LLNL / qball

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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Small bug for cell volume calculation #32

Open clee152 opened 5 years ago

clee152 commented 5 years ago

In UnitCell.cc and line 51, fabs is needed. This could a problem for some cell vectors.