close output file
 
       if (Node .eq. 0) then
         call io_close(iu)
       endif
 
+      ! Restore blocksize value in module
+      Module_blocksize = blocksize_saved
+
 C Deallocate auxiliary arrays
 
       call memory('D','D',size(aux),'writewave')

=== added file 'Tests/Pseudos/Bi.psf'
--- Tests/Pseudos/Bi.psf	1970-01-01 00:00:00 +0000
+++ Tests/Pseudos/Bi.psf	2019-08-15 23:47:25 +0000
@@ -0,0 +1,3061 @@
+ Bi pb rel pcec
+ ATM3.3    12-FEB-13 Troullier-Martins                       
+ 6s 2.00r r= 1.98/6p 3.00r r= 1.98/5d10.00r r= 1.48/5f 0.00r r= 2.47/  
+   4  3 1216  0.298644840562E-04  0.125000000000E-01   15.0000000000    
+ Radial grid follows
+  0.375648965487E-06  0.756023013283E-06  0.114118157761E-05  0.153118484027E-05
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=== added file 'Tests/Pseudos/Se.psf'
--- Tests/Pseudos/Se.psf	1970-01-01 00:00:00 +0000
+++ Tests/Pseudos/Se.psf	2019-08-15 23:47:25 +0000
@@ -0,0 +1,2891 @@
+ Se pb rel pcec
+ ATM3.3    12-FEB-13 Troullier-Martins                       
+ 4s 2.00r r= 1.49/4p 4.00r r= 1.99/3d10.00r r= 0.80/4f 0.00r r= 2.49/  
+   4  3 1145  0.729044757843E-04  0.125000000000E-01   16.0000000000    
+ Radial grid follows
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