eonc::Quickmin Class Reference

#include <Quickmin.h>

Inheritance diagram for eonc::Quickmin:

Public Member Functions
	Quickmin (std::shared_ptr< ObjectiveFunction > a_objf, const Parameters &a_params)
	~Quickmin ()=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
Eigen::VectorXd	m_vel
size_t	m_iteration
size_t	m_max_iter
eonc::log::FileScoped	m_log {"quickmin", "_quickmin.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 22 of file Quickmin.h.

Constructor & Destructor Documentation

Quickmin()

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

inline

Definition at line 25 of file Quickmin.h.

      : Optimizer(a_objf, OptType::QM, 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_vel{Eigen::VectorXd::Zero(a_objf->degreesOfFreedom())},
        m_iteration{0},
        m_max_iter{a_params.optimizer_options().max_iterations} {}

~Quickmin()

eonc::Quickmin::~Quickmin ( )

default

Member Function Documentation

run()

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

overridevirtual

Implements eonc::Optimizer.

Definition at line 47 of file Quickmin.cpp.

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

step()

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

overridevirtual

Implements eonc::Optimizer.

Definition at line 19 of file Quickmin.cpp.

                                   {
  Eigen::VectorXd force = -m_objf->getGradient();
  const double fn = force.norm();
  if (!(fn > 0.0) || !std::isfinite(fn)) {
    ++m_iteration;
    return 1;
  }
  if (m_optConfig.opts.quickmin.steepest_descent) {
    m_vel.setZero();
  } else {
    if (m_vel.dot(force) < 0) {
      m_vel.setZero();
    } else {
      const Eigen::VectorXd f_unit = force / fn;
      m_vel = m_vel.dot(f_unit) * f_unit;
    }
  }
 
  m_vel += force * m_dt;
  Eigen::VectorXd dr = eonc::geometry::maxAtomMotionAppliedV(
      m_vel * m_dt,
      a_maxMove); // used to be m_optConfig.opts.max_time_step
  QUILL_LOG_INFO(m_log, "{} M_Vel.norm() is {}", m_iteration, m_vel.norm());
  m_objf->setPositions(m_objf->getPositions() + dr);
  m_iteration++;
  return m_objf->isConverged() ? 1 : 0;
}

Member Data Documentation

m_dt

double eonc::Quickmin::m_dt

private

Definition at line 40 of file Quickmin.h.

m_dt_max

double eonc::Quickmin::m_dt_max

private

Definition at line 40 of file Quickmin.h.

m_iteration

size_t eonc::Quickmin::m_iteration

private

Definition at line 42 of file Quickmin.h.

m_log

eonc::log::FileScoped eonc::Quickmin::m_log {"quickmin", "_quickmin.log"}

private

Definition at line 43 of file Quickmin.h.

{"quickmin", "_quickmin.log"};

m_max_iter

size_t eonc::Quickmin::m_max_iter

private

Definition at line 42 of file Quickmin.h.

m_max_move

double eonc::Quickmin::m_max_move

private

Definition at line 40 of file Quickmin.h.

m_vel

Eigen::VectorXd eonc::Quickmin::m_vel

private

Definition at line 41 of file Quickmin.h.

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

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