Pscf::Rp::LMBdStep< D, T > Class Template Reference

Leimkuhler-Matthews Brownian dynamics stepper. More...

#include <LMBdStep.h>

Inheritance diagram for Pscf::Rp::LMBdStep< D, T >:

Public Member Functions
void	readParameters (std::istream &in) override
	Read body of parameter file block.
void	setup () override
	Setup before simulation loop.
bool	step () override
	Take a single Brownian dynamics step.

Protected Member Functions
	LMBdStep (typename T::BdSimulator &simulator)
	Constructor.

Detailed Description

template<int D, class T>
class Pscf::Rp::LMBdStep< D, T >

Leimkuhler-Matthews Brownian dynamics stepper.

The Leimkuhler-Matthews step algorithm differs from an explicit Euler algorithm in that it uses a random displacement that is given by a sum of random numbers generated at this step and the previous step.

References:

• B. Vorselaars, J. Chemical Physics, 158 114117 (2023) [ https://doi.org/10.1063/5.0131183 ]
• B. Leimkuhler and C. Matthews, Applied Mathematics Research Express, Issue 1, pages 34-56 (2013) [ https://doi.org/10.1093/amrx/abs010 ]
• B. Leimkuhler and C. Matthews, J. Chemical Physics, vol. 138, 174102 (2013) [ https://doi.org/10.1063/1.4802990 ]

Specializations of this class template are used as base classes for two closely analogous class templates, both also named LmBdStep, that are defined in Rpc and Rpg namespaces and used in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

• D : dimension
• T : Types class, Rpc::Types<D> or Rpg::Types<D>

See also

Manual Page

Definition at line 51 of file fts/brownian/LMBdStep.h.

Constructor & Destructor Documentation

LMBdStep()

template<int D, class T>

Pscf::Rp::LMBdStep< D, T >::LMBdStep ( typename T::BdSimulator & simulator )

protected

Constructor.

Parameters

simulator

parent BdSimulator object

Definition at line 25 of file LMBdStep.tpp.

References Util::ParamComposite::setClassName().

Member Function Documentation

readParameters()

template<int D, class T>

void Pscf::Rp::LMBdStep< D, T >::readParameters ( std::istream & in )

override

Read body of parameter file block.

Parameters

in	input parameter stream

Definition at line 40 of file LMBdStep.tpp.

References Util::ParamComposite::read().

setup()

template<int D, class T>

void Pscf::Rp::LMBdStep< D, T >::setup ( )

override

Setup before simulation loop.

Definition at line 94 of file LMBdStep.tpp.

References UTIL_CHECK.

step()

template<int D, class T>

bool Pscf::Rp::LMBdStep< D, T >::step ( )

override

Take a single Brownian dynamics step.

Returns

true if compressor converged, false otherwise

Definition at line 120 of file LMBdStep.tpp.

References Pscf::VecOp::addEqVc(), Pscf::VecOp::addVV(), Pscf::VecOp::eqV(), and UTIL_CHECK.

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

• fts/brownian/LMBdStep.h
• LMBdStep.tpp