SolidStateNEB.h File Reference

#include "Eigen.h"
#include "Matter.h"
#include <vector>

Go to the source code of this file.

Classes
struct	eonc::neb::JointBlock
struct	eonc::neb::CartesianStep
	One steepest step in Cartesian coordinates and the cell matrix. More...

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.
namespace	eonc::neb

Functions
double	eonc::neb::solidStateJacobian (double meanVolume, int nAtoms, double weight)
	J = (V/N)^{1/3} * N^{1/2} * weight, with V the mean endpoint volume.
bool	eonc::neb::orientCellLowerTriangular (Matrix3d &cell, AtomMatrix &positions)
	Rotate the lab frame so the cell is lower triangular: the first lattice vector lies on x and the second lies in the xy plane.
void	eonc::neb::orientSolidStateMatter (Matter &image)
void	eonc::neb::interpolateSolidStateLinear (std::vector< Matter > &images)
	Replace interior images by a fractional linear interpolation of the oriented endpoints.
JointBlock	eonc::neb::jointDisplacement (const Matter &from, const Matter &to, double jacobian)
	Displacement of to relative to from in the joint metric.
double	eonc::neb::jointNorm (const JointBlock &block)
Matrix3d	eonc::neb::cellNebForce (const Matrix3d &cauchy, double volume, double jacobian, const Matrix3d &externalStress)
	NEB force on the Jacobian-scaled strain.
Matrix3d	eonc::neb::finiteDifferenceCauchyStress (const Matter &image, double strainStep)
	Central difference of the potential energy on the six lower strain components.
double	eonc::neb::solidStateEnthalpy (const Matter &image, const Matter &reference, double pressure)
	Potential energy plus P : (h0^{-1} (h-h0)) * V0.
CartesianStep	eonc::neb::solidStateCartesianStep (const Matter &image, const AtomMatrix &atomicForce, const Matrix3d &cellForce, double jacobian)