eonc::FIRE Class Reference

#include <FIRE.h>

Inheritance diagram for eonc::FIRE:

Public Member Functions
	FIRE (std::shared_ptr< ObjectiveFunction > a_objf, const Parameters &a_params)
	~FIRE ()=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 Attributes
double	m_dt
double	m_dt_max
double	m_max_move
size_t	m_N_min
size_t	m_N
Eigen::VectorXd	m_vel
double	m_alpha_start
double	m_alpha
double	m_f_inc
double	m_f_dec
double	m_f_a
size_t	m_iteration
eonc::log::FileScoped	m_log {"fire", "_fire.log"}

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

Detailed Description

Definition at line 19 of file FIRE.h.

Constructor & Destructor Documentation

FIRE()

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

inline

Definition at line 22 of file FIRE.h.

      : Optimizer(a_objf, OptType::FIRE, OptimizerConfig::fromParams(a_params)),
        m_dt{a_params.optimizer_options().time_step},
        m_dt_max{a_params.optimizer_options().max_time_step},
        m_max_move{a_params.optimizer_options().max_move}, m_N_min{5}, m_N{0},
        m_vel{Eigen::VectorXd::Zero(a_objf->degreesOfFreedom())},
        m_alpha_start{0.1}, m_alpha{m_alpha_start}, m_f_inc{1.1}, m_f_dec{0.5},
        m_f_a{0.99}, m_iteration{0} {}

~FIRE()

eonc::FIRE::~FIRE ( )

default

Member Function Documentation

run()

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

overridevirtual

Implements eonc::Optimizer.

Definition at line 76 of file FIRE.cpp.

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

step()

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

overridevirtual

Implements eonc::Optimizer.

Definition at line 21 of file FIRE.cpp.

                               {
  double P = 0;
  // Check convergence.
  if (m_objf->isConverged()) {
    return 1;
  }
 
  // Velocity Verlet
  Eigen::VectorXd f = -m_objf->getGradient();
  Eigen::VectorXd x = m_objf->getPositions();
 
  m_vel += f * m_dt;
  Eigen::VectorXd dx = m_vel * m_dt;
 
  dx = eonc::geometry::maxAtomMotionAppliedV(dx, a_maxMove);
  m_objf->setPositions(x + dx);
 
  f = -m_objf->getGradient();
  const double fnorm = f.norm();
  Eigen::VectorXd f_unit = Eigen::VectorXd::Zero(f.size());
  if (fnorm > 0.0) {
    f_unit = f / fnorm;
  }
 
  // FIRE
  P = f.dot(m_vel);
  m_vel = (1 - m_alpha) * m_vel + m_alpha * f_unit * m_vel.norm();
  QUILL_LOG_DEBUG(m_log,
                  "P: {:.4f}, v: {:.4f}, m_dt: {:.4f}, m_alpha: {:.4f}, N: {}",
                  P, m_vel.norm(), m_dt, m_alpha, m_N);
  if (P >= 0) {
    m_N++;
    if (m_N > m_N_min) {
      m_dt = std::min(m_dt * m_f_inc, m_dt_max);
      m_alpha = m_alpha * m_f_a;
    }
  } else {
    m_dt = m_dt * m_f_dec;
    m_vel.setZero();
    m_alpha = m_alpha_start;
    m_N = 0;
  }
 
  // add a sanity check on m_dt
  if (m_dt < 1e-6) {
    QUILL_LOG_CRITICAL(m_log, "[FIRE] [critical] m_dt is too small: {:.4f}",
                       m_dt);
    throw std::runtime_error(
        std::format("[FIRE] m_dt is too small: {:.4f}", m_dt));
  }
 
  m_iteration++;
  return m_objf->isConverged() ? 1 : 0;
}

Member Data Documentation

m_alpha

double eonc::FIRE::m_alpha

private

Definition at line 40 of file FIRE.h.

m_alpha_start

double eonc::FIRE::m_alpha_start

private

Definition at line 39 of file FIRE.h.

m_dt

double eonc::FIRE::m_dt

private

Definition at line 36 of file FIRE.h.

m_dt_max

double eonc::FIRE::m_dt_max

private

Definition at line 36 of file FIRE.h.

m_f_a

double eonc::FIRE::m_f_a

private

Definition at line 43 of file FIRE.h.

m_f_dec

double eonc::FIRE::m_f_dec

private

Definition at line 42 of file FIRE.h.

m_f_inc

double eonc::FIRE::m_f_inc

private

Definition at line 41 of file FIRE.h.

m_iteration

size_t eonc::FIRE::m_iteration

private

Definition at line 44 of file FIRE.h.

m_log

eonc::log::FileScoped eonc::FIRE::m_log {"fire", "_fire.log"}

private

Definition at line 45 of file FIRE.h.

{"fire", "_fire.log"};

m_max_move

double eonc::FIRE::m_max_move

private

Definition at line 36 of file FIRE.h.

m_N

size_t eonc::FIRE::m_N

private

Definition at line 37 of file FIRE.h.

m_N_min

size_t eonc::FIRE::m_N_min

private

Definition at line 37 of file FIRE.h.

m_vel

Eigen::VectorXd eonc::FIRE::m_vel

private

Definition at line 38 of file FIRE.h.

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

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