user/Atomlab/index.htc


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\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>
}