Commit 16647190 authored by Nick R. Papior's avatar Nick R. Papior
Browse files

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.
parent 5c1219f8
......@@ -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.
......
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......@@ -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
......
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