FluctuatingChargeForces.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 "flucq/FluctuatingChargeForces.hpp"
 
#ifdef IS_MPI
#include <mpi.h>
#endif
 
#include "math/RealSymmetricTridiagonal.hpp"
#include "types/FluctuatingChargeAdapter.hpp"
 
namespace OpenMD {
 
  FluctuatingChargeForces::FluctuatingChargeForces(SimInfo* info) :
      info_(info), initialized_(false) {}
 
  void FluctuatingChargeForces::initialize() {
    FQtypes.clear();
    FQtids.clear();
    FQtids.resize(forceField_->getNAtomType(), -1);
 
    AtomTypeSet::iterator at;
    for (at = simTypes_.begin(); at != simTypes_.end(); ++at)
      if ((*at)->isFluctuatingCharge()) addType(*at);
 
    initialized_ = true;
  }
 
  void FluctuatingChargeForces::getSelfInteraction(int atid, RealType charge,
                                                   RealType& potential,
                                                   RealType& force) {
    if (!initialized_) initialize();
 
    data = FQMap[FQtids[atid]];
 
    DoublePolynomial vself = data.vself_;
    potential += vself.evaluate(charge);
    force -= vself.evaluateDerivative(charge);
 
    return;
  }
 
  void FluctuatingChargeForces::addType(AtomType* atomType) {
    FluctuatingChargeAtomData data;
    FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType);
    if (fqa.isFluctuatingCharge()) {
      data.electronegativity = fqa.getElectronegativity();
      data.hardness          = fqa.getHardness();
      data.slaterN           = fqa.getSlaterN();
      data.slaterZeta        = fqa.getSlaterZeta();
      data.vself_            = fqa.getSelfPolynomial();
    }
    int atid  = atomType->getIdent();
    int fqtid = FQtypes.size();
 
    pair<set<int>::iterator, bool> ret;
    ret = FQtypes.insert(atid);
    if (ret.second == false) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "FluctuatingChargeForces already had a previous fluctuating "
               "charge entry with ident %d\n",
               atid);
      painCave.severity = OPENMD_INFO;
      painCave.isFatal  = 0;
      simError();
    }
    FQtids[atid] = fqtid;
    FQMap.push_back(data);
  }
}  // namespace OpenMD