SolidStateNEB.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
 
#include "Eigen.h"
#include "Matter.h"
 
#include <vector>
 
namespace eonc::neb {

double solidStateJacobian(double meanVolume, int nAtoms, double weight);

bool orientCellLowerTriangular(Matrix3d &cell, AtomMatrix &positions);
 
void orientSolidStateMatter(Matter &image);

void interpolateSolidStateLinear(std::vector<Matter> &images);
 
struct JointBlock {
  AtomMatrix atomic;
  Matrix3d cell{Matrix3d::Zero()};
};

JointBlock jointDisplacement(const Matter &from, const Matter &to,
                             double jacobian);
 
double jointNorm(const JointBlock &block);

Matrix3d cellNebForce(const Matrix3d &cauchy, double volume, double jacobian,
                      const Matrix3d &externalStress);

Matrix3d finiteDifferenceCauchyStress(const Matter &image, double strainStep);

double solidStateEnthalpy(const Matter &image, const Matter &reference,
                          double pressure);

struct CartesianStep {
  AtomMatrix positions;
  Matrix3d cell{Matrix3d::Zero()};
};
 
CartesianStep solidStateCartesianStep(const Matter &image,
                                      const AtomMatrix &atomicForce,
                                      const Matrix3d &cellForce,
                                      double jacobian);
 
} // namespace eonc::neb