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Ergo is a quantum chemistry program for large-scale self-consistent
field calculations.
Key features of the Ergo program:
* Performs electronic structure calculations using Hartree-Fock and
Kohn-Sham density functional theory.
* Written in C++.
* Uses Gaussian basis sets.
* Both core and valence electrons are included in the calculations.
* Both restricted and unrestricted models are implemented for energy
calculations.
* Implements a broad range of both pure and hybrid Kohn-Sham density
functionals.
* Employs modern linear scaling techniques like fast multipole
methods, hierarchic sparse matrix algebra, density matrix
purification, and efficient integral screening.
* Linear scaling is achieved not only in terms of CPU usage but also
memory utilization.
* The time consuming parts of the code are currently parallelized
using the shared-memory paradigm.
WWW: http://www.ergoscf.org/
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