#include <QMCCorrelationFunctionParameters.h>
Public Member Functions | |
| QMCCorrelationFunctionParameters () | |
| Creates an instance of the class. | |
| QMCCorrelationFunctionParameters (const QMCCorrelationFunctionParameters &rhs) | |
| Creates an instance of the class that is identical to another instance of the class. | |
| ~QMCCorrelationFunctionParameters () | |
| Deallocates all of the memory used by the object and prepares it to be destroyed. | |
| Array1D< double > | getParameters () |
| Gets the parameters describing the particle-particle interactions. | |
| Array1D< Complex > | getPoles () |
| Gets the poles of the correlation function. | |
| string | getParticle1Type () |
| Gets the first particle type in a particle1-particle2 interaction described by this object. | |
| string | getParticle2Type () |
| Gets the second particle type in a particle1-particle2 interaction described by this object. | |
| int | getTotalNumberOfParameters () |
| Gets the total number of parameters used to describe the particle-particle interaction. | |
| QMCCorrelationFunction * | getCorrelationFunction () |
| Gets the parameterized QMCCorrelationFunction used in QMCJastrow to describe the particular particle-particle interaction when calculating the Jastrow function. | |
| bool | isUsed () |
| Is this correlation function "None"? | |
| void | setParameters (Array1D< double > ¶ms) |
| Sets the parameters describing the particle-particle interaction. | |
| void | setParticle1Type (string val) |
| Sets the type of particle1 for the particular particle-particle interaction described by this object. | |
| void | setParticle2Type (string val) |
| Sets the type of particle2 for the particular particle-particle interaction described by this object. | |
| bool | isSingular () |
| Returns true if the parameterized correlation function described by this object is singular on the positive real axis and false otherwise. | |
| void | operator= (const QMCCorrelationFunctionParameters &rhs) |
| Sets two QMCCorrelationFunctionParameters objects equal. | |
| bool | read (istream &strm, bool nucCuspReplacement) |
| Loads the state of the object from an input stream. | |
Private Member Functions | |
| void | initializeCorrelationFunctionParameters () |
| void | setCorrelationFunction () |
Private Attributes | |
| Array1D< string > | ParticleTypes |
| int | NumberOfParameterTypes |
| Array1D< int > | NumberOfParameters |
| Array1D< double > | Parameters |
| Array1D< int > | BeginningIndexOfParameterType |
| int | TotalNumberOfParameters |
| int | NumberOfConstantTypes |
| Array1D< int > | NumberOfConstants |
| Array1D< double > | Constants |
| Array1D< int > | BeginningIndexOfConstantType |
| int | TotalNumberOfConstants |
| string | CorrelationFunctionType |
| QMCCorrelationFunction * | CorrelationFunction |
Friends | |
| ostream & | operator<< (ostream &strm, QMCCorrelationFunctionParameters &rhs) |
| Writes the state of the object to an output stream. | |
For example, an instance of this class could hold the information describing the interaction of an up spin electron and a hydrogen nucleus or two down spin electrons.
The interactions are parameterized in terms of "parameters" and "constants." "parameters" are modified during optimizations, and "constants" are not.
Definition at line 36 of file QMCCorrelationFunctionParameters.h.
| QMCCorrelationFunctionParameters::QMCCorrelationFunctionParameters | ( | ) |
Creates an instance of the class.
Definition at line 282 of file QMCCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), CorrelationFunction, CorrelationFunctionType, ParticleTypes, and setCorrelationFunction().
| QMCCorrelationFunctionParameters::QMCCorrelationFunctionParameters | ( | const QMCCorrelationFunctionParameters & | rhs | ) |
Creates an instance of the class that is identical to another instance of the class.
| rhs | object to copy |
Definition at line 290 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunction.
| QMCCorrelationFunctionParameters::~QMCCorrelationFunctionParameters | ( | ) |
Deallocates all of the memory used by the object and prepares it to be destroyed.
Definition at line 358 of file QMCCorrelationFunctionParameters.cpp.
References BeginningIndexOfParameterType, CorrelationFunction, Array1D< T >::deallocate(), NumberOfParameters, Parameters, and ParticleTypes.
| Array1D< double > QMCCorrelationFunctionParameters::getParameters | ( | ) |
Gets the parameters describing the particle-particle interactions.
Definition at line 15 of file QMCCorrelationFunctionParameters.cpp.
References Parameters.
Referenced by QMCJastrowParameters::getJWParameters().
Gets the poles of the correlation function.
Definition at line 20 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunction, and QMCCorrelationFunction::getPoles().
Referenced by QMCJastrowParameters::getPoles().
| string QMCCorrelationFunctionParameters::getParticle1Type | ( | ) |
Gets the first particle type in a particle1-particle2 interaction described by this object.
Definition at line 297 of file QMCCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read().
| string QMCCorrelationFunctionParameters::getParticle2Type | ( | ) |
Gets the second particle type in a particle1-particle2 interaction described by this object.
Definition at line 302 of file QMCCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read().
| int QMCCorrelationFunctionParameters::getTotalNumberOfParameters | ( | ) |
Gets the total number of parameters used to describe the particle-particle interaction.
Definition at line 307 of file QMCCorrelationFunctionParameters.cpp.
References TotalNumberOfParameters.
Referenced by QMCJastrowParameters::read(), QMCJastrowParameters::setJWParameters(), QMCJastrowElectronElectron::updateAll(), and QMCJastrowElectronElectron::updateOne().
| QMCCorrelationFunction * QMCCorrelationFunctionParameters::getCorrelationFunction | ( | ) |
Gets the parameterized QMCCorrelationFunction used in QMCJastrow to describe the particular particle-particle interaction when calculating the Jastrow function.
Definition at line 346 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunction.
Referenced by QMCJastrowElectronElectron::jastrowOnGrid(), QMCJastrowParameters::print(), QMCJastrowParameters::read(), QMCJastrowElectronElectron::updateAll(), and QMCJastrowElectronElectron::updateOne().
| bool QMCCorrelationFunctionParameters::isUsed | ( | ) |
Is this correlation function "None"?
Definition at line 351 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunctionType.
Referenced by operator<<(), and QMCJastrowParameters::print().
| void QMCCorrelationFunctionParameters::setParameters | ( | Array1D< double > & | params | ) |
Sets the parameters describing the particle-particle interaction.
| params | new set of parameters |
Definition at line 312 of file QMCCorrelationFunctionParameters.cpp.
References Array1D< T >::dim1(), initializeCorrelationFunctionParameters(), and Parameters.
Referenced by QMCJastrowParameters::setJWParameters().
| void QMCCorrelationFunctionParameters::setParticle1Type | ( | string | val | ) |
Sets the type of particle1 for the particular particle-particle interaction described by this object.
Definition at line 324 of file QMCCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read(), and QMCJastrowParameters::setJWParameters().
| void QMCCorrelationFunctionParameters::setParticle2Type | ( | string | val | ) |
Sets the type of particle2 for the particular particle-particle interaction described by this object.
Definition at line 329 of file QMCCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read(), and QMCJastrowParameters::setJWParameters().
| bool QMCCorrelationFunctionParameters::isSingular | ( | ) |
Returns true if the parameterized correlation function described by this object is singular on the positive real axis and false otherwise.
Definition at line 372 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunction, and QMCCorrelationFunction::isSingular().
| void QMCCorrelationFunctionParameters::operator= | ( | const QMCCorrelationFunctionParameters & | rhs | ) |
Sets two QMCCorrelationFunctionParameters objects equal.
| rhs | object to set this object eqal to |
Definition at line 25 of file QMCCorrelationFunctionParameters.cpp.
References BeginningIndexOfConstantType, BeginningIndexOfParameterType, Constants, CorrelationFunctionType, initializeCorrelationFunctionParameters(), NumberOfConstants, NumberOfConstantTypes, NumberOfParameters, NumberOfParameterTypes, Parameters, ParticleTypes, setCorrelationFunction(), TotalNumberOfConstants, and TotalNumberOfParameters.
| bool QMCCorrelationFunctionParameters::read | ( | istream & | strm, | |
| bool | nucCuspReplacement | |||
| ) |
Loads the state of the object from an input stream.
Load QMCCorrelationFunctionParameters of the form:
ParticleTypes: He Electron_up
CorrelationFunctionType: Pade NumberOfParameterTypes: 3
NumberOfParametersOfEachType: 4 2 1
Parameters: 1.0 2.0 3.0 4.0 1.0 2.0 1.0
NumberOfConstantTypes: 3
NumberOfConstantsOfEachType: 4 2 1
Constants: 1.0 2.0 3.0 4.0 1.0 2.0 1.0.
| strm | input stream | |
| nucCuspReplacement | indicates whether we need to switch off any electron-nucleus jastrows from the input file |
Definition at line 59 of file QMCCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), BeginningIndexOfConstantType, BeginningIndexOfParameterType, Constants, CorrelationFunctionType, Array1D< T >::deallocate(), initializeCorrelationFunctionParameters(), NumberOfConstants, NumberOfConstantTypes, NumberOfParameters, NumberOfParameterTypes, Parameters, ParticleTypes, Array1D< T >::read(), setCorrelationFunction(), StringManipulation::toFirstUpperRestLower(), TotalNumberOfConstants, and TotalNumberOfParameters.
Referenced by QMCJastrowParameters::read().
| void QMCCorrelationFunctionParameters::initializeCorrelationFunctionParameters | ( | ) | [private] |
Definition at line 378 of file QMCCorrelationFunctionParameters.cpp.
References BeginningIndexOfConstantType, BeginningIndexOfParameterType, Constants, CorrelationFunction, QMCCorrelationFunction::initializeParameters(), and Parameters.
Referenced by operator=(), read(), and setParameters().
| void QMCCorrelationFunctionParameters::setCorrelationFunction | ( | ) | [private] |
Definition at line 334 of file QMCCorrelationFunctionParameters.cpp.
References CorrelationFunction, QMCCorrelationFunctionFactory::correlationFunctionFactory(), and CorrelationFunctionType.
Referenced by operator=(), QMCCorrelationFunctionParameters(), and read().
| ostream& operator<< | ( | ostream & | strm, | |
| QMCCorrelationFunctionParameters & | rhs | |||
| ) | [friend] |
Writes the state of the object to an output stream.
Definition at line 386 of file QMCCorrelationFunctionParameters.cpp.
Array1D< string > QMCCorrelationFunctionParameters::ParticleTypes [private] |
Definition at line 195 of file QMCCorrelationFunctionParameters.h.
Referenced by getParticle1Type(), getParticle2Type(), operator<<(), operator=(), QMCCorrelationFunctionParameters(), read(), setParticle1Type(), setParticle2Type(), and ~QMCCorrelationFunctionParameters().
int QMCCorrelationFunctionParameters::NumberOfParameterTypes [private] |
Definition at line 197 of file QMCCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), and read().
Array1D< int > QMCCorrelationFunctionParameters::NumberOfParameters [private] |
Definition at line 198 of file QMCCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), read(), and ~QMCCorrelationFunctionParameters().
Array1D< double > QMCCorrelationFunctionParameters::Parameters [private] |
Definition at line 199 of file QMCCorrelationFunctionParameters.h.
Referenced by getParameters(), initializeCorrelationFunctionParameters(), operator<<(), operator=(), read(), setParameters(), and ~QMCCorrelationFunctionParameters().
Array1D< int > QMCCorrelationFunctionParameters::BeginningIndexOfParameterType [private] |
Definition at line 200 of file QMCCorrelationFunctionParameters.h.
Referenced by initializeCorrelationFunctionParameters(), operator=(), read(), and ~QMCCorrelationFunctionParameters().
Definition at line 201 of file QMCCorrelationFunctionParameters.h.
Referenced by getTotalNumberOfParameters(), operator<<(), operator=(), and read().
int QMCCorrelationFunctionParameters::NumberOfConstantTypes [private] |
Definition at line 203 of file QMCCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), and read().
Array1D< int > QMCCorrelationFunctionParameters::NumberOfConstants [private] |
Definition at line 204 of file QMCCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), and read().
Array1D< double > QMCCorrelationFunctionParameters::Constants [private] |
Definition at line 205 of file QMCCorrelationFunctionParameters.h.
Referenced by initializeCorrelationFunctionParameters(), operator<<(), operator=(), and read().
Array1D< int > QMCCorrelationFunctionParameters::BeginningIndexOfConstantType [private] |
Definition at line 206 of file QMCCorrelationFunctionParameters.h.
Referenced by initializeCorrelationFunctionParameters(), operator=(), and read().
int QMCCorrelationFunctionParameters::TotalNumberOfConstants [private] |
Definition at line 207 of file QMCCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), and read().
string QMCCorrelationFunctionParameters::CorrelationFunctionType [private] |
Definition at line 209 of file QMCCorrelationFunctionParameters.h.
Referenced by isUsed(), operator<<(), operator=(), QMCCorrelationFunctionParameters(), read(), and setCorrelationFunction().
Definition at line 210 of file QMCCorrelationFunctionParameters.h.
Referenced by getCorrelationFunction(), getPoles(), initializeCorrelationFunctionParameters(), isSingular(), QMCCorrelationFunctionParameters(), setCorrelationFunction(), and ~QMCCorrelationFunctionParameters().
1.5.6