[CPMD-list] Clearification in the manual

[Axel Kohlmeyer]

On Fri, 3 Dec 2004, Wolfram Quester wrote:

dear wolfram,

thanks for the updates. i am currently working on updating the 
manual for the next release, so i will see to it, that it gets
included this time.

if anybody else has suggestions, changes, comments, etc.
please send me your patches, texts, notes as soon as possible 
and i will try to include as much as possible.

thanks in advance,

	axel kohlmeyer.

WF> Dear Juerg,
WF> 
WF> long time ago we wrote:
WF> On Mon, May 31, 2004 at 10:48:26AM +0200, Juerg Hutter wrote:
WF> > Dear Wolfram
WF> > 
WF> > thanks a lot for your suggestions for the manual.
WF> > We will make the changes you suggested in the next version.
WF> > 
WF> [...snip...]
WF> > 
WF> > 
WF> > On Thu, 27 May 2004, Wolfram Quester wrote:
WF> > 
WF> > > Dear Authors of CPMD!
WF> > >
WF> > > I am new to CPMD and some time ago, I took one of the examples and
WF> > > started to create an own input file. I wanted to calculate Mullican
WF> > > population analysis and created a &PROP ... END section in my input
WF> > > file. But that section was ignored.
WF> > > After some googling and reading I found out, that this section is only
WF> > > evaluated if the PROPERTIES keyword is present in the &CPMD ... END
WF> > > section.
WF> > > I think it would be nice if there was a hint for that in the manual,
WF> > > e.g. on page 9 in section 7 "Input Sections", or on page 15 in the
WF> > > beginning of section 8.2.6, like
WF> > >
WF> > > &PROP ... &END <-> Calculation of properties
WF> > >    This section is only evaluated if the PROPERTIES keyword is present
WF> > >    in the &CPMD ... END section.
WF> > >
WF> 
WF> This was shortly before 3.9.1 was released, probably to short to make it
WF> into the release. Now I had a look at the mannal after a long time and
WF> thought that I could prepare a patch to simplify things for you. The
WF> patch is attached and fixes additionally two or three typos and changes
WF> the use of quotation marks in one section according to type setting
WF> rules.
WF> 
WF> Thanks for consideration,
WF> 
WF> Wolfi
WF> 
WF> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.