Updated compatibility notes, MixH -> default

- Updated compatibility notes for specifics regarding the 4.1
  release

- Made MixHamiltonian the default mixing option.

- Updated documentation for siesta by moving a couple of the
  basic entries to the new format.

Docs/compatibility.tex

@@ -5,8 +5,9 @@
 \newcommand\siesta{\textsc{SIESTA}}
 \newcommand\tsiesta{\textsc{TranSIESTA}}
 
-\newcommand{\opt}[1]{{\bf #1}}
-\newcommand{\code}[1]{{\tt #1}}
+\newcommand{\fdf}[1]{\textbf{#1}}
+\newcommand{\opt}[1]{\textbf{#1}}
+\newcommand{\code}[1]{\texttt{#1}}
 
 \title{Compatibility issues across versions}
 \author{\siesta}
@@ -23,10 +24,26 @@ This list describes the compatibility issues when using different versions of \s
   \setlength\itemsep{1pt}
   \setlength\topsep{1pt}
 
-  \item[4.1] Since 4.1 \tsiesta\ has been fully redeveloped. The entire algorithm has been
-  revised and substantial improvements on performance and numerical precision has been
-  achieved. One cannot compare, directly, the results although the transmissions should
-  be equivalent.
+  \item[4.1]%
+  \begin{itemize}
+    \item %
+    \tsiesta\ has been fully redeveloped. The entire algorithm has been revised and
+    substantial improvements on performance and numerical precision has been achieved. One
+    cannot compare, directly, the results although the transmissions should be (roughly)
+    equivalent.
+
+    \item %
+    \fdf{DM.MixSCF1} is now defaulted to \fdf{true}.
+
+    \item %
+    Nearly all flags regarding the mixing options have changed name. However, the old
+    flags are still read (and used). In future versions they may be fully removed.
+
+    \item \fdf{NumberOfSpecies} and \fdf{NumberOfAtoms} are now defaulted to \# of lines
+    in their respective blocks. If they are specified, however, they will be honoured.
+
+  \end{itemize}
+  
 
   \item[0 --- 4.0-b2] The following compatibility issues should be remarked when
   comparing with any later version of \siesta.

Src/read_options.F90

@@ -53,8 +53,6 @@ subroutine read_options( na, ns, nspin )
   real(dp), parameter :: g2cut_default = 100.e0_dp
   real(dp), parameter :: temp_default  = 1.900e-3_dp 
 
-  logical, parameter  :: mixH_def = .false.
-
   integer,  parameter :: maxsav_default = 0
   integer,  parameter :: nscf_default = 50
   integer,  parameter :: ncgmax_default = 1000
@@ -354,7 +352,8 @@ subroutine read_options( na, ns, nspin )
   call fdf_deprecated('MixHamiltonian','SCF.Mix')
   call fdf_deprecated('MixCharge','SCF.Mix')
 
-  mixH = fdf_get('TS.MixH',mixH_def) ! Catch old-style keyword (prefer new key)
+  ! Note, since 4.1 mixing the Hamiltonian is the default option!
+  mixH = fdf_get('TS.MixH',.true.) ! Catch old-style keyword (prefer new key)
   mixH = fdf_get('MixHamiltonian',mixH)
   mix_charge = fdf_get('MixCharge',.false.)
 
@@ -373,10 +372,12 @@ subroutine read_options( na, ns, nspin )
      mixH = .false.
   else if ( leqi(ctmp, 'Hamiltonian') &
        .or. leqi(ctmp, 'H') ) then
+     mix_charge = .false.
      mixH = .true.
   else if ( leqi(ctmp, 'density') &
        .or. leqi(ctmp, 'density-matrix') &
        .or. leqi(ctmp, 'DM') ) then
+     mix_charge = .false.
      mixH = .false.
   end if
   

version.info

-trunk-546
+trunk-547