A growing attention has been paid to building integrated photovoltaics (BIPV) from both architectural and engineering favorability. There are various computational tools developed to provide computations to optimize BIPVs and often simulations for predicting their performance. This provides a great potential for designers to have different helpful tools to be utilized. This paper introduces a comparative analysis of the most common computational tools that compute or simulate main parameters of BIPVs: building energy consumption, solar exposure radiation flux and PV system performance. These computational tools are classified based the method of processing the inputs and compared using evaluation criteria. Also, optimization algorithms that can be used in optimizing BIPVs have been compared. This comparative analysis helps designers to determine better tool/s and algorithm/s for their design cases and required optimization for BIPV. The main findings of this study are the capabilities, limitations, advantages and disadvantages of each computational tool and optimization algorithm presented, in addition to the best selections among them via a comparative analysis to be used for different design cases.