From f83cc90e1ac9f252dcc36d833505ab5e00ae8e74 Mon Sep 17 00:00:00 2001
From: Henrik Rydberg <rydberg@euromail.se>
Date: Fri, 18 May 2012 10:16:04 +0200
Subject: Adding the old test user

Signed-off-by: Henrik Rydberg <rydberg@euromail.se>
---
 user/Atomlab/help.htc | 47 +++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 47 insertions(+)
 create mode 100644 user/Atomlab/help.htc

(limited to 'user/Atomlab/help.htc')

diff --git a/user/Atomlab/help.htc b/user/Atomlab/help.htc
new file mode 100644
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--- /dev/null
+++ b/user/Atomlab/help.htc
@@ -0,0 +1,47 @@
+\clearance{}
+\cache{\days{14}}
+\page{
+  <H1>AtomLab Help</H1>
+  <P>
+  <B>Atomlab</B> is a program which solves the Shr&#246dinger equation for an isolated
+  atom. It takes a small set of parameters as input, and calculates the total energy
+  and radial distribution density of the system. The default is the setup for Be,
+  so if you want to know what the calculation looks like, just hit 'Run Program',
+  and you'll find out what you options are.
+  </P>
+  
+  <H3>Input</H3>
+  <P>
+  <UL>
+  <LI><B>E<sub>xc</sub></B><BR>
+  The type of approximation used for the <I>exchange-correlation</I> energy, as
+  defined in DFT.
+  <LI><B>Ionicity</B><BR>
+  A figure of +1 here means the atom should have a total charge of +1. This is 
+  accomplished by setting the atom number Z to the number of electrons N plus one,
+  <I>i.e,</I> Z = N+1.
+  <LI><B>Iterations</B><BR>
+  To keep the program from running for ever in cases where it has trouble converging.
+  The default value is reasonable for many systems. <B>Note</B>, however, that you 
+  always must make sure that your system has converged properly, which is easiest done
+  by checking that the program quits before exceeding the maximum number of iterations.
+  <LI><B>Mixing</B><BR>
+  A method-dependent, technical parameter. Here it tells how much, going from one 
+  iteration to the next, of the last tentative configuration should be 'remembered'
+  when calculating the new tentative configuration.
+  <LI><B>Electrons</B><BR>
+  An electron configuration of your choice. For instance, He has the utterly simple
+  configuration 1s<sup>2</sup>. Be has 1s<sup>2</sup>2s<sup>2</sup>, which is the default.
+  </UL>
+  </P>
+  
+  <H3>Output</H3>
+  <P>
+  When running the program, the progress of the calculation is shown on-line in your
+  browser. After completion, you may optionally download the density distribution.
+  The file consists of three columns of data: distance, density and zero respectively,
+  all in appropriate atomic units. The file can be used immediately in for instance
+  <B>matlab</B>, by the command <B>load</B>. 
+  </P>
+  <br><br>
+}
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