eonc::neb::OnsagerMachlupSpring Struct Reference

Onsager-Machlup action-based springs (Mandelli & Parrinello 2021). More...

#include <NEBSpringForce.h>

Public Member Functions
SpringResult	compute (long i, const AtomMatrix &tangent, const AtomMatrix &posNext, const AtomMatrix &posPrev, const AtomMatrix &pos, const std::shared_ptr< Matter > &image) const

Public Attributes
double	base_k
std::vector< AtomMatrix >	L_vecs

Detailed Description

Onsager-Machlup action-based springs (Mandelli & Parrinello 2021).

Definition at line 48 of file NEBSpringForce.h.

Member Function Documentation

compute()

SpringResult eonc::neb::OnsagerMachlupSpring::compute	(	long	i,
		const AtomMatrix &	tangent,
		const AtomMatrix &	posNext,
		const AtomMatrix &	posPrev,
		const AtomMatrix &	pos,
		const std::shared_ptr< Matter > &	image ) const

Definition at line 46 of file NEBSpringForce.cpp.

                                                                        {
  // Mandelli Eq. 13: k * ( R(i+1) + R(i-1) - 2R(i) + L(i+1) - L(i) )
  AtomMatrix diff =
      image->pbc(posNext + posPrev - 2.0 * pos + L_vecs[i + 1] - L_vecs[i]);
  AtomMatrix f_om_vec = base_k * diff;
 
  // Mandelli Eq. 15: Project onto tangent
  SpringResult result;
  result.forceSpringPar = matDot(f_om_vec, tangent) * tangent;
  result.forceSpring = AtomMatrix::Zero(tangent.rows(), tangent.cols());
  return result;
}

Member Data Documentation

base_k

double eonc::neb::OnsagerMachlupSpring::base_k

Definition at line 49 of file NEBSpringForce.h.

L_vecs

std::vector<AtomMatrix> eonc::neb::OnsagerMachlupSpring::L_vecs

Definition at line 50 of file NEBSpringForce.h.

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

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