#!/bin/sh
# ----------------------------------------------------------------------
#  Energy Levels WRAPPER
#
#  This wrapper computes the energy levels of an isolated molecule.
# ======================================================================
#  AUTHOR:  Michael McLennan, Purdue University
#  Copyright (c) 2004  Purdue Research Foundation, West Lafayette, IN
# ======================================================================
#\
exec tclsh "$0" "*$"
# ----------------------------------------------------------------------
# tclsh executes everything from here on...

package require Rappture

# open the XML file containing the run parameters
set driver [Rappture::library driver.xml]

set T 300
set Ef -5.5

set kT [expr {8.61734e-5 * $T}]
set Emin [expr {$Ef - 10*$kT}]
set Emax [expr {$Ef + 10*$kT}]

set xy ""
set E $Emin
set dE [expr {0.005*($Emax-$Emin)}]
while {$E < $Emax} {
    set f [expr {1.0/(1.0 + exp(($E - $Ef)/$kT))}]
    append xy "$f $E\n"
    set E [expr {$E + $dE}]
}

$driver put output.curve(f12).label "Fermi-Dirac Factor"
$driver put output.curve(f12).component.xy $xy

#
# Save the updated XML describing the run...
# Be sure to do this back in the original directory
#
set fid [open run.xml w]
puts $fid "<?xml version=\"1.0\"?>"
puts $fid [$driver xml]
close $fid