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Diffstat (limited to 'user/Atomlab/index.htc')
| -rw-r--r-- | user/Atomlab/index.htc | 92 |
1 files changed, 92 insertions, 0 deletions
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>:  | ||
| 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: <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> </TD> | ||
| 50 | <TD> </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> </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: <input type=text name="ITS" size=3 maxlength=3 value=30></TD> | ||
| 88 | <TD>Mixing: <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 | } | ||