What is the purpose of this site?
This site provides information about the Socorro computer code.
What is Socroro?
Socorro is a computer code for performing density-functional theory (DFT) calculations on high-performance, parallel computers. DFT is routinely used by Theoretical Physicists and Material Scientists to develop fundamental understanding of materials such as semiconductors and metals, and to predict how these materials will behave under various conditions. Most of the Socorro code is written in the Fortran 90/95 language, with a small number of support routines being written in C. The entire code consists of approximately 60 modules, with the Fortran code making extensive use of object-oriented programming techniques.
Who developed Socorro?
Socorro was developed under the auspices of the Accelerated Strategic Computing Initiative at Sandia National Laboratories. Ongoing development efforts are in collaboration with Vanderbilt University and Wake Forest University.
Is there a fee to use Socorro?
Socorro is provided free-of-charge under the GNU General Public License. Developers may copy and use Socorro source code in their own codes, however these derivative codes must also be provided free-of-charge under the GNU General Public License. Developers are invited to add capabilities to Socorro and improve existing capabilities, however we ask that they notify the steering committee first in order to avoid unnecessary duplication of effort.
How do I get Socorro?
The Socorro package can be obtained by navigating to the download page. The package consists of a Unix tar file containing the Socorro source code, example input and output files, and documentation.
What is needed to use Socorro?
The Socorro code is provided in the form of source code which must be compiled using Fortran and C compilers, and linked to MPI, BLAS, LAPACK and FFTW libraries. A good working knowledge of density-functional theory is strongly recommended.
What is electronic structure?
Electronic structure refers to the quantum mechanical state of a set of electrons and to the associated electron-density distribution. Socorro employs density-functional theory to compute the ground-state electron density of a set of electrons interacting with ions, and then uses the electron density to compute other quantities of interest, such as the cohesive energy and the forces on the ions.
How do I get involved in the Socorro Project?
We invite interested persons to help with the development of Socorro. Capabilities of interest at this time are more robust and efficient iterative solvers, linear response, and GW. For further information, contact the steering committee.