maxhutch/quantum-espresso

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        #!/bin/sh
      
        # Prints the ESM summary data (charge and potentials) to stdout
      
        # Usage: esm_data.sh {pw output filename}
      
        #
      
        # Original version by Brandon Wood and Minoru Otani
      
        #
      
        echo '#   z (A)   Tot chg (e)   Avg v_hartree        Avg v_local  Avg v_hart+v_loc'
      
        echo '#                                  (eV)               (eV)              (eV)'
      
        ngrid=`grep 'Dense  grid:' $1 | awk -F ',' '{print $3}' | sed 's/)//'`
      
        let ngrid="$ngrid+5"
      
        grep -A${ngrid} 'ESM Charge and Potential' $1 | tail -n${ngrid} | tail -n+6