Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
GNU General Public License v3.0
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ETRS -- added functionality to merge calls to exponential() #2
For performance testing, the flag mergeexp can be set before compile time in the file ExponentialWavefunctionStepper.C to determine whether or not calls to exponential() are merged in preupdate().
For performance testing, the flag mergeexp can be set before compile time in the file ExponentialWavefunctionStepper.C to determine whether or not calls to exponential() are merged in preupdate().