MDE solver for one-direction of one block. More...

#include <Propagator.h>

Inheritance diagram for Pscf::Rpg::Propagator< D >:

Public Types
typedef RField< D >	Field
	Generic field (function of position).

typedef RField< D >	WField
	Chemical potential field type.

typedef RField< D >	CField
	Monomer concentration field type.

typedef RField< D >	QField
	Propagator q-field type.

Public Member Functions
	Propagator ()
	Constructor.

	~Propagator ()
	Destructor.

void	setBlock (Block< D > &block)
	Associate this propagator with a block.

void	allocate (int ns, const Mesh< D > &mesh)
	Allocate propagator arrays.

void	reallocate (int ns)
	Reallocate memory used by this propagator.

void	solve ()
	Solve the modified diffusion equation (MDE) for this block.

void	solve (RField< D > const &head)
	Solve the MDE for a specified initial condition.

double	computeQ ()
	Compute and return partition function for the molecule.

RField< D > const &	q (int i) const
	Return const q-field at specified step by reference (after solving).

RField< D > const &	head ()
	Return q-field at beginning of block (initial condition).

RField< D > const &	tail () const
	Return q-field at end of block (after propagator is solved).

DeviceArray< cudaReal > const &	qAll ()
	Return the full array of q-fields (after propagator is solved).

Block< D > &	block ()
	Get the associated Block object by reference.

Block< D > const &	block () const
	Get the associated Block object by const reference.

int	ns () const
	Get the number of chain contour points.

bool	isAllocated () const
	Has memory been allocated for this propagator?

Public Member Functions inherited from Pscf::PropagatorTmpl< Propagator< D > >
	PropagatorTmpl ()
	Constructor.

void	setDirectionId (int directionId)
	Associate this propagator with a direction index.

void	setPartner (const Propagator< D > &partner)
	Set the partner of this propagator.

void	addSource (const Propagator< D > &source)
	Add a propagator to the list of sources for this one.

void	setIsSolved (bool isSolved)
	Set the isSolved flag to true or false.

const Propagator< D > &	source (int id) const
	Get a source propagator.

const Propagator< D > &	partner () const
	Get partner propagator.

int	directionId () const
	Get direction index for this propagator.

int	nSource () const
	Number of source / prerequisite propagators.

bool	hasPartner () const
	Does this have a partner propagator?

bool	isSolved () const
	Has the modified diffusion equation been solved?

bool	isReady () const
	Are all source propagators solved?

Protected Member Functions
void	computeHead ()
	Compute initial QField at head from tail QFields of sources.

Detailed Description

template<int D>
class Pscf::Rpg::Propagator< D >

MDE solver for one-direction of one block.

A fully initialized Propagator<D> has an association with a Block<D> that owns this propagator and its partner, and has an association with a Mesh<D> that describes a spatial grid, in addition to associations with partner and source Propagator<D> objects that are managed by the PropagatorTmpl base class template.

The associated Block<D> stores information required to numerically solve the modified diffusion equation (MDE), including the contour step size ds and all parameters that depend on ds. These quantities are set and stored by the block because their values must be the same for the two propagators owned by each block (i.e., this propagator and its partner). The algorithm used by a propagator to solve the the MDE simply repeatedly calls the step() function of the associated block, because that function has access to all the parameters used in the numerical solution.

Definition at line 52 of file rpg/solvers/Propagator.h.

Member Typedef Documentation

◆ Field

template<int D>

RField<D> Pscf::Rpg::Propagator< D >::Field

Generic field (function of position).

Definition at line 62 of file rpg/solvers/Propagator.h.

◆ WField

template<int D>

RField<D> Pscf::Rpg::Propagator< D >::WField

Chemical potential field type.

Definition at line 67 of file rpg/solvers/Propagator.h.

◆ CField

template<int D>

RField<D> Pscf::Rpg::Propagator< D >::CField

Monomer concentration field type.

Definition at line 72 of file rpg/solvers/Propagator.h.

◆ QField

template<int D>

RField<D> Pscf::Rpg::Propagator< D >::QField

Propagator q-field type.

Definition at line 77 of file rpg/solvers/Propagator.h.

Constructor & Destructor Documentation

◆ Propagator()

template<int D>

Pscf::Rpg::Propagator< D >::Propagator ( )

Constructor.

Definition at line 26 of file rpg/solvers/Propagator.tpp.

◆ ~Propagator()

template<int D>

Pscf::Rpg::Propagator< D >::~Propagator ( )

Destructor.

Definition at line 37 of file rpg/solvers/Propagator.tpp.

Member Function Documentation

◆ setBlock()

template<int D>

void Pscf::Rpg::Propagator< D >::setBlock ( Block< D > & block )

inline

Associate this propagator with a block.

Parameters

block associated Block object.

Definition at line 330 of file rpg/solvers/Propagator.h.

◆ allocate()

template<int D>

void Pscf::Rpg::Propagator< D >::allocate	(	int	ns,
		const Mesh< D > &	mesh )

Allocate propagator arrays.

Parameters

ns	number of points along chain contour
mesh	spatial discretization mesh

Definition at line 44 of file rpg/solvers/Propagator.tpp.

References Pscf::Mesh< D >::size().

◆ reallocate()

template<int D>

void Pscf::Rpg::Propagator< D >::reallocate ( int ns )

Reallocate memory used by this propagator.

This function is used when the value of ns is changed, which occurs during some parameter sweeps.

The parameter ns is the number of values of s at which q(r,s) is calculated, including the end values at the terminating vertices. This is one more than the number of contour variable steps.

Parameters

ns	number of points along chain contour

Definition at line 65 of file rpg/solvers/Propagator.tpp.

References UTIL_CHECK.

◆ solve() [1/2]

template<int D>

void Pscf::Rpg::Propagator< D >::solve ( )

Solve the modified diffusion equation (MDE) for this block.

This function computes an initial QField at the head of this propagator, and then solves the modified diffusion equation for the block to propagate from the head to the tail. The initial QField at the head is computed by pointwise multiplication of of the tail QFields of all source propagators.

Definition at line 118 of file rpg/solvers/Propagator.tpp.

References UTIL_CHECK.

◆ solve() [2/2]

template<int D>

void Pscf::Rpg::Propagator< D >::solve ( RField< D > const & head )

Solve the MDE for a specified initial condition.

This function solves the modified diffusion equation for this block with a specified initial condition, which is given by head parameter of the function. The function is intended for use in testing.

Parameters

head	initial condition of QField at head of block

Definition at line 133 of file rpg/solvers/Propagator.tpp.

References Pscf::Prdc::Cuda::VecOp::eqV(), and UTIL_CHECK.

◆ computeQ()

template<int D>

double Pscf::Rpg::Propagator< D >::computeQ ( )

Compute and return partition function for the molecule.

This function computes the partition function Q for the molecule as a spatial average of the product of the initial / head Qfield for this propagator and the final / tail Qfield of its partner.

Definition at line 150 of file rpg/solvers/Propagator.tpp.

References Pscf::Prdc::Cuda::Reduce::innerProduct(), and UTIL_THROW.

◆ q()

template<int D>

RField< D > const & Pscf::Rpg::Propagator< D >::q ( int i ) const

inline

Return const q-field at specified step by reference (after solving).

Parameters

i	step index

Definition at line 273 of file rpg/solvers/Propagator.h.

References UTIL_CHECK.

Referenced by Pscf::Rpg::Block< D >::computeConcentration(), Pscf::Rpg::Block< D >::computeStress(), Pscf::Rpg::System< D >::writeQ(), and Pscf::Rpg::System< D >::writeQSlice().

◆ head()

template<int D>

RField< D > const & Pscf::Rpg::Propagator< D >::head ( )

inline

Return q-field at beginning of block (initial condition).

Definition at line 251 of file rpg/solvers/Propagator.h.

References UTIL_CHECK.

◆ tail()

template<int D>

RField< D > const & Pscf::Rpg::Propagator< D >::tail ( ) const

inline

Return q-field at end of block (after propagator is solved).

Definition at line 262 of file rpg/solvers/Propagator.h.

References UTIL_CHECK.

Referenced by Pscf::Rpg::System< D >::writeQTail().

◆ qAll()

template<int D>

DeviceArray< cudaReal > const & Pscf::Rpg::Propagator< D >::qAll ( )

inline

Return the full array of q-fields (after propagator is solved).

Definition at line 284 of file rpg/solvers/Propagator.h.

References UTIL_CHECK.

Referenced by Pscf::Rpg::Block< D >::computeStress().

◆ block() [1/2]

template<int D>

Block< D > & Pscf::Rpg::Propagator< D >::block ( )

inline

Get the associated Block object by reference.

Definition at line 295 of file rpg/solvers/Propagator.h.

◆ block() [2/2]

template<int D>

Block< D > const & Pscf::Rpg::Propagator< D >::block ( ) const

inline

Get the associated Block object by const reference.

Definition at line 306 of file rpg/solvers/Propagator.h.

◆ ns()

template<int D>

int Pscf::Rpg::Propagator< D >::ns ( ) const

inline

Get the number of chain contour points.

Definition at line 317 of file rpg/solvers/Propagator.h.

Referenced by Pscf::Rpg::System< D >::writeQ().

◆ isAllocated()

template<int D>

bool Pscf::Rpg::Propagator< D >::isAllocated ( ) const

inline

Has memory been allocated for this propagator?

Definition at line 322 of file rpg/solvers/Propagator.h.

◆ computeHead()

template<int D>

void Pscf::Rpg::Propagator< D >::computeHead ( )

protected

Compute initial QField at head from tail QFields of sources.

Definition at line 93 of file rpg/solvers/Propagator.tpp.

References Util::DArray< T >::allocate(), Pscf::Prdc::Cuda::VecOp::eqS(), Pscf::Prdc::Cuda::VecOp::mulVMany(), and UTIL_THROW.

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

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ Field

◆ WField

◆ CField

◆ QField

Constructor & Destructor Documentation

◆ Propagator()

◆ ~Propagator()

Member Function Documentation

◆ setBlock()

◆ allocate()

◆ reallocate()

◆ solve() [1/2]

◆ solve() [2/2]

◆ computeQ()

◆ q()

◆ head()

◆ tail()

◆ qAll()

◆ block() [1/2]

◆ block() [2/2]

◆ ns()

◆ isAllocated()

◆ computeHead()