pwi.tcl

::pwtk::pwi::filterAtomicSpecies

::pwtk::pwi::filterAtomicSpecies

SYNOPSIS

proc ::pwtk::pwi::filterAtomicSpecies {{atmSymbCmd_ ::pwtk::pwi::getAtmSymbList}} {

PURPOSE

Starting from QE v4.0, the pw.x aborts if unused atomic species are specified. In order to prevent that, this proc filters-out unsed species

ARGUMENTS

atmSymbCmd_ -- [OPTIONAL] used only internally within the PWTK (to know when we are dealing with neb.x, then the atmSymbCmd_ == ::pwtk::nebi::getAtmSymbList)

RETURN VALUE

filtered atomic species data in format to be used for ATOMIC_SPECIES

SOURCE

    set content [::pwtk::input::cardGetContent ATOMIC_SPECIES]
    set atmSymb [lsort -unique [$atmSymbCmd_]]    
    set result  ""

    foreach line [split $content \n] {
        # skip empty lines
        if { [string is space $line] } { continue }
        
        if { [lindex $line 0] in $atmSymb } {
            lappend result $line
        }
    }

    return [join $result \n]
}

TABLE OF CONTENTS

::pwtk::pwi::filterAtomicSpecies