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This paper discusses the benefits of object-oriented programming toscientific computing, using our recent calculations of exciton binding energieswith time-dependent density-functional theory (arXiv: 1302.6972) as a casestudy. We find that an object-oriented approach greatly facilitates thedevelopment, the debugging, and the future extension of the code by promotingcode reusing. We show that parallelism is added easily in our code in aobject-oriented fashion with ScaLAPACK, Boost::MPI and OpenMP.

Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies