TABLE OF CONTENTS

::pwtk::xrelax_

SYNOPSIS

proc ::pwtk::xrelax_ {type runCmd head} {

PURPOSE

Performs $type calculation, where $type == relax | vc-relax;

SIDE EFFECTS

"calculation", "prefix", "outdir_postfix", and "nat" are set.

SOURCE

    set head [regsub "^$type\." $head {}]
    
    outdir_postfix $head
    CONTROL " calculation = '$type'
              prefix = '$head' "
    ::pwtk::pwi::setNAtoms
    IONS {}
    if { $type eq "vc-relax" } {
        CELL {}
    }
    ::pwtk::print "Setting calculation = '$type'\n"
    $runCmd $type.$head
    
    return $type.$head.out
}