Merge lp:~nickpapior/siesta/4.0-io-precision into lp:siesta/4.0

[Nick Papior]

Enabled large precision outputs in EIG, KP and PDOS files

This should accommodate larger k-point sampling and make EIG
files have a qualitatively better precision.

Increased precision

[Alberto Garcia (albertog)]

OK.

review: Approve

=== modified file 'Src/ioeig.f'
--- Src/ioeig.f	2017-10-04 09:48:27 +0000
+++ Src/ioeig.f	2018-05-07 07:48:58 +0000
@@ -45,14 +45,14 @@
       call io_assign( iu )
       open( iu, file=fname, form='formatted', status='unknown' )      
 
-      write(iu,"(f14.4)") ef/eV
+      write(iu,"(e17.9)") ef/eV
       if ( ns > 2 ) then
-         write(iu,"(3i6)")   no*2, 1, nk
+        write(iu,"(tr1,i10,i2,tr1,i10)")   no*2, 1, nk
       else
-         write(iu,"(3i6)")   no, min(ns,2), nk
+        write(iu,"(tr1,i10,i2,tr1,i10)")   no, min(ns,2), nk
       end if
       do ik = 1,nk
-        write(iu,"(i5,10f12.5,/,(5x,10f12.5))")
+        write(iu,"(i10,10(tr1,e17.9),/,(tr10,10(tr1,e17.9)))")
      .          ik, ((eo(io,is,ik)/eV,io=1,no),is=1,nspin)
       enddo
 

=== modified file 'Src/iokp.f'
--- Src/iokp.f	2017-10-04 09:48:27 +0000
+++ Src/iokp.f	2018-05-07 07:48:58 +0000
@@ -18,26 +18,27 @@
       use files,     only : slabel, label_length
       use precision, only : dp
 
-      implicit          none
+      implicit none
 
-      integer                       :: nk
-      real(dp)                      :: points(3,*), weight(*)
-      external          io_assign, io_close
+      integer, intent(in) :: nk
+      real(dp), intent(in) :: points(3,nk), weight(nk)
+      external :: io_assign, io_close
 
 c Internal 
       character(len=label_length+3) :: fname
-      integer                       :: ik, iu, ix
-c -------------------------------------------------------------------
+      integer :: ik, iu
 
       fname = trim(slabel) // '.KP'
 
       call io_assign( iu )
       open( iu, file=fname, form='formatted', status='unknown' )      
 
-      write(iu,'(i6)') nk
-      write(iu,'(i6,3f12.6,3x,f12.6)')
-     .     (ik, (points(ix,ik),ix=1,3), weight(ik), ik=1,nk)
-
+      write(iu,'(i10)') nk
+      do ik = 1, nk
+        write(iu,'(i10,3(tr1,e13.6),tr3,e12.6)')
+     &      ik, points(:,ik), weight(ik)
+      end do
+      
       call io_close( iu )
 
       return

=== modified file 'Src/pdos.F'
--- Src/pdos.F	2018-02-01 10:42:36 +0000
+++ Src/pdos.F	2018-05-07 07:48:58 +0000
@@ -227,7 +227,7 @@
         call xml_AddAttribute(xf,"units","eV")
         call xml_AddCharacters(xf,Ef / eV)
         call xml_EndElement(xf,"fermi_energy")
-        write(iunit2,'(a,f20.5,a)') '<fermi_energy units="eV">',
+        write(iunit2,'(a,e17.9,a)') '<fermi_energy units="eV">',
      &       Ef / eV, '</fermi_energy>'
 
         ! Write sampled energies
@@ -240,7 +240,7 @@
         do ihist = 1,nhist
            ENER = E1 + (ihist-1) * delta
            tmp(ihist) = ener/eV
-           write(iunit2,'(f20.5)') tmp(ihist)
+           write(iunit2,'(e17.9)') tmp(ihist)
         enddo
         write(iunit2,'(a)') '</energy_values>'
 
@@ -283,14 +283,14 @@
           if (nspin.eq.1) then
              do ihist = 1, nhist
                 tmp(ihist) = dpr(ihist,i,1) * eV
-                write(iunit2,'(f10.5)') tmp(ihist)
+                write(iunit2,'(e17.9)') tmp(ihist)
              end do
              call xml_AddCharacters(xf,tmp(1:nhist))
           elseif (nspin .eq. 2) then
              do ihist = 1, nhist
                 tmp(ihist*2-1) = dpr(ihist,i,1) * eV
                 tmp(ihist*2) = dpr(ihist,i,2) * eV
-                write(iunit2,'(2f10.5)') tmp(ihist*2-1:ihist*2)
+                write(iunit2,'(2(tr1,e17.9))') tmp(ihist*2-1:ihist*2)
              end do
              call xml_AddCharacters(xf,tmp(1:2*nhist))
           endif

=== modified file 'version.info'
--- version.info	2018-04-26 13:04:08 +0000
+++ version.info	2018-05-07 07:48:58 +0000
@@ -1,1 +1,1 @@
-siesta-4.0--574
+siesta-4.0--574--io-1