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Christoph Freysoldt, 12/17/2018 01:53 PM

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h1. Welcome to the SPHInX repository.
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S/PHI/nX is a *C++ library* for materials simulation, mostly electronic-structure theory. It also is a program (sphinx) to perform such simulations using *density-functional theory*, and *k.p theory*. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations.
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In 2009, the base classes of SPHInX relating to *fundamental programming concepts* (memory handling, string handling, math, io, ...)  have been separated from the physics part, and evolved into the "SxAccelerate":https://gitlab.com/sphinxlib/sxaccelerate library. This powerful library is now used for system administration software, computer games, graph databases, ... There is more about the [[History|history of SPHInX]].
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If you are looking for SPHInX "source code and manual":https://sxrepo.mpie.de/projects/sphinx-releases/files, please select the "SPHInX Releases" project.
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If you are looking for SPHInX "add-ons such as sxdefectalign":https://sxrepo.mpie.de/projects/sphinx-add-ons/files, please select the "SPHInX Add-ons" project.
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This site is operated by "Max-Planck-Institut für Eisenforschung GmbH":http://www.mpie.de, and forms part of its internet presence. See also the "full impressum (impressum in German)":http://www.mpie.de/impressum according to German law.
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h1. Features
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As a library, SPHInX offers features in multiple areas:
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h2. Key features DFT
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* plane-wave basis sets
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* norm-conserving pseudopotentials or
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* PAW formalism (reads Bloechl's cppaw, VASP, abinit PAW setups)
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* LDA, GGA-PBE functionals (PBE0 and HSE hybrids as an experimental feature)
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* very robust and fast minimizers
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* atomic spin constraints
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* DFT+U for molecular orbitals
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* generalized dipole correction for charged slabs
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h2. Key features geometry optimization
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* on-the-fly parameterized BFGS quasi-Newton (ricQN)
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* standard BFGS quasi-Newton
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h2. Key features k dot p
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* plane-wave basis set (i.e., periodic-boundary conditions)
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* flexible N-band model Hamiltonians configurable via input file
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* fully flexible system geometry via material maps
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* linear and non-linear interpolation of material parameters
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* very efficient preconditioner for minimizer
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* strain calculation
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h2. Key features SxAccelerate
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* base libraries for "C++ simple & powerful"
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* easy to learn thanks to limiting complexity to the 95% daily-use case
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* templates for the REALLY useful containers: contiguous arrays, doubly-linked lists, stacks, (math) vectors
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* simple & powerful string class
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* powerful io format
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* timers made simple: define locally, but get numbers in the global output
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* math support via linking to FFT & linear algebra libraries, but much simplified interface
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* simple macro language for MPI-based loop parallelization
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h2. Key features: add-ons
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* powerful atomic-structure handling for generating and manipulating atomic geometries (rotating, non-trivial multiplying, diffs, patching)
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* generate slabs, dislocations, random structure
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* Freysoldt-van-de-Walle-Neugebauer charged defect correction scheme (sxdefectalign) in 3D and 2D
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* phonons from forces
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* electronic-structure post-processing: partial densities (also Tersoff-Hamann STM), total & projected DOS, dipole oscillator strengthes, ELNES, MIES
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* external structure optimizer
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* interface to the York GW space-time code
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h1. About Us
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_The object-oriented DFT program library S/PHI/nX_
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S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer "Comp. Phys. Comm. (182), 2011, 543-554":http://www.sciencedirect.com/science/article/pii/S0010465510003619
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[[et al|List of Authors]]
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h2. Contributing Partners
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    * Defect Chemistry and Spectroscopy group    
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    "Computational Materials Design Dept.":http://www.mpie.de/2702079/computational_materials_design
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    Max-Planck-Institut für Eisenforschung
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    Düsseldorf, Germany 
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    * "Gemmantics IT-Consulting":http://www.gemmantics.com    
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    Erkrath, Germany 
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    * "Photonics Theory Group":http://www.tyndall.ie/content/photonics-0    
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    Tyndall National Institute,
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    Cork, Ireland 
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    * " Max Planck Computing and Data Facility (MPCDF)":https://www.mpcdf.mpg.de/
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    Garching, Germany