PSCF v1.2
Pscf::Rpc::Perturbation< D > Class Template Reference

Base class for additive perturbations of standard FTS Hamiltonian. More...

#include <Perturbation.h>

Inheritance diagram for Pscf::Rpc::Perturbation< D >:
Util::ParamComposite Util::ParamComponent Util::Serializable Util::MpiFileIo Pscf::Rpc::EinsteinCrystalPerturbation< D >

Public Member Functions

 Perturbation (Simulator< D > &simulator)
 Constructor.
 
virtual ~Perturbation ()
 Destructor.
 
virtual void readParameters (std::istream &in)
 Read parameters from archive.
 
virtual void setup ()
 Complete any required initialization.
 
virtual double hamiltonian (double unperturbedHamiltonian)
 Compute and return the perturbation to the Hamiltonian.
 
virtual void incrementDc (DArray< RField< D > > &dc)
 Modify the generalized forces to include perturbation.
 
virtual void saveState ()
 Save any required internal state variables.
 
virtual void restoreState ()
 Restore any required internal state variables.
 
virtual double df ()
 Compute and return derivative of H w/ respect to parameter lambda.
 
Simulator< D > const & simulator () const
 Get parent Simulator<D> by const reference.
 
System< D > const & system () const
 Get parent System<D> by const reference.
 
double lambda () const
 Get the perturbation parameter.
 
void setLambda (double lambda)
 Set the perturbation parameter value.
 
- 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.
 
BeginreadBegin (std::istream &in, const char *label, bool isRequired=true)
 Add and read a class label and opening bracket.
 
EndreadEnd (std::istream &in)
 Add and read the closing bracket.
 
BlankreadBlank (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.
 
BeginaddBegin (const char *label)
 Add a Begin object representing a class name and bracket.
 
EndaddEnd ()
 Add a closing bracket.
 
BlankaddBlank ()
 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 ?
 
void setIoCommunicator (MPI::Intracomm &communicator)
 Set the communicator.
 
void clearCommunicator ()
 Clear (nullify) the communicator.
 
bool hasIoCommunicator () const
 Does this object have an associated MPI communicator?
 
MPI::Intracomm & ioCommunicator () const
 Get the MPI communicator by reference.
 

Protected Member Functions

Simulator< D > & simulator ()
 Get parent Simulator<D> by non-const reference.
 
System< D > & system ()
 Get parent system<D> by non-const reference.
 
- Protected Member Functions inherited from Util::ParamComposite
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

double lambda_
 Strength of the perturbation.
 

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::Perturbation< D >

Base class for additive perturbations of standard FTS Hamiltonian.

See also
Manual Page

Definition at line 26 of file rpc/fts/simulator/Simulator.h.

Constructor & Destructor Documentation

◆ Perturbation()

template<int D>
Pscf::Rpc::Perturbation< D >::Perturbation ( Simulator< D > & simulator)

Constructor.

Definition at line 20 of file rpc/fts/perturbation/Perturbation.tpp.

◆ ~Perturbation()

template<int D>
Pscf::Rpc::Perturbation< D >::~Perturbation ( )
virtual

Destructor.

Definition at line 31 of file rpc/fts/perturbation/Perturbation.tpp.

Member Function Documentation

◆ readParameters()

template<int D>
void Pscf::Rpc::Perturbation< D >::readParameters ( std::istream & in)
virtual

Read parameters from archive.

Empty default implementation.

Parameters
ininput parameter stream

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 38 of file rpc/fts/perturbation/Perturbation.tpp.

◆ setup()

template<int D>
void Pscf::Rpc::Perturbation< D >::setup ( )
virtual

Complete any required initialization.

This method must be called just before the beginning of the main simulation loop, after an initial configuration is known. It may be used to complete any initialization that cannot be completed in the readParameters function.

The default implementation is an empty function.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 45 of file rpc/fts/perturbation/Perturbation.tpp.

◆ hamiltonian()

template<int D>
double Pscf::Rpc::Perturbation< D >::hamiltonian ( double unperturbedHamiltonian)
virtual

Compute and return the perturbation to the Hamiltonian.

Default implementation returns 0.

Parameters
unperturbedHamiltonianHamiltonian without perturbation

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 52 of file rpc/fts/perturbation/Perturbation.tpp.

◆ incrementDc()

template<int D>
void Pscf::Rpc::Perturbation< D >::incrementDc ( DArray< RField< D > > & dc)
virtual

Modify the generalized forces to include perturbation.

Empty default implementation.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 59 of file rpc/fts/perturbation/Perturbation.tpp.

◆ saveState()

template<int D>
void Pscf::Rpc::Perturbation< D >::saveState ( )
virtual

Save any required internal state variables.

This function should save any state variables that would need to be restored after a rejected Monte Carlo move or failure of the compressor to converge after an attempted Brownian dynamics move.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 66 of file rpc/fts/perturbation/Perturbation.tpp.

◆ restoreState()

template<int D>
void Pscf::Rpc::Perturbation< D >::restoreState ( )
virtual

Restore any required internal state variables.

This function is called after rejection of an MC move or failure of an attempted BD step, and should restore the variables saved by the saveState function.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 73 of file rpc/fts/perturbation/Perturbation.tpp.

◆ df()

template<int D>
double Pscf::Rpc::Perturbation< D >::df ( )
virtual

Compute and return derivative of H w/ respect to parameter lambda.

Default implementation returns 0.

Reimplemented in Pscf::Rpc::EinsteinCrystalPerturbation< D >.

Definition at line 80 of file rpc/fts/perturbation/Perturbation.tpp.

◆ simulator() [1/2]

template<int D>
Simulator< D > const & Pscf::Rpc::Perturbation< D >::simulator ( ) const
inline

Get parent Simulator<D> by const reference.

Definition at line 170 of file rpc/fts/perturbation/Perturbation.h.

◆ system() [1/2]

template<int D>
System< D > const & Pscf::Rpc::Perturbation< D >::system ( ) const
inline

Get parent System<D> by const reference.

Definition at line 186 of file rpc/fts/perturbation/Perturbation.h.

◆ lambda()

template<int D>
double Pscf::Rpc::Perturbation< D >::lambda ( ) const
inline

Get the perturbation parameter.

The perturbation parameter lambda is initialized to 1.0 in the Perturbation constructor.

Definition at line 129 of file rpc/fts/perturbation/Perturbation.h.

References Pscf::Rpc::Perturbation< D >::lambda_.

◆ setLambda()

template<int D>
void Pscf::Rpc::Perturbation< D >::setLambda ( double lambda)

Set the perturbation parameter value.

Parameters
lambdanew value for lambda perturbation parameter

Definition at line 87 of file rpc/fts/perturbation/Perturbation.tpp.

◆ simulator() [2/2]

template<int D>
Simulator< D > & Pscf::Rpc::Perturbation< D >::simulator ( )
inlineprotected

Get parent Simulator<D> by non-const reference.

Definition at line 178 of file rpc/fts/perturbation/Perturbation.h.

◆ system() [2/2]

template<int D>
System< D > & Pscf::Rpc::Perturbation< D >::system ( )
inlineprotected

Get parent system<D> by non-const reference.

Definition at line 194 of file rpc/fts/perturbation/Perturbation.h.

Member Data Documentation

◆ lambda_

template<int D>
double Pscf::Rpc::Perturbation< D >::lambda_
protected

Strength of the perturbation.

Definition at line 154 of file rpc/fts/perturbation/Perturbation.h.

Referenced by Pscf::Rpc::Perturbation< D >::lambda().


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