Calculator for Ewald summation

libAtoms / matscipy

Materials science with Python at the atomic-scale

http://libatoms.github.io/matscipy/

GNU Lesser General Public License v2.1

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Calculator for Ewald summation #89

Closed griessej closed 2 years ago

griessej commented 3 years ago

Added calculator for computing electrostatic interaction using a traditional Ewald summation. Properties include forces, stresses, Hessian, non-affine forces and elastic constants. Furthermore additional parameters for the cg solver in get_non_affine_elastic_constants() are added