free chemist
of the hour:
Reinhard Maurer
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OS: Linux
License: x86 binary
In the field of method and code development there is a constant need to improve the package with respect to efficiency and accuracy. S/PHI/nX, written in C++, offers therefore
a matrix based formulation of Density Functional Theory (DFT) and
a completely modular and object-oriented approach.
The matrix-based notation provides an efficient tool to describe new algorithms and gives direct access to fast BLAS3 (matrix-matrix) routines which are significantly faster than single-element or vector operations on modern computer architectures.
The high level of modularity makes it easy for beginners to understand, modify and test parts of the code without affecting the rest of the program. Using this program it was possible to implement even complex algorithms such as the exact-exchange formalism and new electronic minimization algorithms in a few weeks rather than months
http://www.sphinxlib.de/
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