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/atomrun.htc | 23 ++++++++++++
 user/Atomlab/help.htc    | 47 +++++++++++++++++++++++++
 user/Atomlab/index.htc   | 92 ++++++++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 162 insertions(+)
 create mode 100644 user/Atomlab/atomrun.htc
 create mode 100644 user/Atomlab/help.htc
 create mode 100644 user/Atomlab/index.htc

(limited to 'user/Atomlab')

diff --git a/user/Atomlab/atomrun.htc b/user/Atomlab/atomrun.htc
new file mode 100644
index 0000000..bcfab0b
--- /dev/null
+++ b/user/Atomlab/atomrun.htc
@@ -0,0 +1,23 @@
+\clearance{}
+
+\cond{T.ION}{0}
+\cond{T.ITS}{30}
+\cond{T.EXC}{0}
+\cond{T.MIX}{0.5}
+\cond{T.Su[1]}{1}
+\cond{T.Sd[1]}{1}
+\cond{T.Su[2]}{1}
+\cond{T.Sd[2]}{1}
+\for(ii:=1)(ii<7)(ii+=1){
+  \cond{T.Su[ii]}{0}
+  \cond{T.Sd[ii]}{0}
+  \cond{T.Pu[ii]}{0}
+  \cond{T.Pd[ii]}{0}
+  \cond{T.Du[ii]}{0}
+  \cond{T.Dd[ii]}{0}
+}
+\cond{temp}{/tmp/\tempfile{10}{.dat}}
+
+\page{
+  \issue{/bin/atomlab \T.ION \T.ITS \T.EXC \T.MIX \temp \for(ii:=1)(ii<7)(ii+=1){\T.Su[ii]\T.Sd[ii]\T.Pu[ii]\T.Pd[ii]\T.Du[ii]\T.Dd[ii] }}{}
+}
diff --git a/user/Atomlab/help.htc b/user/Atomlab/help.htc
new file mode 100644
index 0000000..5f3b123
--- /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>
+}
diff --git a/user/Atomlab/index.htc b/user/Atomlab/index.htc
new file mode 100644
index 0000000..531d565
--- /dev/null
+++ b/user/Atomlab/index.htc
@@ -0,0 +1,92 @@
+\clearance{}
+\alias{Atomlab}
+\cache{\days{14}}
+
+\def{selectS}{xx}{
+  \select{\1}{\2}{0}{0}{1}{1}
+}
+\def{selectP}{xx}{
+  \select{\1}{\2}{0}{0}{1}{1}{2}{2}{3}{3}
+}
+\def{selectD}{xx}{
+  \select{\1}{\2}{0}{0}{1}{1}{2}{2}{3}{3}{4}{4}{5}{5}
+}
+
+\page{
+  <H1>AtomLab</H1>
+  Just click and run. For more info, check \href{help.htc}{help}.
+  <form method=get action=/BODY{\uri}atomrun.htc>
+    <table width=95%>
+    <td>
+    E<sub>xc</sub>:&#160
+    <select name="EXC">
+    <option value=0>Ceperley-Alder (LDA)
+    <option value=1>Barth-Hedin (LDA)
+    <option value=2>Perdew-Wang (GGA)
+    </select>
+    </td>
+    <TD>Ionicity:&#160<input type=text name="ION" size=3 maxlength=3 value="+0"></TD>
+    </TABLE>
+    <H3>Electron configuration</H3>
+    <TABLE width=95% BORDER=1 CELLPADDING=1>
+    <TR>
+    <TD WIDTH=5%>n</TD>
+    <TD WIDTH=30%>s<sub>up</sub>/s<sub>down</sub></TD>
+    <TD WIDTH=30%>p<sub>up</sub>/p<sub>down</sub></TD>
+    <TD WIDTH=30%>d<sub>up</sub>/d<sub>down</sub></TD>
+    <TD WIDTH=5%>#</TD>
+    </TR>
+    <TR>
+    <TD>1</TD>
+    <TD>
+    \selectS{Su[1]}{1}
+    \selectS{Sd[1]}{1}
+    </TD>
+    \variable{Pu[1]}{0}
+    \variable{Pd[1]}{0}
+    \variable{Du[1]}{0}
+    \variable{Dd[1]}{0}
+    <TD>&#160</TD>
+    <TD>&#160</TD>
+    <TD>2</TD>
+    </TR>
+    <TD>2</TD>
+    <TD>
+    \selectS{Su[2]}{1}
+    \selectS{Sd[2]}{1}
+    </TD>
+    <TD>
+    \selectP{Pu[2]}{0}
+    \selectP{Pd[2]}{0}
+    </TD>
+    \variable{Du[2]}{0}
+    \variable{Dd[2]}{0}
+    <TD>&#160</TD>
+    <TD>8</TD>
+    </TR>
+    \for(ii:=3)(ii<7)(ii+=1){
+      <TR>
+      <TD>[ii]</TD>
+      <TD>
+      \selectS{Su[ii]}{0}
+      \selectS{Sd[ii]}{0}
+      </TD>
+      <TD>
+      \selectP{Pu[ii]}{0}
+      \selectP{Pd[ii]}{0}
+      </TD>
+      <TD>
+      \selectD{Du[ii]}{0}
+      \selectD{Dd[ii]}{0}
+      </TD>
+      <TD>18</TD>
+      </TR>
+    }
+    </TABLE>
+    <TABLE width=95%>
+    <TD>Iterations:&#160<input type=text name="ITS" size=3 maxlength=3 value=30></TD>
+    <TD>Mixing:&#160<input type=text name="MIX" size=4 maxlength=4 value=0.5></TD>
+    <td align=right>\button{Run Program}</td>
+    </TABLE>
+  </form>
+}
-- 
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