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-rw-r--r--user/Atomlab/atomrun.htc23
-rw-r--r--user/Atomlab/help.htc47
-rw-r--r--user/Atomlab/index.htc92
3 files changed, 162 insertions, 0 deletions
diff --git a/user/Atomlab/atomrun.htc b/user/Atomlab/atomrun.htc
new file mode 100644
index 0000000..bcfab0b
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+++ b/user/Atomlab/atomrun.htc
@@ -0,0 +1,23 @@
1\clearance{}
2
3\cond{T.ION}{0}
4\cond{T.ITS}{30}
5\cond{T.EXC}{0}
6\cond{T.MIX}{0.5}
7\cond{T.Su[1]}{1}
8\cond{T.Sd[1]}{1}
9\cond{T.Su[2]}{1}
10\cond{T.Sd[2]}{1}
11\for(ii:=1)(ii<7)(ii+=1){
12 \cond{T.Su[ii]}{0}
13 \cond{T.Sd[ii]}{0}
14 \cond{T.Pu[ii]}{0}
15 \cond{T.Pd[ii]}{0}
16 \cond{T.Du[ii]}{0}
17 \cond{T.Dd[ii]}{0}
18}
19\cond{temp}{/tmp/\tempfile{10}{.dat}}
20
21\page{
22 \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] }}{}
23}
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
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1\clearance{}
2\cache{\days{14}}
3\page{
4 <H1>AtomLab Help</H1>
5 <P>
6 <B>Atomlab</B> is a program which solves the Shr&#246dinger equation for an isolated
7 atom. It takes a small set of parameters as input, and calculates the total energy
8 and radial distribution density of the system. The default is the setup for Be,
9 so if you want to know what the calculation looks like, just hit 'Run Program',
10 and you'll find out what you options are.
11 </P>
12
13 <H3>Input</H3>
14 <P>
15 <UL>
16 <LI><B>E<sub>xc</sub></B><BR>
17 The type of approximation used for the <I>exchange-correlation</I> energy, as
18 defined in DFT.
19 <LI><B>Ionicity</B><BR>
20 A figure of +1 here means the atom should have a total charge of +1. This is
21 accomplished by setting the atom number Z to the number of electrons N plus one,
22 <I>i.e,</I> Z = N+1.
23 <LI><B>Iterations</B><BR>
24 To keep the program from running for ever in cases where it has trouble converging.
25 The default value is reasonable for many systems. <B>Note</B>, however, that you
26 always must make sure that your system has converged properly, which is easiest done
27 by checking that the program quits before exceeding the maximum number of iterations.
28 <LI><B>Mixing</B><BR>
29 A method-dependent, technical parameter. Here it tells how much, going from one
30 iteration to the next, of the last tentative configuration should be 'remembered'
31 when calculating the new tentative configuration.
32 <LI><B>Electrons</B><BR>
33 An electron configuration of your choice. For instance, He has the utterly simple
34 configuration 1s<sup>2</sup>. Be has 1s<sup>2</sup>2s<sup>2</sup>, which is the default.
35 </UL>
36 </P>
37
38 <H3>Output</H3>
39 <P>
40 When running the program, the progress of the calculation is shown on-line in your
41 browser. After completion, you may optionally download the density distribution.
42 The file consists of three columns of data: distance, density and zero respectively,
43 all in appropriate atomic units. The file can be used immediately in for instance
44 <B>matlab</B>, by the command <B>load</B>.
45 </P>
46 <br><br>
47}
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 @@
1\clearance{}
2\alias{Atomlab}
3\cache{\days{14}}
4
5\def{selectS}{xx}{
6 \select{\1}{\2}{0}{0}{1}{1}
7}
8\def{selectP}{xx}{
9 \select{\1}{\2}{0}{0}{1}{1}{2}{2}{3}{3}
10}
11\def{selectD}{xx}{
12 \select{\1}{\2}{0}{0}{1}{1}{2}{2}{3}{3}{4}{4}{5}{5}
13}
14
15\page{
16 <H1>AtomLab</H1>
17 Just click and run. For more info, check \href{help.htc}{help}.
18 <form method=get action=/BODY{\uri}atomrun.htc>
19 <table width=95%>
20 <td>
21 E<sub>xc</sub>:&#160
22 <select name="EXC">
23 <option value=0>Ceperley-Alder (LDA)
24 <option value=1>Barth-Hedin (LDA)
25 <option value=2>Perdew-Wang (GGA)
26 </select>
27 </td>
28 <TD>Ionicity:&#160<input type=text name="ION" size=3 maxlength=3 value="+0"></TD>
29 </TABLE>
30 <H3>Electron configuration</H3>
31 <TABLE width=95% BORDER=1 CELLPADDING=1>
32 <TR>
33 <TD WIDTH=5%>n</TD>
34 <TD WIDTH=30%>s<sub>up</sub>/s<sub>down</sub></TD>
35 <TD WIDTH=30%>p<sub>up</sub>/p<sub>down</sub></TD>
36 <TD WIDTH=30%>d<sub>up</sub>/d<sub>down</sub></TD>
37 <TD WIDTH=5%>#</TD>
38 </TR>
39 <TR>
40 <TD>1</TD>
41 <TD>
42 \selectS{Su[1]}{1}
43 \selectS{Sd[1]}{1}
44 </TD>
45 \variable{Pu[1]}{0}
46 \variable{Pd[1]}{0}
47 \variable{Du[1]}{0}
48 \variable{Dd[1]}{0}
49 <TD>&#160</TD>
50 <TD>&#160</TD>
51 <TD>2</TD>
52 </TR>
53 <TD>2</TD>
54 <TD>
55 \selectS{Su[2]}{1}
56 \selectS{Sd[2]}{1}
57 </TD>
58 <TD>
59 \selectP{Pu[2]}{0}
60 \selectP{Pd[2]}{0}
61 </TD>
62 \variable{Du[2]}{0}
63 \variable{Dd[2]}{0}
64 <TD>&#160</TD>
65 <TD>8</TD>
66 </TR>
67 \for(ii:=3)(ii<7)(ii+=1){
68 <TR>
69 <TD>[ii]</TD>
70 <TD>
71 \selectS{Su[ii]}{0}
72 \selectS{Sd[ii]}{0}
73 </TD>
74 <TD>
75 \selectP{Pu[ii]}{0}
76 \selectP{Pd[ii]}{0}
77 </TD>
78 <TD>
79 \selectD{Du[ii]}{0}
80 \selectD{Dd[ii]}{0}
81 </TD>
82 <TD>18</TD>
83 </TR>
84 }
85 </TABLE>
86 <TABLE width=95%>
87 <TD>Iterations:&#160<input type=text name="ITS" size=3 maxlength=3 value=30></TD>
88 <TD>Mixing:&#160<input type=text name="MIX" size=4 maxlength=4 value=0.5></TD>
89 <td align=right>\button{Run Program}</td>
90 </TABLE>
91 </form>
92}
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