TABLE OF CONTENTS
::pwtk::pwo::efermi
SYNOPSIS
proc ::pwtk::pwo::efermi {file {index end}} {
PURPOSE
Extract index-th Fermi energy (or the highest occupied level) from the pw.x output file. Index can be "end" or digital number (first energy has an index of 0).
ARGUMENTS
- file -- name of the pw.x output file
- index -- which energy (optional), default = end
SOURCE
pwtk::lineread line $file { if { [regexp {highest occupied level} $line] } { lappend efList [lindex $line end] } elseif { [regexp {highest occupied, lowest unoccupied level} $line] } { lappend efList [lindex $line end-1] } elseif { [regexp {Fermi energy is} $line] } { lappend efList [lindex $line end-1] } } if { ! [info exists efList] } { ::pwtk::error "no Fermi energy or highest occupied level line found in output file: $file" set efList {} } return [lindex $efList $index] }