pwo.tcl

::pwtk::pwo::totmag

::pwtk::pwo::totmag

SYNOPSIS

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

PURPOSE

Extract the index-th total-magnetization from PW-output. Index can be "end" or digital number (first total magnetization has an index of 0).

ARGUMENTS

file -- name of the pw.x output file
index -- which total magnetization (optional), default = end

SOURCE

    pwtk::lineread line $file {
        if { [string match {*total magnetization*} $line] } {
            lappend magList [lindex $line 3]
        }
    }
    if { ! [info exists magList] } {
        ::pwtk::error "no *total magnetization* line found in output file: $file"
        set magList {}
    }
    return [lindex $magList $index]
}

TABLE OF CONTENTS

::pwtk::pwo::totmag