FCCLattice.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "lattice/FCCLattice.hpp"
 
namespace OpenMD {
 
  FCCLattice::FCCLattice() : CubicLattice() {
    nCellSites = 4;
    cellSitesPos.resize(nCellSites);
    cellSitesOrt.resize(nCellSites);
    update();
  }
 
  void FCCLattice::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] = 0.0;
    cellSitesPos[1][1] = cellLenOver2;
    cellSitesPos[1][2] = cellLenOver2;
 
    cellSitesOrt[1][0] = -oneOverRoot3;
    cellSitesOrt[1][1] = oneOverRoot3;
    cellSitesOrt[1][2] = -oneOverRoot3;
 
    // Molecule 3
    cellSitesPos[2][0] = cellLenOver2;
    cellSitesPos[2][1] = cellLenOver2;
    cellSitesPos[2][2] = 0.0;
 
    cellSitesOrt[2][0] = oneOverRoot3;
    cellSitesOrt[2][1] = -oneOverRoot3;
    cellSitesOrt[2][2] = -oneOverRoot3;
 
    // Molecule 4
 
    cellSitesPos[3][0] = cellLenOver2;
    cellSitesPos[3][1] = 0.0;
    cellSitesPos[3][2] = cellLenOver2;
 
    cellSitesOrt[3][0] = -oneOverRoot3;
    cellSitesOrt[3][1] = oneOverRoot3;
    cellSitesOrt[3][2] = oneOverRoot3;
  }
 
}  // namespace OpenMD