eonc::detail Namespace Reference

Functions
template<typename Solver>
DimerRotationResult	runRotationSolver (const std::shared_ptr< Matter > &matter, const Parameters &params, const std::shared_ptr< Potential > &pot, const AtomMatrix &initialDirection)

Function Documentation

runRotationSolver()

template<typename Solver>

DimerRotationResult eonc::detail::runRotationSolver ( const std::shared_ptr< Matter > & matter, const Parameters & params, const std::shared_ptr< Potential > & pot, const AtomMatrix & initialDirection )

nodiscard

Definition at line 48 of file DimerRotationDispatch.h.

                                                                             {
  Solver solver(matter, params, pot);
  solver.compute(matter, initialDirection);
  DimerRotationResult out;
  out.eigenvector = solver.getEigenvector();
  out.eigenvalue = solver.getEigenvalue();
  out.forceCalls = solver.totalForceCalls;
  out.rotations = solver.statsRotations;
  if constexpr (std::is_same_v<Solver, LORRotation>) {
    out.converged = solver.convergedOnResidual;
  } else {
    out.converged = true;
  }
  return out;
}