BCCLattice.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#include "lattice/BCCLattice.hpp"
 
namespace OpenMD {
 
  BCCLattice::BCCLattice() : CubicLattice() {
    nCellSites = 2;
    cellSitesPos.resize(nCellSites);
    cellSitesOrt.resize(nCellSites);
    update();
  }
 
  void BCCLattice::update() {
    RealType cellLenOver2;
    RealType oneOverRoot3;
 
    cellLenOver2 = 0.5 * latticeParam;
    oneOverRoot3 = 1.0 / sqrt(3.0);
 
    // Molecule 1
    cellSitesPos[0][0] = 0.0;
    cellSitesPos[0][1] = 0.0;
    cellSitesPos[0][2] = 0.0;
 
    cellSitesOrt[0][0] = oneOverRoot3;
    cellSitesOrt[0][1] = oneOverRoot3;
    cellSitesOrt[0][2] = oneOverRoot3;
 
    // Molecule 2
    cellSitesPos[1][0] = cellLenOver2;
    cellSitesPos[1][1] = cellLenOver2;
    cellSitesPos[1][2] = cellLenOver2;
 
    cellSitesOrt[1][0] = -oneOverRoot3;
    cellSitesOrt[1][1] = -oneOverRoot3;
    cellSitesOrt[1][2] = -oneOverRoot3;
  }
 
}  // namespace OpenMD