TABLE OF CONTENTS

::pwtk::input::namelistAtmSymb2Ityp

SYNOPSIS

proc ::pwtk::input::namelistAtmSymb2Ityp {nmlName varName} {
    #
    # USAGE:
    # ::pwtk::input::namelistAtmSymb2Ityp  namelistName  VarName

PURPOSE

Transform "ntyp"-type variable by relacing the atomic-label with atomic-index, e.g., "starting_magnetization(Fe)" will be transformed to "starting_magnetization(1)", where 1 is the index of Fe species.

Beware that such a transformation should be done only during the HERE ...

RETURN VALUE

SOURCE

    global ::pwtk::ntyp_variables
    
    if { [info exists ::pwtk::ntyp_variables($nmlName)] \
             && "$::pwtk::ntyp_variables($nmlName)" } {
        
        ## BEWARE:  for arrays "varName = arrayName(value)"

        set arrayName [lindex [split $varName \(] 0]
        set elemName  [lindex [split $varName \(\)] 1]

        if { $elemName == "" } {
            # variable is not array
            return $varName
        }
        set usedSpecies [::pwtk::pwi::getAtomicLabels]
        set allSpecies  [::pwtk::pwi::getAllAtomicLabels]

        set ind [lsearch $usedSpecies $elemName]

        if { $ind == -1 } {
            if { [lsearch $allSpecies $elemName] > -1 } {
                # we have variable(AtomicLabel), but the atomic label is
                # not used; filter it out, i.e., return nothing
                return ""
            } else {
                # perhaps we have variable(atomicLabel) and
                # atomicLabel is not even defined; note that Fortran
                # arrays use numeric indices, whereas atomicLabel is a
                # string, hence filter out variable(atomicLabel) is
                # atomicLabel is not a numeric index.
                #
                # BEWARE: Fortran indices can be "1,2" or "-1:5,-3:+4" !
                #
                set parsed [regsub -all {[,:+-]} $elemName {}]                
                if { ! [string is integer $parsed] } {
                    return ""
                }
            }
        } elseif { $ind > -1 } {
            incr ind
            return $arrayName\($ind\)
        }     
    }
    
    return $varName            
}