PSCF v1.2
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Base class for additive perturbations of standard FTS Hamiltonian. More...
#include <Perturbation.h>
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. | |
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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? | |
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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. | |
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virtual | ~Serializable () |
Destructor. | |
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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. | |
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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 ¶m, bool next=true) |
Set this to the parent of a child component. | |
void | addComponent (ParamComponent ¶m, 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. | |
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ParamComponent () | |
Constructor. | |
ParamComponent (const ParamComponent &other) | |
Copy constructor. | |
Protected Attributes | |
double | lambda_ |
Strength of the perturbation. | |
Additional Inherited Members | |
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typedef BinaryFileOArchive | OArchive |
Type of output archive used by save method. | |
typedef BinaryFileIArchive | IArchive |
Type of input archive used by load method. | |
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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. | |
Base class for additive perturbations of standard FTS Hamiltonian.
Definition at line 26 of file rpg/fts/simulator/Simulator.h.
Pscf::Rpg::Perturbation< D >::Perturbation | ( | Simulator< D > & | simulator | ) |
Constructor.
Definition at line 20 of file rpg/fts/perturbation/Perturbation.tpp.
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Destructor.
Definition at line 31 of file rpg/fts/perturbation/Perturbation.tpp.
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Read parameters from archive.
Empty default implementation.
in | input parameter stream |
Reimplemented from Util::ParamComposite.
Reimplemented in Pscf::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 38 of file rpg/fts/perturbation/Perturbation.tpp.
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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::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 45 of file rpg/fts/perturbation/Perturbation.tpp.
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Compute and return the perturbation to the Hamiltonian.
Default implementation returns 0.
unperturbedHamiltonian | Hamiltonian without perturbation |
Reimplemented in Pscf::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 52 of file rpg/fts/perturbation/Perturbation.tpp.
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virtual |
Modify the generalized forces to include perturbation.
Empty default implementation.
Reimplemented in Pscf::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 59 of file rpg/fts/perturbation/Perturbation.tpp.
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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::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 66 of file rpg/fts/perturbation/Perturbation.tpp.
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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::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 73 of file rpg/fts/perturbation/Perturbation.tpp.
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virtual |
Compute and return derivative of H w/ respect to parameter lambda.
Default implementation returns 0.
Reimplemented in Pscf::Rpg::EinsteinCrystalPerturbation< D >.
Definition at line 80 of file rpg/fts/perturbation/Perturbation.tpp.
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Get parent Simulator<D> by const reference.
Definition at line 169 of file rpg/fts/perturbation/Perturbation.h.
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Get parent System<D> by const reference.
Definition at line 185 of file rpg/fts/perturbation/Perturbation.h.
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Get the perturbation parameter.
The perturbation parameter lambda is initialized to 1.0 in the Perturbation constructor.
Definition at line 128 of file rpg/fts/perturbation/Perturbation.h.
References Pscf::Rpg::Perturbation< D >::lambda_.
void Pscf::Rpg::Perturbation< D >::setLambda | ( | double | lambda | ) |
Set the perturbation parameter value.
lambda | new value for lambda perturbation parameter |
Definition at line 87 of file rpg/fts/perturbation/Perturbation.tpp.
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Get parent Simulator<D> by non-const reference.
Definition at line 177 of file rpg/fts/perturbation/Perturbation.h.
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inlineprotected |
Get parent system<D> by non-const reference.
Definition at line 193 of file rpg/fts/perturbation/Perturbation.h.
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Strength of the perturbation.
Definition at line 153 of file rpg/fts/perturbation/Perturbation.h.
Referenced by Pscf::Rpg::Perturbation< D >::lambda().