removed redundant step to simplify calc ptry
removed redundant step to simplify calc ptry

Pallavi-Banerjee21/votca.csg,Pallavi-Banerjee21/votca.csg,Pallavi-Banerjee21/votca.csg,vaidyanathanms/votca.csg,Pallavi-Banerjee21/votca.csg,vaidyanathanms/votca.csg,vaidyanathanms/votca.csg,Pallavi-Banerjee21/votca.csg,Pallavi-Banerjee21/votca.csg,vaidyanathanms/votca.csg,vaidyanathanms/votca.csg