Solve a sequence of SCFT problems along a line in parameter space. More...

#include <Sweep.h>

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

Public Member Functions
void	setSystem (typename T::System &system)
	Set association with parent system.
virtual void	readParameters (std::istream &in)
	Read parameters from param file.
Public Member Functions inherited from Pscf::SweepTmpl< T::BasisFieldState >
virtual void	sweep ()
	Iterate to solution.
void	addParameterType (std::string name, int nId, ParameterModifier &modifier)
	Declare a specialized parameter type.
void	addParameterTypes (GArray< ParameterType > paramTypes)
	Declare an array of specialized sweep parameter types.
Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.
	ParamComposite (const ParamComposite &other)
	Copy constructor.
	ParamComposite (int capacity)
	Constructor.
virtual	~ParamComposite ()
	Virtual destructor.
void	resetParam ()
	Resets ParamComposite to its empty state.
virtual void	readParam (std::istream &in)
	Read the parameter file block.
virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.
virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream.
virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive.
virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite.
virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines.
virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive.
void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true.
void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite.
void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite.
template<typename Type>
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter.
template<typename Type>
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter.
template<typename Type>
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.
template<typename Type>
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read a required FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read an optional FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array.
template<typename Type>
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter.
template<typename Type>
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix.
template<typename Type>
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter.
Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket.
End &	readEnd (std::istream &in)
	Add and read the closing bracket.
Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line.
void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite.
void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired)
	Add and load an FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size)
	Add and load a required FSArray < Type > array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter.
void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array.
Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket.
End &	addEnd ()
	Add a closing bracket.
Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line.
std::string	className () const
	Get class name string.
bool	isRequired () const
	Is this ParamComposite required in the input file?
bool	isActive () const
	Is this parameter active?
Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor.
void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level.
std::string	indent () const
	Return indent string for this object (string of spaces).
template<class Archive>
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string.
Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor.
Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor.
	MpiFileIo (const MpiFileIo &other)
	Copy constructor.
bool	isIoProcessor () const
	Can this processor do file I/O ?

Protected Member Functions
	Sweep ()
	Default constructor.
	Sweep (typename T::System &system)
	Constructor, creates assocation with parent system.
	~Sweep ()
	Destructor.
virtual void	checkAllocation (typename T::BasisFieldState &state)
	Check allocation of fields in one state, allocate if necessary.
virtual void	setup ()
	Setup operation at the beginning of a sweep.
virtual void	setParameters (double sNew)=0
	Set system parameters to new values.
virtual void	extrapolate (double sNew)
	Create a guess for adjustable variables by continuation.
virtual int	solve (bool isContinuation)
	Call current iterator to solve SCFT problem.
virtual void	reset ()
	Reset system to previous solution after iterature failure.
virtual void	getSolution ()
	Update state(0) and output data after successful convergence.
virtual void	cleanup ()
	Cleanup operation at the beginning of a sweep.
bool	hasSystem ()
	Does an association with the parent system exist?
T::System &	system ()
	Return the parent system by reference.
Protected Member Functions inherited from Pscf::SweepTmpl< T::BasisFieldState >
	SweepTmpl (int historyCapacity)
	Constructor (protected).
	~SweepTmpl ()
	Destructor.
T::BasisFieldState &	state (int i)
	Get reference to a stored state, with i=0 being most recent.
double	s (int i) const
	Get the value of s for a stored solution, with i = 0 most recent.
double	c (int i) const
	Get a coefficient of a previous state in a continuation.
int	historySize () const
	Get the current number of stored previous states.
int	historyCapacity () const
	Get the maximum number of stored previous states.
int	nAccept () const
	Get the number of converged solutions accepted thus far.
void	initialize ()
	Initialize variables that track history of solutions.
void	setCoefficients (double sNew)
	Compute coefficients of previous states for continuation.
void	setClassName (const char *className)
	Set class name string.
void	setIsRequired (bool isRequired)
	Set or unset the isActive flag.
void	setIsActive (bool isActive)
	Set or unset the isActive flag.
void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component.
void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array.
template<typename Type>
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter.
template<typename Type>
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true)
	Add (but do not read) a FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array.
template<typename Type>
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter.
Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor.
	ParamComponent (const ParamComponent &other)
	Copy constructor.

Protected Attributes
bool	writeCRGrid_
	Should concentration fields be written to file in r-grid format?
bool	writeCBasis_
	Should concentration fields be written to file in basis format?
bool	writeWRGrid_
	Should converged w fields be written to file in r-grid format?
Protected Attributes inherited from Pscf::SweepTmpl< T::BasisFieldState >
int	ns_
	Number of steps.
std::string	baseFileName_
	Base name for output files.
GArray< ParameterType >	parameterTypes_
	Array of specialized parameter types.

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.
typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.
Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false.
static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent.
static bool	echo ()
	Get echo parameter.

Detailed Description

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

Solve a sequence of SCFT problems along a line in parameter space.

Instantiations of this class template are used as base classes for two closely analogous class templates, also named Sweep, 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 39 of file rp/scft/sweep/Sweep.h.

Constructor & Destructor Documentation

◆ Sweep() [1/2]

template<int D, class T>

Pscf::Rp::Sweep< D, T >::Sweep ( )

protected

Default constructor.

Definition at line 34 of file Sweep.tpp.

References writeCBasis_, writeCRGrid_, and writeWRGrid_.

◆ Sweep() [2/2]

template<int D, class T>

Pscf::Rp::Sweep< D, T >::Sweep ( typename T::System & system )

protected

Constructor, creates assocation with parent system.

Parameters

system parent system

Definition at line 46 of file Sweep.tpp.

References writeCBasis_, writeCRGrid_, and writeWRGrid_.

◆ ~Sweep()

template<int D, class T>

Pscf::Rp::Sweep< D, T >::~Sweep ( )

protected

Destructor.

Definition at line 64 of file Sweep.tpp.

Member Function Documentation

◆ setSystem()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::setSystem ( typename T::System & system )

Set association with parent system.

Call for objects created with default constructor.

Parameters

system parent system

Definition at line 71 of file Sweep.tpp.

References system().

◆ readParameters()

template<int D, class T>

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

virtual

Read parameters from param file.

Parameters

in	parameter file input stream

Reimplemented from Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 78 of file Sweep.tpp.

References Pscf::SweepTmpl< typename T::BasisFieldState >::readParameters().

◆ checkAllocation()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::checkAllocation ( typename T::BasisFieldState & state )

protectedvirtual

Check allocation of fields in one state, allocate if necessary.

Parameters

state stored state of the system

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 93 of file Sweep.tpp.

References hasSystem(), Pscf::SweepTmpl< T::BasisFieldState >::state(), and UTIL_CHECK.

◆ setup()

template<int D, class T>

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

protectedvirtual

Setup operation at the beginning of a sweep.

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 105 of file Sweep.tpp.

◆ setParameters()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::setParameters ( double sNew )

protectedpure virtual

Set system parameters to new values.

Parameters

sNew	contour variable value for new trial solution.

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 124 of file Sweep.tpp.

◆ extrapolate()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::extrapolate ( double sNew )

protectedvirtual

Create a guess for adjustable variables by continuation.

The "adjustable variables" in a standard SCFT problem are w field values and adjustable unit cell parameters, i.e., variables that are adjusted by the iterator.

Parameters

sNew	contour variable value for new trial solution.

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 134 of file Sweep.tpp.

References Pscf::SweepTmpl< T::BasisFieldState >::historySize(), Pscf::SweepTmpl< typename T::BasisFieldState >::historySize(), and UTIL_CHECK.

◆ solve()

template<int D, class T>

int Pscf::Rp::Sweep< D, T >::solve ( bool isContinuation )

protectedvirtual

Call current iterator to solve SCFT problem.

Parameters

isContinuation true iff is continuation in a sweep

Returns: 0 for sucessful solution, 1 on failure to converge

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 236 of file Sweep.tpp.

References system().

◆ reset()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::reset ( )

protectedvirtual

Reset system to previous solution after iterature failure.

The implementation of this function should reset the system state to correspond to that stored in state(0), i.e., the previous converged solution.

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 246 of file Sweep.tpp.

References Pscf::SweepTmpl< typename T::BasisFieldState >::state(), and system().

◆ getSolution()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::getSolution ( )

protectedvirtual

Update state(0) and output data after successful convergence.

The implementation of this function should copy the current system state into state(0) and output any desired information about the current converged solution.

Implements Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 260 of file Sweep.tpp.

References Pscf::SweepTmpl< typename T::BasisFieldState >::state(), and system().

◆ cleanup()

template<int D, class T>

void Pscf::Rp::Sweep< D, T >::cleanup ( )

protectedvirtual

Cleanup operation at the beginning of a sweep.

Reimplemented from Pscf::SweepTmpl< T::BasisFieldState >.

Definition at line 349 of file Sweep.tpp.

◆ hasSystem()

template<int D, class T>

bool Pscf::Rp::Sweep< D, T >::hasSystem ( )

inlineprotected

Does an association with the parent system exist?

Definition at line 143 of file rp/scft/sweep/Sweep.h.

Referenced by checkAllocation().

◆ system()

template<int D, class T>

T::System & Pscf::Rp::Sweep< D, T >::system ( )

inlineprotected

Return the parent system by reference.

Definition at line 149 of file rp/scft/sweep/Sweep.h.

References UTIL_CHECK.

Referenced by getSolution(), reset(), setSystem(), and solve().

Member Data Documentation

◆ writeCRGrid_

template<int D, class T>

bool Pscf::Rp::Sweep< D, T >::writeCRGrid_

protected

Should concentration fields be written to file in r-grid format?

Definition at line 162 of file rp/scft/sweep/Sweep.h.

Referenced by Sweep(), and Sweep().

◆ writeCBasis_

template<int D, class T>

bool Pscf::Rp::Sweep< D, T >::writeCBasis_

protected

Should concentration fields be written to file in basis format?

Definition at line 167 of file rp/scft/sweep/Sweep.h.

Referenced by Sweep(), and Sweep().

◆ writeWRGrid_

template<int D, class T>

bool Pscf::Rp::Sweep< D, T >::writeWRGrid_

protected

Should converged w fields be written to file in r-grid format?

Definition at line 172 of file rp/scft/sweep/Sweep.h.

Referenced by Sweep(), and Sweep().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Sweep() [1/2]

◆ Sweep() [2/2]

◆ ~Sweep()

Member Function Documentation

◆ setSystem()

◆ readParameters()

◆ checkAllocation()

◆ setup()

◆ setParameters()

◆ extrapolate()

◆ solve()

◆ reset()

◆ getSolution()

◆ cleanup()

◆ hasSystem()

◆ system()

Member Data Documentation

◆ writeCRGrid_

◆ writeCBasis_

◆ writeWRGrid_