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trying to describe ODFT usage better

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Edoardo Apra 2001-12-31 18:58:29 +00:00
parent 2cdfdd1ac1
commit 7082b0eacc
1 changed files with 6 additions and 7 deletions
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doc/user/dft.tex
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@ -1,5 +1,5 @@
%
% $Id: dft.tex,v 1.54 2001-12-06 02:01:56 edo Exp $
% $Id: dft.tex,v 1.55 2001-12-31 18:58:29 edo Exp $
%
\label{sec:dft}
@ -102,7 +102,7 @@ the DFT module are:
DECOMP
DFT||ODFT
ODFT
DIRECT
INCORE
ITERATIONS <integer iterations default 30>
@ -1224,9 +1224,9 @@ are computed ``on-the-fly''.
\fussy
\section{DFT, ODFT and MULT --- Open shell systems}
\section{ODFT and MULT --- Open shell systems}
\begin{verbatim}
DFT||ODFT
ODFT
MULT <integer mult default 1>
\end{verbatim}
@ -1241,9 +1241,8 @@ When the keyword \verb+MULT+ is specified, the user can define the integer
variable \verb+mult+, where \verb+mult+ is equal to the number of alpha
electrons minus beta electrons, plus 1.
The keywords \verb+DFT||ODFT+ were originally intended to specify
closed or open shell and are really unnecessary except in the context
of forcing a closed-shell system to be computed as an open shell
The keyword \verb+ODFT+ is unnecessary except in the context
of forcing a singlet system to be computed as an open shell
system (i.e., using a spin-unrestricted wavefunction).
\section{SIC --- Self-Interaction Correction}