eonc::NudgedElasticBand Class Reference

#include <NudgedElasticBand.h>

Public Types
enum class	NEBStatus {   GOOD = 0 , INIT = 1 , BAD_MAX_ITERATIONS = 2 , RUNNING ,   MAX_UNCERTAINTY }

Public Member Functions
	NudgedElasticBand (std::shared_ptr< Matter > initialPassed, std::shared_ptr< Matter > finalPassed, const Parameters &parametersPassed, std::shared_ptr< Potential > potPassed)
	NudgedElasticBand (std::vector< Matter > initPath, const Parameters &parametersPassed, std::shared_ptr< Potential > potPassed)
	~NudgedElasticBand ()=default
NudgedElasticBand::NEBStatus	compute (void)
NudgedElasticBand::NEBStatus	getStatus ()
void	updateForces (bool ci_active)
void	updateForces (void)
void	setCIEnabled (bool enabled)
double	convergenceForce (void)
void	findExtrema (void)
void	printImageData (bool writeToFile=false, size_t idx=0)
std::vector< readcon::ConFrame >	pathFrames (std::optional< size_t > bandIndex=std::nullopt)
	In-memory ConFrames with the same NEB stamps as writePathCon / neb.con.

Public Attributes
std::vector< std::shared_ptr< EigenmodeStrategy > >	eigenmode_solvers
int	atoms {0}
long	numImages {0}
long	climbingImage {0}
long	numExtrema {0}
std::vector< std::shared_ptr< Matter > >	path
std::vector< std::shared_ptr< AtomMatrix > >	tangent
std::vector< std::shared_ptr< AtomMatrix > >	projectedForce
std::vector< double >	extremumEnergy
std::vector< double >	extremumPosition
std::vector< double >	extremumCurvature
std::size_t	maxEnergyImage {0}
bool	movedAfterForceCall {false}
bool	perImagePotentials_
	Whether per-image potential instances exist.
double	ksp {0.0}
double	k_u {0.0}
double	k_l {0.0}
double	E_ref

Private Attributes
bool	ci_enabled_ {false}
double	baseline_force {-1.0}
Parameters	params
std::shared_ptr< Potential >	pot
NEBStatus	status
eonc::log::Scoped	log
neb::TangentStrategy	tangentStrat_
neb::ProjectionStrategy	projectionStrat_

Friends
class	eonc::neb::OCINEBController

Detailed Description

Definition at line 38 of file NudgedElasticBand.h.

Member Enumeration Documentation

NEBStatus

enum class eonc::NudgedElasticBand::NEBStatus

strong

Enumerator
GOOD
INIT
BAD_MAX_ITERATIONS
RUNNING
MAX_UNCERTAINTY

Definition at line 42 of file NudgedElasticBand.h.

                       {
    GOOD = 0,
    INIT = 1,
    BAD_MAX_ITERATIONS = 2,
    RUNNING,
    MAX_UNCERTAINTY
  };

Constructor & Destructor Documentation

NudgedElasticBand() [1/2]

NudgedElasticBand::NudgedElasticBand	(	std::shared_ptr< Matter >	initialPassed,
		std::shared_ptr< Matter >	finalPassed,
		const Parameters &	parametersPassed,
		std::shared_ptr< Potential >	potPassed )

Definition at line 35 of file NudgedElasticBand.cpp.

    : NudgedElasticBand(
          [&]() {
            auto &init_opt = parametersPassed.neb_options.initialization;
            const size_t base_count = parametersPassed.neb_options.image_count;
 
            // Apply oversampling factor if flag exists
            const size_t relax_count =
                init_opt.oversampling
                    ? base_count * init_opt.oversampling_factor
                    : base_count;
 
            std::vector<Matter> path;
            switch (init_opt.method) {
            case NEBInit::FILE: {
              std::vector<fs::path> file_paths =
                  eonc::helpers::neb_paths::readFilePaths(init_opt.input_path);
              path = eonc::helpers::neb_paths::filePathInit(
                  file_paths, *initialPassed, base_count);
              break;
            }
            case NEBInit::IDPP:
              path = eonc::helpers::neb_paths::idppPath(
                  *initialPassed, *finalPassed, relax_count, parametersPassed);
              break;
            case NEBInit::IDPP_COLLECTIVE:
              path = eonc::helpers::neb_paths::idppCollectivePath(
                  *initialPassed, *finalPassed, relax_count, parametersPassed);
              break;
            case NEBInit::SIDPP:
            case NEBInit::SIDPP_ZBL:
              path = eonc::helpers::neb_paths::sidppPath(
                  *initialPassed, *finalPassed, relax_count, parametersPassed,
                  (init_opt.method == NEBInit::SIDPP_ZBL));
              break;
            case NEBInit::LINEAR:
            default:
              path = eonc::helpers::neb_paths::linearPath(
                  *initialPassed, *finalPassed, base_count);
              break;
            }
 
            // Decimate path back to the target count using the cubic spline
            if (init_opt.oversampling && path.size() > (base_count + 2)) {
              auto *log = eonc::log::get();
              QUILL_LOG_INFO(log,
                             "Decimating oversampled path ({} images) to "
                             "{} images via cubic spline.",
                             path.size() - 2, base_count);
 
              // Perform the Spline Resampling
              path = eonc::helpers::neb_paths::resamplePath(path, base_count);
 
              // POST-DECIMATION RE-RELAXATION
              // The spline might have placed atoms in high-energy positions.
              QUILL_LOG_INFO(
                  log, "Relaxing decimated path to restore IDPP surface...");
 
              // Collective IDPP objective for the new reduced path
              std::shared_ptr<ObjectiveFunction> post_decim_objf =
                  std::make_shared<CollectiveIDPPObjectiveFunction>(
                      path, parametersPassed);
 
              // Wrap with ZBL if the original method used ZBL options
              bool use_zbl = (init_opt.method == NEBInit::SIDPP_ZBL);
              if (use_zbl) {
                auto zbl_pot = eonc::helpers::neb_paths::createZBLPotential();
                post_decim_objf = std::make_shared<ZBLRepulsiveIDPPObjective>(
                    post_decim_objf, zbl_pot, path, parametersPassed, 1.0);
              }
 
              auto optim = eonc::helpers::create::mkOptim(
                  post_decim_objf, parametersPassed.neb_options.opt_method,
                  parametersPassed);
 
              // Run a short optimization
              optim->run(
                  parametersPassed.neb_options.initialization.max_iterations,
                  parametersPassed.neb_options.initialization.max_move);
            }
            return path;
          }(),
          parametersPassed, potPassed) {}

NudgedElasticBand() [2/2]

NudgedElasticBand::NudgedElasticBand	(	std::vector< Matter >	initPath,
		const Parameters &	parametersPassed,
		std::shared_ptr< Potential >	potPassed )

Definition at line 123 of file NudgedElasticBand.cpp.

    : ci_enabled_{parametersPassed.neb_options.climbing_image.enabled},
      params{parametersPassed},
      pot{potPassed},
      E_ref{0.0} {
 
  log = eonc::log::get();
  eonc::helpers::requireKnownConvergenceMetric(
      params.optimizer_options.convergence_metric, "[Nudged Elastic Band]");
  this->status = NEBStatus::INIT;
  numImages = params.neb_options.image_count;
  atoms = initPath.front().numberOfAtoms();
 
  // Common initialization logic
  path.resize(numImages + 2);
  tangent.resize(numImages + 2);
  projectedForce.resize(numImages + 2);
  extremumPosition.resize(2 * (numImages + 1));
  extremumEnergy.resize(2 * (numImages + 1));
  extremumCurvature.resize(2 * (numImages + 1));
  numExtrema = 0;
 
  // Create per-image potentials if needed for true parallel force evaluation
  perImagePotentials_ =
      pot->needsPerImageInstance() && params.main_options.parallel;
  if (perImagePotentials_) {
    QUILL_LOG_INFO(log,
                   "NEB: Creating per-image potential instances for "
                   "parallel force evaluation ({} images)",
                   numImages + 2);
  }
 
  for (long i = 0; i <= numImages + 1; i++) {
    path[i] = std::make_shared<Matter>(std::move(initPath[i]));
 
    // Give each INTERMEDIATE image its own potential for true parallelism.
    // Endpoints (i=0, i=numImages+1) keep the shared pot -- they are only
    // evaluated once during initialization and never in parallel.
    if (perImagePotentials_ && i > 0 && i <= numImages) {
      path[i]->setPotential(eonc::helpers::makePotential(params));
    }
 
    tangent[i] = std::make_shared<AtomMatrix>();
    tangent[i]->resize(atoms, 3);
    tangent[i]->setZero();
    projectedForce[i] = std::make_shared<AtomMatrix>();
    projectedForce[i]->resize(atoms, 3);
    projectedForce[i]->setZero();
  }
 
  // Common final setup
  movedAfterForceCall = true;
  path[0]->getPotentialEnergy();
  path[numImages + 1]->getPotentialEnergy();
  climbingImage = 0;
 
  // Setup springs
  k_u = params.neb_options.spring.weighting.k_max;
  k_l = params.neb_options.spring.weighting.k_min;
  if (params.neb_options.spring.weighting.enabled) {
    ksp = k_l;
  } else {
    ksp = params.neb_options.spring.constant;
  }
 
  // Cache strategies that are constant across iterations
  tangentStrat_ = eonc::neb::buildTangentStrategy(params);
  projectionStrat_ = eonc::neb::buildProjectionStrategy(params);
 
  // Optional debugging setup
  if (params.debug_options.estimate_neb_eigenvalues) {
    eigenmode_solvers.resize(numImages + 2);
    for (long i = 0; i <= numImages + 1; i++) {
      eigenmode_solvers[i] =
          eonc::buildEigenmodeStrategy(path[i], parametersPassed, pot);
    }
  }
}

~NudgedElasticBand()

eonc::NudgedElasticBand::~NudgedElasticBand ( )

default

Member Function Documentation

compute()

NudgedElasticBand::NEBStatus NudgedElasticBand::compute

(

void

)

Definition at line 204 of file NudgedElasticBand.cpp.

                                                      {
  long iteration = 0;
  this->status = NEBStatus::RUNNING;
 
  QUILL_LOG_DEBUG(log, "Nudged elastic band calculation started.");
 
  // Initialize E_ref for energy weighting
  E_ref = std::min(path[0]->getPotentialEnergy(),
                   path[numImages + 1]->getPotentialEnergy());
 
  updateForces();
 
  auto objf = std::make_shared<NEBObjectiveFunction>(this, params);
 
  bool switched{false};
  auto optim = eonc::helpers::create::mkOptim(
      objf, params.neb_options.opt_method, params);
  std::unique_ptr<Optimizer> refine_optim{nullptr};
  if (params.optimizer_options.refine.method != OptType::None) {
    refine_optim = eonc::helpers::create::mkOptim(
        objf, params.optimizer_options.refine.method, params);
  }
 
  // OCINEB controller
  auto ocinebCfg = eonc::neb::OCINEBController::fromParams(params);
  eonc::neb::OCINEBController ocineb(ocinebCfg);
 
  while (this->status != NEBStatus::GOOD) {
    if (params.debug_options.write_movies &&
        (iteration % params.debug_options.write_movies_interval == 0)) {
      bool append = (iteration != 0);
      if (!eonc::io::io_ok(eonc::neb::writePathCon(
              path, tangent, eigenmode_solvers, numImages,
              params.debug_options.estimate_neb_eigenvalues,
              std::format("neb_path_{:03d}.con", iteration), iteration))) {
        QUILL_LOG_ERROR(log, "Failed to write NEB path movie for iteration {}",
                        iteration);
      }
 
      AtomMatrix maxTang;
      if (maxEnergyImage == 0) {
        maxTang =
            path[0]->pbc(path[1]->getPositions() - path[0]->getPositions());
      } else if (maxEnergyImage == static_cast<size_t>(numImages + 1)) {
        maxTang = path[numImages]->pbc(path[numImages + 1]->getPositions() -
                                       path[numImages]->getPositions());
      } else {
        maxTang = *tangent[maxEnergyImage];
      }
      maxTang.normalize();
      auto maxImageMetadata = eonc::io::ConFrameMetadata{};
      maxImageMetadata.frame_index = static_cast<uint64_t>(maxEnergyImage);
      maxImageMetadata.energy = path[maxEnergyImage]->getPotentialEnergy();
      maxImageMetadata.neb_bead = static_cast<uint64_t>(maxEnergyImage);
      maxImageMetadata.neb_band = static_cast<uint64_t>(iteration);
      maxImageMetadata.scalars.push_back(
          {"relative_energy", path[maxEnergyImage]->getPotentialEnergy() -
                                  path[0]->getPotentialEnergy()});
      maxImageMetadata.scalars.push_back(
          {"parallel_force",
           matDot(path[maxEnergyImage]->getForces(), maxTang)});
      maxImageMetadata.strings.push_back({"movie_kind", "neb_maximage"});
      if (!eonc::io::io_ok(path[maxEnergyImage]->matter2con(
              "neb_maximage.con", append, &maxImageMetadata))) {
        EONC_LOG_WARNING("Failed to write neb_maximage.con");
      }
      printImageData(true, iteration);
    }
 
    VectorXd pos = objf->getPositions();
    double convForce = convergenceForce();
 
    ocineb.updateStability(climbingImage);
 
    if (iteration == 0) {
      baseline_force = convForce;
      ocineb.initBaseline(convForce);
 
      // Log configuration banner
      auto &ci_opt = params.neb_options.climbing_image;
      auto &mmf_opt = ci_opt.ocineb;
      auto fmt_trigger = [](double val) -> std::string {
        if (val > 1e100)
          return "INF";
        return std::format("{:.4f}", val);
      };
 
      QUILL_LOG_INFO(
          log,
          "===============================================================");
      QUILL_LOG_INFO(log, " NEB Optimization Configuration");
      QUILL_LOG_INFO(
          log,
          "===============================================================");
      QUILL_LOG_INFO(log, " {:<25} : {:.4f}", "Baseline Force", baseline_force);
 
      std::string ci_status = ci_opt.enabled ? "ENABLED" : "DISABLED";
      QUILL_LOG_INFO(log, " {:<25} : {}", "Climbing Image (CI)", ci_status);
      if (ci_opt.enabled) {
        double ci_rel_val = baseline_force * ci_opt.trigger_factor;
        QUILL_LOG_INFO(log, "   - {:<21} : {} (Factor: {:.2f})",
                       "Relative Trigger", fmt_trigger(ci_rel_val),
                       ci_opt.trigger_factor);
        QUILL_LOG_INFO(log, "   - {:<21} : {}", "Absolute Trigger",
                       fmt_trigger(ci_opt.trigger_force));
        QUILL_LOG_INFO(log, "   - {:<21} : {}", "Converged Only",
                       ci_opt.converged_only);
      }
 
      std::string mmf_status =
          (ci_opt.enabled && mmf_opt.use_mmf) ? "ENABLED" : "DISABLED";
      QUILL_LOG_INFO(log, " {:<25} : {}", "Hybrid MMF (OCINEB)", mmf_status);
      if (ci_opt.enabled && mmf_opt.use_mmf) {
        QUILL_LOG_INFO(log, "   - {:<21} : {:.4f} (Factor: {:.2f})",
                       "Initial Threshold", ocineb.threshold(),
                       mmf_opt.trigger_factor);
        QUILL_LOG_INFO(log, "   - {:<21} : {:.4f}", "Absolute Floor",
                       mmf_opt.trigger_force);
        QUILL_LOG_INFO(log, "   - {:<21} : {:.4f}", "Angle Tolerance",
                       mmf_opt.angle_tol);
      }
      QUILL_LOG_INFO(
          log,
          "---------------------------------------------------------------");
 
      EONC_LOG_DEBUG("{:>10s} {:>12s} {:>14s} {:>11s} {:>12s}", "iteration",
                     "step size",
                     params.optimizer_options.convergence_metric_label,
                     "max image", "max energy");
      QUILL_LOG_DEBUG(
          eonc::log::get(),
          "---------------------------------------------------------------\n");
    }
 
    // CI active when force drops below relative threshold
    bool ci_active =
        params.neb_options.climbing_image.enabled &&
        (convForce < baseline_force *
                         params.neb_options.climbing_image.trigger_factor ||
         convForce < params.neb_options.climbing_image.trigger_force);
 
    if (iteration) {
      // MMF triggering via controller
      if (ocineb.shouldTrigger(convForce, ci_active, climbingImage, numImages,
                               ocineb.stabilityCount())) {
        auto result = ocineb.run(*this, convForce);
 
        if (result.convergedAfterMMF) {
          status = NEBStatus::GOOD;
          break;
        }
        // Post-MMF arc-length reparameterization: pass full path
        // (endpoints are fixed by resamplePathInPlace, only interior
        // images are redistributed). Zero force-call cost; next NEB
        // iteration recomputes all forces anyway.
        bool didResample = false;
        if (!result.convergedAfterMMF && result.newForce < convForce) {
          eonc::helpers::neb_paths::resamplePathInPlace(
              std::span{path.data(), path.size()});
          movedAfterForceCall = true;
          didResample = true;
        }
 
        // Reset optimizer AFTER reparameterization so fresh L-BFGS
        // starts from the redistributed positions.
        if (result.shouldResetOptimizer || didResample) {
          optim = eonc::helpers::create::mkOptim(
              objf, params.neb_options.opt_method, params);
        }
      }
 
      if (iteration >= params.neb_options.max_iterations) {
        status = NEBStatus::BAD_MAX_ITERATIONS;
        break;
      }
 
      // Set CI state so updateForces() inside the optimizer step
      // applies the correct force projection.
      setCIEnabled(ci_active);
 
      auto &activeOptim =
          (refine_optim &&
           convForce <= params.optimizer_options.refine.threshold)
              ? refine_optim
              : optim;
      if (refine_optim &&
          convForce <= params.optimizer_options.refine.threshold && !switched) {
        switched = true;
        EONC_LOG_DEBUG("Switched to {}",
                       magic_enum::enum_name<OptType>(
                           params.optimizer_options.refine.method));
      }
      activeOptim->step(params.optimizer_options.max_move);
 
      setCIEnabled(params.neb_options.climbing_image.enabled);
    }
 
    iteration++;
 
    double dE = path[maxEnergyImage]->getPotentialEnergy() -
                path[0]->getPotentialEnergy();
    double stepSize = eonc::helpers::maxAtomMotionV(
        path[0]->pbcV(objf->getPositions() - pos));
    QUILL_LOG_DEBUG(log, "{:>10} {:>12.4e} {:>14.4e} {:>11} {:>12.4}",
                    iteration, stepSize, convergenceForce(), maxEnergyImage,
                    dE);
 
    if (pot->getType() == PotType::CatLearn) {
      if (objf->isUncertain()) {
        QUILL_LOG_DEBUG(log, "NEB failed due to high uncertainty");
        status = NEBStatus::MAX_UNCERTAINTY;
        break;
      } else if (objf->isConverged()) {
        QUILL_LOG_DEBUG(log, "NEB converged\n");
        status = NEBStatus::GOOD;
        break;
      }
    } else {
      if (objf->isConverged()) {
        QUILL_LOG_DEBUG(log, "NEB converged\n");
        status = NEBStatus::GOOD;
        break;
      }
    }
  }
  return status;
}

convergenceForce()

double NudgedElasticBand::convergenceForce

(

void

)

Definition at line 433 of file NudgedElasticBand.cpp.

                                           {
  if (movedAfterForceCall)
    updateForces();
  double fmax = 0;
 
  // Determine which images to check for convergence
  bool ciOnly = params.neb_options.climbing_image.converged_only &&
                ci_enabled_ && climbingImage != 0;
  long iStart = ciOnly ? climbingImage : 1;
  long iEnd = ciOnly ? climbingImage : numImages;
 
  for (long i = iStart; i <= iEnd; i++) {
    if (params.optimizer_options.convergence_metric == "norm") {
      fmax = std::max(fmax, projectedForce[i]->norm());
    } else if (params.optimizer_options.convergence_metric == "max_atom") {
      for (int j = 0; j < path[0]->numberOfAtoms(); j++) {
        if (path[0]->getFixed(j))
          continue;
        fmax = std::max(fmax, projectedForce[i]->row(j).norm());
      }
    } else if (params.optimizer_options.convergence_metric == "max_component") {
      fmax = std::max(fmax, projectedForce[i]->maxCoeff());
    } else {
      log = eonc::log::traceback();
      QUILL_LOG_CRITICAL(
          log, "[Nudged Elastic Band] unknown opt_convergence_metric: {}",
          params.optimizer_options.convergence_metric);
      throw std::invalid_argument(
          std::format("[Nudged Elastic Band] unknown convergence_metric: {}",
                      params.optimizer_options.convergence_metric));
    }
  }
  return fmax;
}

findExtrema()

void NudgedElasticBand::findExtrema

(

void

)

Definition at line 656 of file NudgedElasticBand.cpp.

                                    {
  auto result = eonc::neb::findSplineExtrema(path, tangent, numImages);
  numExtrema = result.numExtrema;
  extremumPosition = std::move(result.positions);
  extremumEnergy = std::move(result.energies);
  extremumCurvature = std::move(result.curvatures);
}

getStatus()

NudgedElasticBand::NEBStatus eonc::NudgedElasticBand::getStatus ( )

inline

Definition at line 59 of file NudgedElasticBand.h.

{ return this->status; };

pathFrames()

std::vector< readcon::ConFrame > NudgedElasticBand::pathFrames ( std::optional< size_t > bandIndex = std::nullopt )

nodiscard

In-memory ConFrames with the same NEB stamps as writePathCon / neb.con.

Empty if path is incomplete. Does not write to disk.

Definition at line 665 of file NudgedElasticBand.cpp.

                                                           {
  return eonc::neb::pathToConFrames(
      path, tangent, eigenmode_solvers, numImages,
      params.debug_options.estimate_neb_eigenvalues, bandIndex);
}

printImageData()

void NudgedElasticBand::printImageData	(	bool	writeToFile = false,
		size_t	idx = 0 )

Definition at line 650 of file NudgedElasticBand.cpp.

                                                                   {
  eonc::neb::printImageData(path, tangent, eigenmode_solvers, numImages,
                            params.debug_options.estimate_neb_eigenvalues,
                            writeToFile, idx, log);
}

setCIEnabled()

void eonc::NudgedElasticBand::setCIEnabled ( bool enabled )

inline

Definition at line 62 of file NudgedElasticBand.h.

{ ci_enabled_ = enabled; }

updateForces() [1/2]

void NudgedElasticBand::updateForces

(

bool

ci_active

)

Definition at line 469 of file NudgedElasticBand.cpp.

                                                   {
  // Update forces for all intermediate images. Prefer batched evaluation
  // (single model.forward() over all dirty images, e.g. MetatomicPotential
  // on GPU). Else fall back to per-image evaluation, which is itself
  // thread-parallel when (a) the potential is thread-safe on the same
  // instance, or (b) per-image instances were created (separate models).
  if (pot->supportsBatchEvaluation() && numImages > 1) {
    // Collect only images that need recomputation (positions changed).
    // Materialize atomic numbers and cells first, then build the raw-pointer
    // arrays after storage is stable. Otherwise vector growth can invalidate
    // earlier .data() pointers and hand garbage cells/types to forceBatch().
    std::vector<long> dirty; // indices into path[] (1-based)
    dirty.reserve(numImages);
    for (long i = 1; i <= numImages; i++) {
      if (path[i]->needsForceUpdate()) {
        dirty.push_back(i);
      }
    }
 
    if (!dirty.empty()) {
      auto nDirty = static_cast<long>(dirty.size());
      std::vector<VectorXi> nrsStore;
      std::vector<Matrix3d> boxStore;
      std::vector<const double *> posVec, boxVec;
      std::vector<const int *> nrsVec;
      std::vector<double *> frcVec;
      nrsStore.reserve(static_cast<size_t>(nDirty));
      boxStore.reserve(static_cast<size_t>(nDirty));
      posVec.reserve(static_cast<size_t>(nDirty));
      boxVec.reserve(static_cast<size_t>(nDirty));
      nrsVec.reserve(static_cast<size_t>(nDirty));
      frcVec.reserve(static_cast<size_t>(nDirty));
 
      for (long idx : dirty) {
        nrsStore.push_back(path[idx]->getAtomicNrs());
        boxStore.push_back(path[idx]->getCell());
      }
      for (long j = 0; j < nDirty; j++) {
        auto idx = dirty[static_cast<size_t>(j)];
        posVec.push_back(path[idx]->getPositions().data());
        nrsVec.push_back(nrsStore[static_cast<size_t>(j)].data());
        frcVec.push_back(path[idx]->forcesData());
        boxVec.push_back(boxStore[static_cast<size_t>(j)].data());
      }
 
      std::vector<double> energies(nDirty), variances(nDirty);
      pot->forceBatch(nDirty, atoms, posVec.data(), nrsVec.data(),
                      frcVec.data(), energies.data(), variances.data(),
                      boxVec.data());
      for (long j = 0; j < nDirty; j++) {
        path[dirty[j]]->setComputedPotential(energies[j], variances[j]);
      }
    }
  } else {
    // Per-image evaluation (sequential or parallel threads)
    bool canParallel = pot->isSharedInstanceThreadSafe() || perImagePotentials_;
    if (numImages > 1 && params.main_options.parallel && canParallel) {
      // std::thread rather than std::jthread -- Apple Clang libc++ lacks the
      // latter. Wrap launch + join so a throw from any lambda still joins the
      // remaining threads before we rethrow; otherwise the unjoined std::thread
      // destructors call std::terminate().
      std::vector<std::thread> threads;
      threads.reserve(static_cast<size_t>(numImages));
      try {
        for (long i = 1; i <= numImages; i++) {
          threads.emplace_back([this, i] { path[i]->getForcesRaw(); });
        }
        for (auto &t : threads)
          t.join();
      } catch (...) {
        for (auto &t : threads)
          if (t.joinable())
            t.join();
        throw;
      }
    } else {
      for (long i = 1; i <= numImages; i++) {
        path[i]->getForcesRaw();
      }
    }
  }
 
  // Find the highest energy non-endpoint image
  auto first = path.begin() + 1;
  auto last = path.begin() + numImages + 1;
  auto it = std::max_element(
      first, last,
      [](const std::shared_ptr<Matter> &a, const std::shared_ptr<Matter> &b) {
        return a->getPotentialEnergy() < b->getPotentialEnergy();
      });
  maxEnergyImage = std::distance(path.begin(), it);
  double maxEnergy = (*it)->getPotentialEnergy();
 
  // Update E_ref for energy weighting
  if (params.neb_options.spring.weighting.enabled) {
    E_ref = std::min(path[0]->getPotentialEnergy(),
                     path[numImages + 1]->getPotentialEnergy());
  }
 
  if (!ci_active) {
    climbingImage = 0;
  }
 
  // Spring strategy must be rebuilt each iteration (depends on maxEnergy,
  // E_ref). Tangent and projection strategies are cached as members.
  auto spring = eonc::neb::buildSpringStrategy(params, path, numImages, atoms,
                                               maxEnergy, E_ref);
 
  // Pre-allocate temporaries outside the loop to avoid repeated heap
  // allocation of Nx3 matrices (each ~8KB for 337 atoms).
  AtomMatrix posDiffNext(atoms, 3), posDiffPrev(atoms, 3);
 
  for (long i = 1; i <= numImages; i++) {
    const AtomMatrix &force = path[i]->getForces();
    const AtomMatrix &pos = path[i]->getPositions();
    const AtomMatrix &posPrev = path[i - 1]->getPositions();
    const AtomMatrix &posNext = path[i + 1]->getPositions();
    double energy = path[i]->getPotentialEnergy();
    double energyPrev = path[i - 1]->getPotentialEnergy();
    double energyNext = path[i + 1]->getPotentialEnergy();
    posDiffNext.noalias() = posNext - pos;
    posDiffNext = path[i]->pbc(posDiffNext);
    posDiffPrev.noalias() = pos - posPrev;
    posDiffPrev = path[i]->pbc(posDiffPrev);
    double distNext = posDiffNext.norm();
    double distPrev = posDiffPrev.norm();
 
    // Tangent via strategy dispatch
    *tangent[i] = std::visit(
        [&](auto &t) {
          return t.compute(posDiffNext, posDiffPrev, energy, energyPrev,
                           energyNext);
        },
        tangentStrat_);
 
    // Spring forces via strategy dispatch
    eonc::neb::SpringResult springResult = std::visit(
        [&](auto &s) -> eonc::neb::SpringResult {
          using T = std::decay_t<decltype(s)>;
          if constexpr (std::is_same_v<T, eonc::neb::UniformSpring>) {
            this->ksp = s.ksp;
            return s.compute(i, *tangent[i], distNext, distPrev, posDiffNext,
                             posDiffPrev, path[i]);
          } else if constexpr (std::is_same_v<T, eonc::neb::WeightedSpring>) {
            return s.compute(i, *tangent[i], distNext, distPrev);
          } else {
            return s.compute(i, *tangent[i], posNext, posPrev, pos, path[i]);
          }
        },
        spring);
 
    // Climbing image or projected force
    if (ci_active && i == static_cast<long>(maxEnergyImage)) {
      climbingImage = maxEnergyImage;
      // CI force: F - 2*(F.t)*t, plus DNEB correction if active
      AtomMatrix forceDNEB = AtomMatrix::Zero(atoms, 3);
      if (std::holds_alternative<eonc::neb::DNEB_Projection>(
              projectionStrat_)) {
        AtomMatrix fPerp = eonc::neb::forcePerp(force, *tangent[i]);
        forceDNEB = eonc::neb::computeDNEBComponent(springResult.forceSpring,
                                                    *tangent[i], fPerp);
      }
      *projectedForce[i] =
          eonc::neb::climbingImageForce(force, *tangent[i], forceDNEB);
    } else {
      eonc::neb::ImageForceData data{force, *tangent[i], springResult,
                                     path[i]->numberOfFreeAtoms(),
                                     path[i]->numberOfAtoms()};
      *projectedForce[i] = std::visit([&](auto &p) { return p.project(data); },
                                      projectionStrat_);
    }
 
    eonc::neb::zeroTranslation(*projectedForce[i], path[i]->numberOfFreeAtoms(),
                               path[i]->numberOfAtoms());
  }
 
  movedAfterForceCall = false;
}

updateForces() [2/2]

void eonc::NudgedElasticBand::updateForces ( void )

inline

Definition at line 61 of file NudgedElasticBand.h.

{ updateForces(ci_enabled_); }

Friends And Related Symbol Documentation

eonc::neb::OCINEBController

friend class eonc::neb::OCINEBController

friend

Definition at line 39 of file NudgedElasticBand.h.

Member Data Documentation

atoms

int eonc::NudgedElasticBand::atoms {0}

Definition at line 74 of file NudgedElasticBand.h.

{0};

baseline_force

double eonc::NudgedElasticBand::baseline_force {-1.0}

private

Definition at line 95 of file NudgedElasticBand.h.

{-1.0};

ci_enabled_

bool eonc::NudgedElasticBand::ci_enabled_ {false}

private

Definition at line 94 of file NudgedElasticBand.h.

{false}; // runtime CI state, set by compute()

climbingImage

long eonc::NudgedElasticBand::climbingImage {0}

Definition at line 75 of file NudgedElasticBand.h.

{0}, climbingImage{0}, numExtrema{0};

E_ref

double eonc::NudgedElasticBand::E_ref

Definition at line 90 of file NudgedElasticBand.h.

eigenmode_solvers

std::vector<std::shared_ptr<EigenmodeStrategy> > eonc::NudgedElasticBand::eigenmode_solvers

Definition at line 72 of file NudgedElasticBand.h.

extremumCurvature

std::vector<double> eonc::NudgedElasticBand::extremumCurvature

Definition at line 81 of file NudgedElasticBand.h.

extremumEnergy

std::vector<double> eonc::NudgedElasticBand::extremumEnergy

Definition at line 79 of file NudgedElasticBand.h.

extremumPosition

std::vector<double> eonc::NudgedElasticBand::extremumPosition

Definition at line 80 of file NudgedElasticBand.h.

k_l

double eonc::NudgedElasticBand::k_l {0.0}

Definition at line 89 of file NudgedElasticBand.h.

{0.0}; // Lower-bound value for the spring constant

k_u

double eonc::NudgedElasticBand::k_u {0.0}

Definition at line 88 of file NudgedElasticBand.h.

{0.0}; // Upper-bound value for the spring constant

ksp

double eonc::NudgedElasticBand::ksp {0.0}

Definition at line 87 of file NudgedElasticBand.h.

{0.0};

log

eonc::log::Scoped eonc::NudgedElasticBand::log

private

Definition at line 99 of file NudgedElasticBand.h.

maxEnergyImage

std::size_t eonc::NudgedElasticBand::maxEnergyImage {0}

Definition at line 83 of file NudgedElasticBand.h.

{0};

movedAfterForceCall

bool eonc::NudgedElasticBand::movedAfterForceCall {false}

Definition at line 84 of file NudgedElasticBand.h.

{false};

numExtrema

long eonc::NudgedElasticBand::numExtrema {0}

Definition at line 75 of file NudgedElasticBand.h.

{0}, climbingImage{0}, numExtrema{0};

numImages

long eonc::NudgedElasticBand::numImages {0}

Definition at line 75 of file NudgedElasticBand.h.

{0}, climbingImage{0}, numExtrema{0};

params

Parameters eonc::NudgedElasticBand::params

private

Definition at line 96 of file NudgedElasticBand.h.

path

std::vector<std::shared_ptr<Matter> > eonc::NudgedElasticBand::path

Definition at line 76 of file NudgedElasticBand.h.

perImagePotentials_

bool eonc::NudgedElasticBand::perImagePotentials_

Initial value:

{
      false}

Whether per-image potential instances exist.

Definition at line 85 of file NudgedElasticBand.h.

                          {
      false}; 

pot

std::shared_ptr<Potential> eonc::NudgedElasticBand::pot

private

Definition at line 97 of file NudgedElasticBand.h.

projectedForce

std::vector<std::shared_ptr<AtomMatrix> > eonc::NudgedElasticBand::projectedForce

Definition at line 78 of file NudgedElasticBand.h.

projectionStrat_

neb::ProjectionStrategy eonc::NudgedElasticBand::projectionStrat_

private

Definition at line 103 of file NudgedElasticBand.h.

status

NEBStatus eonc::NudgedElasticBand::status

private

Definition at line 98 of file NudgedElasticBand.h.

tangent

std::vector<std::shared_ptr<AtomMatrix> > eonc::NudgedElasticBand::tangent

Definition at line 77 of file NudgedElasticBand.h.

tangentStrat_

neb::TangentStrategy eonc::NudgedElasticBand::tangentStrat_

private

Definition at line 102 of file NudgedElasticBand.h.

---

The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/NudgedElasticBand.h
• /home/runner/work/eOn/eOn/client/NudgedElasticBand.cpp