eonc::XtsciMinMode Class Reference

Lowest-mode rotation through a rgsaddle minimum-mode session. More...

#include <XtsciMinMode.h>

Inheritance diagram for eonc::XtsciMinMode:

Public Member Functions
	XtsciMinMode (std::shared_ptr< Matter > matter, const Parameters &params, std::shared_ptr< Potential > pot)
	~XtsciMinMode () override
	XtsciMinMode (const XtsciMinMode &)=delete
XtsciMinMode &	operator= (const XtsciMinMode &)=delete
void	compute (std::shared_ptr< Matter > matter, AtomMatrix initialDirection) override
double	getEigenvalue () override
AtomMatrix	getEigenvector () override
Public Member Functions inherited from eonc::LowestEigenmode
	LowestEigenmode (std::shared_ptr< Potential > potPassed, const Parameters &parameters)
virtual	~LowestEigenmode ()=default
virtual void	evaluateWithProbe (const std::shared_ptr< Matter > &centre, const AtomMatrix &direction)
	Evaluates a dirty centre together with the first displaced image the next compute(centre, direction) needs, as one batch, when the potential batches (calculator groups, a batched model).

Private Attributes
double	m_eigenvalue {0.0}
AtomMatrix	m_eigenvector
AtomMatrix	m_fixed
RgsaddleMinMode *	m_session {nullptr}
long	m_sessionAtoms {0}

Additional Inherited Members
Public Attributes inherited from eonc::LowestEigenmode
long	totalForceCalls {0}
double	statsTorque {0.0}
double	statsCurvature {0.0}
double	statsAngle {0.0}
long	statsRotations {0}
long	totalIterations {0}
Static Public Attributes inherited from eonc::LowestEigenmode
static const char	MINMODE_DIMER [] = "dimer"
static const char	MINMODE_GPRDIMER [] = "gprdimer"
static const char	MINMODE_LANCZOS [] = "lanczos"
static const char	MINMODE_DAVIDSON [] = "davidson"
static const char	MINMODE_XTSCI [] = "xtsci"
Protected Attributes inherited from eonc::LowestEigenmode
std::shared_ptr< Potential >	pot
const Parameters &	params

Detailed Description

Lowest-mode rotation through a rgsaddle minimum-mode session.

The session is created with a zero translation cap so the climb stays in MinModeSaddleSearch.

Definition at line 23 of file XtsciMinMode.h.

Constructor & Destructor Documentation

XtsciMinMode() [1/2]

eonc::XtsciMinMode::XtsciMinMode	(	std::shared_ptr< Matter >	matter,
		const Parameters &	params,
		std::shared_ptr< Potential >	pot )

Definition at line 84 of file XtsciMinMode.cpp.

    : LowestEigenmode(pot, params) {
  if (matter) {
    m_eigenvector = AtomMatrix::Zero(matter->numberOfAtoms(), 3);
  }
}

~XtsciMinMode()

eonc::XtsciMinMode::~XtsciMinMode ( )

override

Definition at line 204 of file XtsciMinMode.cpp.

                            {
  if (m_session != nullptr) {
    rgsaddle_minmode_free(m_session);
  }
}

XtsciMinMode() [2/2]

eonc::XtsciMinMode::XtsciMinMode ( const XtsciMinMode & )

delete

Member Function Documentation

compute()

void eonc::XtsciMinMode::compute ( std::shared_ptr< Matter > matter, AtomMatrix initialDirection )

overridevirtual

Implements eonc::LowestEigenmode.

Definition at line 93 of file XtsciMinMode.cpp.

                                                        {
  if (!matter) {
    throw std::runtime_error("xtsci min-mode requires a geometry");
  }
  rgsaddle_version_t stamp{};
  checkStatus(rgsaddle_abi_stamp(&stamp), "rgsaddle_abi_stamp");
  if (stamp.major != RGSADDLE_ABI_MAJOR) {
    throw std::runtime_error("incompatible rgsaddle ABI");
  }
  const auto nAtoms = matter->numberOfAtoms();
  if (initialDirection.rows() != nAtoms || initialDirection.cols() != 3) {
    throw std::runtime_error("xtsci min-mode direction shape");
  }
  // A direction without a norm names no mode. The host dimer normalizes it
  // to zero and reports a zero curvature along it; rgsaddle refuses such a
  // mode, so the estimate is the same here without a session call.
  if (!(initialDirection.norm() > 1.0e-14)) {
    m_eigenvector = AtomMatrix::Zero(nAtoms, 3);
    m_eigenvalue = 0.0;
    statsCurvature = 0.0;
    statsRotations = 0;
    totalIterations += 1;
    return;
  }
  const AtomMatrix saved = matter->getPositions();
  m_fixed = saved;
  const auto &dim = params.dimer_options();
  rgsaddle_minmode_config_t config{};
  config.version = RGSADDLE_VERSION_INIT;
  config.flags = 0;
  // Dimer rotation. Lanczos is the same session with kind Lanczos.
  const bool lanczos = params.saddle_search_options().minmode_method ==
                       LowestEigenmode::MINMODE_LANCZOS;
  config.kind = lanczos ? RGSADDLE_MINMODE_LANCZOS : RGSADDLE_MINMODE_DIMER;
  config.method = params.optimizer_options().xtsci.method == "lbfgs"
                      ? RGSADDLE_METHOD_LBFGS
                      : RGSADDLE_METHOD_FIRE;
  // dr is the finite-difference length in Angstrom, the separation the
  // host dimer and Lanczos use; rotation_angle is a rotation trial angle
  // in radians and does not belong here.
  const double fd = params.main_options().finiteDifference;
  config.dr = fd > 0.0 ? fd : 1.0e-3;
  config.rotation_tol = dim.torque_min;
  config.max_rotations = std::max<long>(1, dim.rotations_max);
  config.krylov_dim = 12;
  config.force_tol = 0.0;
  // Zero cap: rotation only. The climb uses the host optimizer.
  config.max_move = 0.0;
#if RGSADDLE_ABI_MINOR >= 5
  config.rotation_angle_tol = eonc::helpers::pi * dim.converged_angle / 180.0;
  config.difference =
      parseFdScheme(params.hessian_options().fd_scheme) == FdScheme::OneSided
          ? RGSADDLE_DIFFERENCE_FORWARD
          : RGSADDLE_DIFFERENCE_CENTRAL;
#endif
 
  Matter probe(*matter);
  MinModeUser ctx{matter.get(), &probe, &m_fixed};
  const size_t callsBefore = matter->getPotentialCalls();
  rgsaddle_report_t report{};
  std::vector<double> mode(static_cast<size_t>(3 * nAtoms), 0.0);
#if RGSADDLE_ABI_MINOR >= 5
  // One session for the whole search: the refreshed mode seeds the next
  // estimate, and the host's gradient at the centre is handed over so the
  // session does not evaluate the centre again.
  if (m_session != nullptr && m_sessionAtoms != nAtoms) {
    rgsaddle_minmode_free(m_session);
    m_session = nullptr;
  }
  if (m_session == nullptr) {
    m_session = rgsaddle_minmode_create(&config, nAtoms, saved.data(),
                                        initialDirection.data());
    if (m_session == nullptr) {
      throw std::runtime_error("rgsaddle_minmode_create failed");
    }
    m_sessionAtoms = nAtoms;
  } else if (initialDirection != m_eigenvector) {
    checkStatus(rgsaddle_minmode_set_mode(m_session, initialDirection.data()),
                "rgsaddle_minmode_set_mode");
  }
  const AtomMatrix gradient = -matter->getForces();
  checkStatus(
      rgsaddle_minmode_set_position(m_session, saved.data(), gradient.data()),
      "rgsaddle_minmode_set_position");
  const int rc =
      xts_minmode_estimate(m_session, surfaceCallback, &ctx, &report);
  checkStatus(rc, "rgsaddle_minmode_estimate");
  checkStatus(rgsaddle_minmode_mode(m_session, mode.data()),
              "rgsaddle_minmode_mode");
#else
  RgsaddleMinMode *session = rgsaddle_minmode_create(
      &config, nAtoms, saved.data(), initialDirection.data());
  if (session == nullptr) {
    throw std::runtime_error("rgsaddle_minmode_create failed");
  }
  const int rc = rgsaddle_minmode_step(session, surfaceCallback, &ctx, &report);
  const int modeRc = rgsaddle_minmode_mode(session, mode.data());
  rgsaddle_minmode_free(session);
  checkStatus(rc, "rgsaddle_minmode_step");
  checkStatus(modeRc, "rgsaddle_minmode_mode");
#endif
  m_eigenvector = AtomMatrix::Map(mode.data(), nAtoms, 3);
  m_eigenvalue = report.curvature;
  statsCurvature = report.curvature;
  statsRotations = report.rotations;
  totalIterations += 1;
  totalForceCalls +=
      static_cast<long>(matter->getPotentialCalls() - callsBefore);
}

getEigenvalue()

double eonc::XtsciMinMode::getEigenvalue ( )

overridevirtual

Implements eonc::LowestEigenmode.

Definition at line 210 of file XtsciMinMode.cpp.

{ return m_eigenvalue; }

getEigenvector()

AtomMatrix eonc::XtsciMinMode::getEigenvector ( )

overridevirtual

Implements eonc::LowestEigenmode.

Definition at line 212 of file XtsciMinMode.cpp.

{ return m_eigenvector; }

operator=()

XtsciMinMode & eonc::XtsciMinMode::operator= ( const XtsciMinMode & )

delete

Member Data Documentation

m_eigenvalue

double eonc::XtsciMinMode::m_eigenvalue {0.0}

private

Definition at line 37 of file XtsciMinMode.h.

{0.0};

m_eigenvector

AtomMatrix eonc::XtsciMinMode::m_eigenvector

private

Definition at line 38 of file XtsciMinMode.h.

m_fixed

AtomMatrix eonc::XtsciMinMode::m_fixed

private

Definition at line 39 of file XtsciMinMode.h.

m_session

RgsaddleMinMode* eonc::XtsciMinMode::m_session {nullptr}

private

Definition at line 41 of file XtsciMinMode.h.

{nullptr};

m_sessionAtoms

long eonc::XtsciMinMode::m_sessionAtoms {0}

private

Definition at line 42 of file XtsciMinMode.h.

{0};

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

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