SystemDipoleCorrFunc.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 "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
 
#include "utils/Revision.hpp"
 
namespace OpenMD {
 
  // Just need the dipole of the system for each frame
  SystemDipoleCorrFunc::SystemDipoleCorrFunc(SimInfo* info,
                                             const std::string& filename,
                                             const std::string& sele1,
                                             const std::string& sele2) :
      SystemACF<RealType>(info, filename, sele1, sele2) {
    setCorrFuncType("SystemDipoleCorrFunc");
    setOutputName(getPrefix(dumpFilename_) + ".sysdipcorr");
    setLabelString("<M(0).M(t)>");
    sysDipoles_.resize(nFrames_);
    thermo_ = new Thermo(info_);
  }
 
  void SystemDipoleCorrFunc::computeProperty1(int frame) {
    sysDipoles_[frame] = thermo_->getSystemDipole();
    return;
  }
 
  RealType SystemDipoleCorrFunc::calcCorrVal(int frame1, int frame2) {
    return dot(sysDipoles_[frame1], sysDipoles_[frame2]);
  }
}  // namespace OpenMD