[CPMD-list] Clearification in the manual

[Wolfram Quester]

Dear Juerg,

long time ago we wrote:
On Mon, May 31, 2004 at 10:48:26AM +0200, Juerg Hutter wrote:
> Dear Wolfram
> 
> thanks a lot for your suggestions for the manual.
> We will make the changes you suggested in the next version.
> 
[...snip...]
> 
> 
> On Thu, 27 May 2004, Wolfram Quester wrote:
> 
> > Dear Authors of CPMD!
> >
> > I am new to CPMD and some time ago, I took one of the examples and
> > started to create an own input file. I wanted to calculate Mullican
> > population analysis and created a &PROP ... END section in my input
> > file. But that section was ignored.
> > After some googling and reading I found out, that this section is only
> > evaluated if the PROPERTIES keyword is present in the &CPMD ... END
> > section.
> > I think it would be nice if there was a hint for that in the manual,
> > e.g. on page 9 in section 7 "Input Sections", or on page 15 in the
> > beginning of section 8.2.6, like
> >
> > &PROP ... &END <-> Calculation of properties
> >    This section is only evaluated if the PROPERTIES keyword is present
> >    in the &CPMD ... END section.
> >

This was shortly before 3.9.1 was released, probably to short to make it
into the release. Now I had a look at the mannal after a long time and
thought that I could prepare a patch to simplify things for you. The
patch is attached and fixes additionally two or three typos and changes
the use of quotation marks in one section according to type setting
rules.

Thanks for consideration,

Wolfi

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--- SOURCE/manual.tex.orig	2004-12-01 20:53:16.000000000 +0100
+++ SOURCE/manual.tex	2004-12-02 11:11:05.000000000 +0100
@@ -673,12 +673,14 @@
 \\
 \> \&ATOMS ...  \> \&END  \>  $\leftrightarrow$ \>
    Atoms and Pseudopotentials\\
+\> Section \ref{S_Pseudopotentials} explains the usage of Pseudopotentials in more detail.\\
 \\
 \> \&DFT ...    \> \&END  \>  $\leftrightarrow$ \>
    Exchange and Correlation Functional\\
 \\
 \> \&PROP ...   \> \&END  \>  $\leftrightarrow$ \>
    Calculation of properties\\
+\> This section is only evaluated if the \refkeyword{PROPERTIES} keyword is given in the \&CPMD section.\\
 \\
 \> \&BASIS ...  \> \&END  \>  $\leftrightarrow$ \>
    Basis sets for properties or initial guess\\
@@ -935,6 +937,11 @@
 %
 \subsubsection[\&ATOMS ... \&END]{\&ATOMS $\ldots$ \&END}
 %
+This section also contains information on the pseudopotentials to be used. See 
+section \ref{S_Pseudopotentials} for more details on this.
+%The following \options gives proper indentation, but it is a bad solution
+
+\options{}{}{}
 \refkeyword{ATOMIC CHARGES}\options{}{}{}
 \refkeyword{CHANGE BONDS}\options{}{}{}
 \refkeyword{CONFINEMENT POTENTIAL}\options{}{}{}
@@ -969,11 +976,16 @@
 %
 \subsubsection[\&PROP ... \&END]{\&PROP $\ldots$ \&END}
 %
+The keyword \refkeyword{PROPERTIES} has to be present in the \&CPMD-section of 
+the input-file if this section shall be evaluated.
+%The following \options gives proper indentation, but it is a bad solution
+
+\options{}{}{}
 \refkeyword{CHARGES}\options{}{}{}
 \refkeyword{CONDUCTIVITY}\options{}{}{}
 \refkeyword{CUBECENTER}\options{}{}{}
 \refkeyword{CUBEFILE}\options{\{ORBITALS,DENSITY\}}{[HALFMESH]}{}
-\refkeyword{DIPOLE MOMENT}\options{\{BERRY,RS \}}{}{}
+\refkeyword{DIPOLE MOMENT}\options{\{BERRY,RS\}}{}{}
 \refkeyword{EXCITED DIPOLE}\options{}{}{}
 \refkeyword{LDOS}\options{}{}{}
 \refkeyword{LOCALIZE}\options{}{}{}
@@ -1306,7 +1318,7 @@
     FUNCTIONAL keyword, since, in this functional form, both the
     occupation numbers $f_i$ and the empty/partially occupied
     states are taken properly into account.
-    This calculation is executed wihen the keyword PROPERTIES is
+    This calculation is executed when the keyword PROPERTIES is
     used in the section \&CPMD ... \&END. In the section \&PROP ... \&END
     the keyword CONDUCTIVITY must be present and the interval
     interval $\Delta \omega$ for the calculation of the spectrum
@@ -3493,7 +3505,7 @@
   The general format for entering the pseudo potentials in the input file is:
 \begin{itemize}
 \item The input for a {\bf new atom type} is started
-      with a "{\bf *}" in the first column. This line further contains:
+      with a ``{\bf *}'' in the first column. This line further contains:
       \begin{itemize}
       \item the {\bf file name} ({\sl ECPNAME}) where to find the
             {\bf pseudopotential}
@@ -3505,7 +3517,7 @@
                   specifies the method to be used for the calculation of
                   the {\bf nonlocal parts} of the {\bf pseudopotential}.
                   It can be omitted for Vanderbilt pseudopotentials
-                  and Stefan Goedecker's pseudopotentials. For seni-local 
+                  and Stefan Goedecker's pseudopotentials. For semi-local 
                   pseudopotentials the default is Gauss-Hermite integration
                   with 20 special points. The number of integration points
                   can be changed using {\bf GAUSS-HERMITE=xx}.
@@ -3522,7 +3534,7 @@
                 file from Vanderbilts atomic code. \\
                 {\bf FORMATTED} indicates the formatted version of the 
                 Vanderbilt pseudopotential files after a conversion with 
-                the program 'reform.f' from the
+                the program `reform.f' from the
                 Vanderbilt atomic code package (see Section 1.1) \\
                 For Vanderbilt pseudopotentials the option NLCC is ignored. 
                 The nonlinear core correction will always be used if the 
@@ -3552,15 +3564,15 @@
 can be given in two different styles:
 \begin{itemize}
 \item[-] You can specify the maximum $l$ - quantum number with
-         "{\bf LMAX}=$l$" where $l$ is S, P or D. \\
+         ``{\bf LMAX}=$l$'' where $l$ is S, P or D. \\
          If this is the only input, the program assumes that LMAX
          is the local potential (LOC). \\
-         You can use another local function by specifying "{\bf LOC}=$l$".\\
+         You can use another local function by specifying ``{\bf LOC}=$l$''.\\
          In addition it is possible to assign the local potential to a
-         further potential with "{\bf SKIP}=$l$".
+         further potential with ``{\bf SKIP}=$l$''.
 \item[-] Alternatively you can specify these three angular quantum
          numbers by their numerical values (S=0, P=1, D=2) in the
-         order "LMAX LOC SKIP".\\
+         order ``LMAX LOC SKIP''.\\
          If values for LOC and SKIP are provided outside the range
          0 - LMAX the program uses the default.
 \end{itemize}
@@ -6756,7 +6768,7 @@
 
 \faqquestion{gaussianbasis}
 I want to to run CPMD with basis sets equivalent to Gaussian
-6-31+G(d) and 6-311+G(2d,p). How do i set up the \&BASIS section?
+6-31+G(d) and 6-311+G(2d,p). How do I set up the \&BASIS section?
 
 \faqanswer
 You should be able to construct
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