Base class for iterative solvers for SCF equations. More...

#include <Iterator.h>

Inheritance diagram for Pscf::Rpc::Iterator< D >:

Public Member Functions
	Iterator ()
	Default constructor.
	Iterator (System< D > &system)
	Constructor.
	~Iterator ()
	Destructor.
virtual int	solve (bool isContinuation)=0
	Iterate to solution.
virtual void	outputTimers (std::ostream &out) const =0
	Log output timing results.
virtual void	clearTimers ()=0
	Clear timers.
bool	isSymmetric () const
	Does this iterator use a symmetry-adapted Fourier basis?
bool	isFlexible () const
	Return true iff unit cell has any flexible lattice parameters.
FSArray< bool, 6 >	flexibleParams () const
	Get the array indicating which lattice parameters are flexible.
int	nFlexibleParams () const
	Get the number of flexible lattice parameters.
void	setFlexibleParams (FSArray< bool, 6 > const &flexParams)
	Set the array indicating which lattice parameters are flexible.
virtual double	stress (int paramId) const
	Return the stress used by this Iterator, for one lattice parameter.
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	readParameters (std::istream &in)
	Read the body of parameter block, without begin and end lines.
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
System< D > const &	system () const
	Get parent system by const reference.
System< D > &	system ()
	Get parent system by non-const reference.
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	isSymmetric_
	Does this iterator use a symmetry-adapted basis?
bool	isFlexible_
	Are any lattice parameters flexible during iteration?
FSArray< bool, 6 >	flexibleParams_
	Array of indices of the lattice parameters that are flexible.

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 Pscf::Rpc::Iterator< D >

Base class for iterative solvers for SCF equations.

Definition at line 32 of file rpc/scft/iterator/Iterator.h.

Constructor & Destructor Documentation

◆ Iterator() [1/2]

template<int D>

Iterator::Iterator ( )

inline

Default constructor.

Definition at line 161 of file rpc/scft/iterator/Iterator.h.

References isFlexible_, isSymmetric_, and Util::ParamComposite::setClassName().

◆ Iterator() [2/2]

template<int D>

Iterator::Iterator ( System< D > & system )

Constructor.

Parameters

system parent System object

Definition at line 169 of file rpc/scft/iterator/Iterator.h.

References isFlexible_, isSymmetric_, Util::ParamComposite::setClassName(), and system().

◆ ~Iterator()

template<int D>

Iterator::~Iterator ( )

Destructor.

Definition at line 177 of file rpc/scft/iterator/Iterator.h.

Member Function Documentation

◆ solve()

template<int D>

virtual int Pscf::Rpc::Iterator< D >::solve ( bool isContinuation )

pure virtual

Iterate to solution.

Parameters

isContinuation true iff a continuation within a sweep

Returns: error code: 0 for success, 1 for failure.

◆ outputTimers()

template<int D>

virtual void Pscf::Rpc::Iterator< D >::outputTimers ( std::ostream & out ) const

pure virtual

Log output timing results.

◆ clearTimers()

template<int D>

virtual void Pscf::Rpc::Iterator< D >::clearTimers ( )

pure virtual

Clear timers.

◆ isSymmetric()

template<int D>

bool Pscf::Rpc::Iterator< D >::isSymmetric ( ) const

inline

Does this iterator use a symmetry-adapted Fourier basis?

Definition at line 75 of file rpc/scft/iterator/Iterator.h.

References isSymmetric_.

◆ isFlexible()

template<int D>

bool Pscf::Rpc::Iterator< D >::isFlexible ( ) const

inline

Return true iff unit cell has any flexible lattice parameters.

Definition at line 81 of file rpc/scft/iterator/Iterator.h.

References isFlexible_.

◆ flexibleParams()

template<int D>

FSArray< bool, 6 > Pscf::Rpc::Iterator< D >::flexibleParams ( ) const

inline

Get the array indicating which lattice parameters are flexible.

This array should be nParameters long, where the i-th entry is a boolean indicating whether parameter i is flexible.

Definition at line 90 of file rpc/scft/iterator/Iterator.h.

References flexibleParams_.

◆ nFlexibleParams()

template<int D>

int Iterator::nFlexibleParams ( ) const

Get the number of flexible lattice parameters.

Definition at line 182 of file rpc/scft/iterator/Iterator.h.

References flexibleParams_, system(), and UTIL_CHECK.

Referenced by setFlexibleParams().

◆ setFlexibleParams()

template<int D>

void Iterator::setFlexibleParams ( FSArray< bool, 6 > const & flexParams )

Set the array indicating which lattice parameters are flexible.

Parameters

flexParams input boolean array

Definition at line 195 of file rpc/scft/iterator/Iterator.h.

References flexibleParams_, isFlexible_, and nFlexibleParams().

◆ stress()

template<int D>

double Iterator::stress ( int paramId ) const

virtual

Return the stress used by this Iterator, for one lattice parameter.

Will throw an error if paramId corresponds to a lattice parameter that is not flexible (according to the flexibleParams array).

Parameters

paramId index of lattice parameter

Definition at line 207 of file rpc/scft/iterator/Iterator.h.

References flexibleParams_, system(), and UTIL_CHECK.

◆ system() [1/2]

template<int D>

System< D > const & Pscf::Rpc::Iterator< D >::system ( ) const

inlineprotected

Get parent system by const reference.

Definition at line 135 of file rpc/scft/iterator/Iterator.h.

References UTIL_CHECK.

Referenced by Iterator(), nFlexibleParams(), and stress().

◆ system() [2/2]

template<int D>

System< D > & Pscf::Rpc::Iterator< D >::system ( )

inlineprotected

Get parent system by non-const reference.

Definition at line 144 of file rpc/scft/iterator/Iterator.h.

References UTIL_CHECK.

Member Data Documentation

◆ isSymmetric_

template<int D>

bool Pscf::Rpc::Iterator< D >::isSymmetric_

protected

Does this iterator use a symmetry-adapted basis?

Definition at line 120 of file rpc/scft/iterator/Iterator.h.

Referenced by isSymmetric(), Iterator(), and Iterator().

◆ isFlexible_

template<int D>

bool Pscf::Rpc::Iterator< D >::isFlexible_

protected

Are any lattice parameters flexible during iteration?

Definition at line 125 of file rpc/scft/iterator/Iterator.h.

Referenced by isFlexible(), Iterator(), Iterator(), and setFlexibleParams().

◆ flexibleParams_

template<int D>

FSArray<bool,6> Pscf::Rpc::Iterator< D >::flexibleParams_

protected

Array of indices of the lattice parameters that are flexible.

Definition at line 130 of file rpc/scft/iterator/Iterator.h.

Referenced by flexibleParams(), nFlexibleParams(), setFlexibleParams(), and stress().

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

rpc/scft/iterator/Iterator.h

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Iterator() [1/2]

◆ Iterator() [2/2]

◆ ~Iterator()

Member Function Documentation

◆ solve()

◆ outputTimers()

◆ clearTimers()

◆ isSymmetric()

◆ isFlexible()

◆ flexibleParams()

◆ nFlexibleParams()

◆ setFlexibleParams()

◆ stress()

◆ system() [1/2]

◆ system() [2/2]

Member Data Documentation

◆ isSymmetric_

◆ isFlexible_

◆ flexibleParams_