eonc::SteepestDescent Class Reference

#include <SteepestDescent.h>

Inheritance diagram for eonc::SteepestDescent:

Public Member Functions
	SteepestDescent (std::shared_ptr< ObjectiveFunction > a_objf, const Parameters &a_params)
	~SteepestDescent ()=default
int	step (double a_maxMove) override
int	run (size_t a_maxIterations, double a_maxMove) override
Public Member Functions inherited from eonc::Optimizer
	Optimizer (std::shared_ptr< ObjectiveFunction > a_objf, const OptimizerConfig &a_config)
	Optimizer (std::shared_ptr< ObjectiveFunction > a_objf, OptType a_optype, const OptimizerConfig &a_config)
	Optimizer (std::shared_ptr< ObjectiveFunction > a_objf, const Parameters &a_params)
	Optimizer (std::shared_ptr< ObjectiveFunction > a_objf, OptType a_optype, const Parameters &a_params)
virtual	~Optimizer ()=default

Private Member Functions
Eigen::VectorXd	getStep (const Eigen::VectorXd &a_f)

Private Attributes
eonc::log::FileScoped	m_log {"sd", "_sd.log"}
size_t	iteration {0}
Eigen::VectorXd	m_rPrev
Eigen::VectorXd	m_fPrev

Additional Inherited Members
Protected Attributes inherited from eonc::Optimizer
const OptimizerConfig	m_optConfig
std::shared_ptr< ObjectiveFunction >	m_objf

Detailed Description

Definition at line 24 of file SteepestDescent.h.

Constructor & Destructor Documentation

SteepestDescent()

eonc::SteepestDescent::SteepestDescent ( std::shared_ptr< ObjectiveFunction > a_objf, const Parameters & a_params )

inline

Definition at line 26 of file SteepestDescent.h.

      : Optimizer(a_objf, OptType::SD, OptimizerConfig::fromParams(a_params)),
        m_rPrev{Eigen::VectorXd::Zero(a_objf->degreesOfFreedom())},
        m_fPrev{Eigen::VectorXd::Zero(a_objf->degreesOfFreedom())} {}

~SteepestDescent()

eonc::SteepestDescent::~SteepestDescent ( )

default

Member Function Documentation

getStep()

Eigen::VectorXd eonc::SteepestDescent::getStep ( const Eigen::VectorXd & a_f )

private

run()

int eonc::SteepestDescent::run ( size_t a_maxIterations, double a_maxMove )

overridevirtual

Implements eonc::Optimizer.

Definition at line 49 of file SteepestDescent.cpp.

                                                                {
  while (!m_objf->isConverged() && iteration < a_maxIteration) {
    step(a_maxMove);
  }
  return m_objf->isConverged() ? 1 : 0;
}

step()

int eonc::SteepestDescent::step ( double a_maxMove )

overridevirtual

Implements eonc::Optimizer.

Definition at line 20 of file SteepestDescent.cpp.

                                          {
  Eigen::VectorXd r = m_objf->getPositions();
  Eigen::VectorXd f = -m_objf->getGradient();
 
  Eigen::VectorXd dr;
  double alpha = m_optConfig.opts.sd.alpha;
  if (m_optConfig.opts.sd.two_point && iteration > 0) {
    Eigen::VectorXd dx = m_objf->difference(r, m_rPrev);
    Eigen::VectorXd dg = -f + m_fPrev;
    alpha = eonc::safemath::safe_div(dx.dot(dx), dx.dot(dg), 0.0);
    if (alpha < 0) {
      alpha = m_optConfig.opts.sd.alpha;
    }
    QUILL_LOG_DEBUG(m_log, "[SD] alpha: {:.4e}", alpha);
  }
 
  dr = alpha * f;
  dr = eonc::geometry::maxAtomMotionAppliedV(dr, a_maxMove);
 
  m_objf->setPositions(r + dr);
 
  m_rPrev = r;
  m_fPrev = f;
 
  iteration++;
 
  return m_objf->isConverged() ? 1 : 0;
}

Member Data Documentation

iteration

size_t eonc::SteepestDescent::iteration {0}

private

Definition at line 39 of file SteepestDescent.h.

{0};

m_fPrev

Eigen::VectorXd eonc::SteepestDescent::m_fPrev

private

Definition at line 41 of file SteepestDescent.h.

m_log

eonc::log::FileScoped eonc::SteepestDescent::m_log {"sd", "_sd.log"}

private

Definition at line 37 of file SteepestDescent.h.

{"sd", "_sd.log"};

m_rPrev

Eigen::VectorXd eonc::SteepestDescent::m_rPrev

private

Definition at line 40 of file SteepestDescent.h.

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

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