Kentucky State University

Poster Title

Mapping Socorro: Understanding a DFT Code

Institution

Kentucky State University

Abstract

Socorro is a free-ware scientific code that implements Time-Dependent Density Functional Theory (TDDFT). TDDFT is a quantum mechanical method used to determine the timedependent properties of materials at the level of atoms and electrons. Socorro is programmed in FORTRAN 90/95, a language widely used in scientific computing. The Socorro code is complex, and makes use of many advanced programming techniques. The complexity of the theory implemented and the FORTRAN implementation in Socorro make modifying and extending the code extremely difficult. As part of an undergraduate research experience project funded by the Kentucky NSF EPSCoR project, and connecting Kentucky State University and the University of Kentucky, a map/encyclopedia of the raw Socorro code was developed. The map is documented in an online “wiki”. A wiki is a flexible and extensible website that allows easy creation of interlinked web pages. The wiki structure organizes information about the Socorro code, making it easier to understand and ultimately modify and/or expand. In creating our wiki-based map of Socorro, a number of complexities were unraveled. Specifically the wiki greatly simplified the function overloading and objectification used throughout Socorro. The wiki structure showed users the connections between subroutines and modules, and organized information about the elements of the code in an intuitive way.

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Mapping Socorro: Understanding a DFT Code

Socorro is a free-ware scientific code that implements Time-Dependent Density Functional Theory (TDDFT). TDDFT is a quantum mechanical method used to determine the timedependent properties of materials at the level of atoms and electrons. Socorro is programmed in FORTRAN 90/95, a language widely used in scientific computing. The Socorro code is complex, and makes use of many advanced programming techniques. The complexity of the theory implemented and the FORTRAN implementation in Socorro make modifying and extending the code extremely difficult. As part of an undergraduate research experience project funded by the Kentucky NSF EPSCoR project, and connecting Kentucky State University and the University of Kentucky, a map/encyclopedia of the raw Socorro code was developed. The map is documented in an online “wiki”. A wiki is a flexible and extensible website that allows easy creation of interlinked web pages. The wiki structure organizes information about the Socorro code, making it easier to understand and ultimately modify and/or expand. In creating our wiki-based map of Socorro, a number of complexities were unraveled. Specifically the wiki greatly simplified the function overloading and objectification used throughout Socorro. The wiki structure showed users the connections between subroutines and modules, and organized information about the elements of the code in an intuitive way.