TABLE OF CONTENTS


::pwtk::pwo::elumo

SYNOPSIS

proc ::pwtk::pwo::elumo {file {index end}} {

PURPOSE

Extract index-th lowest unoccupied level from the pw.x output file. Index can be "end" or digital number (first energy has an index of 0).

ARGUMENTS

RETURN VALUE

SOURCE

    set elList {}
    pwtk::lineread line $file {
        if { [regexp {highest occupied, lowest unoccupied level} $line] } {
            lappend elList [lindex $line end]
        }
    }
    return [lindex $elList $index]
}