eonc::neb::DNEB_Projection Struct Reference

Trygubenko & Wales, JCP 120:2082, 2004. More...

#include <NEBProjection.h>

Public Member Functions
AtomMatrix	project (const ImageForceData &d) const

Public Attributes
bool	use_switching {false}

Detailed Description

Trygubenko & Wales, JCP 120:2082, 2004.

Doubly-nudged elastic band: NEB projection + perpendicular spring correction. use_switching is spring.doubly_nudged_switching.

Definition at line 45 of file NEBProjection.h.

Member Function Documentation

project()

AtomMatrix eonc::neb::DNEB_Projection::project

(

const ImageForceData &

d

)

const

Definition at line 26 of file NEBProjection.cpp.

                                                                 {
  AtomMatrix fPerp = eonc::neb::forcePerp(d.force, d.tangent);
  AtomMatrix forceDNEB = computeDNEBComponent(d.springResult.forceSpring,
                                              d.tangent, fPerp, use_switching);
  return d.springResult.forceSpringPar + fPerp + forceDNEB;
}

Member Data Documentation

use_switching

bool eonc::neb::DNEB_Projection::use_switching {false}

Definition at line 46 of file NEBProjection.h.

{false};

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

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