Overlap populations

OverlapPopulations (block-type)

Overlap population weighted densities-of-states are generated for the overlap populations listed

OVERLAPPOPULATIONS
  Left
      { iat lq }
      { FragFun jat ifun }
      { Frag kat }
  Right
      ...
End

You can use this to get the overlap population weighted densities-of-states (OPWDOS), also known as the crystal orbital overlap population (COOP), of two functions, or, if you like, one bunch of functions with another bunch of functions. The key-block should consist of left-right pairs. After a line with left you enter lines that specify one or more functions (see GrossPopulations), followed by a similar structure beginning with right, which will produce the OPWDOS of the left functions with the right functions.
Example:

OVERLAPPOPULATIONS 
  LEFT::First OPWDOS
      Frag 1
  RIGHT
      Frag 2
  LEFT:: Next OPWDOS
      FragFun 1 1
  RIGHT
      2 1
      FragFun 3 5
End