#include <QMCThreeBodyCorrelationFunctionParameters.h>
Public Member Functions | |
| QMCThreeBodyCorrelationFunctionParameters () | |
| Creates an instance of the class. | |
| QMCThreeBodyCorrelationFunctionParameters (const QMCThreeBodyCorrelationFunctionParameters &rhs) | |
| Creates an instance of the class that is identical to another instance of the class. | |
| ~QMCThreeBodyCorrelationFunctionParameters () | |
| Deallocates all of the memory used by the object and prepares it to be destroyed. | |
| Array1D< double > | getFreeParameters () |
| Gets the free parameters describing the three body interactions. | |
| string | getParticle1Type () |
| Gets the first particle type in the three body interaction described by this object. | |
| string | getParticle2Type () |
| Gets the second particle type in the three body interaction described by this object. | |
| string | getParticle3Type () |
| Gets the third particle type in the three body interaction described by this object. | |
| int | getNumberOfFreeParameters () |
| Gets the total number of free parameters used to describe the three body interaction. | |
| int | getNumberOfTotalParameters () |
| Gets the total number of parameters. | |
| QMCThreeBodyCorrelationFunction * | getThreeBodyCorrelationFunction () |
| Gets the parameterized QMCThreeBodyCorrelationFunction used in QMCJastrow to describe the particular three body interaction when calculating the Jastrow function. | |
| bool | isUsed () const |
| Is this correlation function "None"? | |
| void | setParticle1Type (string val) |
| Sets the type of particle1 for the particular three body interaction described by this object. | |
| void | setParticle2Type (string val) |
| Sets the type of particle2 for the particular particle-particle interaction described by this object. | |
| void | setParticle3Type (string val) |
| Sets the type of particle3 for the particular particle-particle interaction described by this object. | |
| void | operator= (const QMCThreeBodyCorrelationFunctionParameters &rhs) |
| Sets two QMCThreeBodyCorrelationFunctionParameters objects equal. | |
| bool | read (istream &strm) |
| Loads the state of the object from an input stream. | |
| double | getCutoffDist () |
| Gets the cutoff distance for this three body correlation function. | |
| void | zeroOutDerivatives () |
| This function is used by QMCThreeBodyJastrow while calculating parameter derivatives. | |
| void | setFreeParameters (const Array1D< double > &free) |
| takes a new set of free parameters and recreates the total parameter array free -> total (transformed) | |
| void | setTotalParameters (const Array1D< double > &total) |
| takes a new set of free parameters and recreates the total parameter array total -> total (transformed) -> free | |
| void | totalDerivativesToFree (int &shift, Array1D< double > &p_a, Array1D< Array2D< double > > &p2_xa, Array1D< double > &p3_xxa) const |
| This function is used by QMCThreeBodyJastrow while calculating parameter derivatives. | |
| void | totalDerivativesAccumulate (QMCThreeBodyCorrelationFunctionParameters &rhs) |
| Add the derivative data from another object to ours. | |
Public Attributes | |
| Array1D< double > | pt_a |
| The parameter derivatives are stored here. | |
| Array1D< Array2D< double > > | pt2_xa |
| Array1D< double > | pt3_xxa |
Private Member Functions | |
| void | initializeThreeBodyCorrelationFunctionParameters () |
| void | setThreeBodyCorrelationFunction () |
| void | getFree (const Array1D< double > &total, Array1D< double > &free) |
| convert an array in the total basis into an array in the free basis free -> total (transformed) | |
| void | totalToFree (const Array1D< double > &total, Array1D< double > &free) const |
| maps the (transformed) total parameter array to the free array (transformed) total -> free | |
| int | map (int l, int m, int n) const |
| The position in the Array1Ds for this term. | |
| void | freeToTotal (const Array1D< double > &free, Array1D< double > &total) |
| maps the free parameter array to the total parameter array free -> total (transformed) | |
| void | makeParamDepMatrix () |
| creates the transformation matrix which can apply the cusp and symmetry conditions to the total parameter array. | |
| void | gaussianParamDepMatrix () |
| bool | checkCuspAndSymmetry () |
| Verifies that total parameter array statisfies the cusp and symmetry conditions. | |
Private Attributes | |
| Array1D< string > | ParticleTypes |
| int | NumberOfParameterTypes |
| Array1D< int > | NumberOfParameters |
| Array1D< double > | Parameters |
| The current value of the parameters, it will change each optimization step. | |
| Array1D< bool > | isFree |
| If the parameter at this index is independent, the value at the corresponding position in this array will be true. | |
| Array1D< double > | tempArray |
| int | TotalNumberOfParameters |
| Array1D< double > | freeParameters |
| int | NumberOfFreeParameters |
| int | NeN |
| int | Nee |
| int | C |
| double | cutoff |
| Array2D< double > | paramDepMatrix |
| string | threeBodyCorrelationFunctionType |
| QMCThreeBodyCorrelationFunction * | ThreeBodyCorrelationFunction |
Friends | |
| ostream & | operator<< (ostream &strm, QMCThreeBodyCorrelationFunctionParameters &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 a hydrogen nucleus, an up spin electron, and a down spin electron.
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 QMCThreeBodyCorrelationFunctionParameters.h.
| QMCThreeBodyCorrelationFunctionParameters::QMCThreeBodyCorrelationFunctionParameters | ( | ) |
Creates an instance of the class.
Definition at line 279 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), C, cutoff, Nee, NeN, NumberOfFreeParameters, ParticleTypes, setThreeBodyCorrelationFunction(), ThreeBodyCorrelationFunction, threeBodyCorrelationFunctionType, and TotalNumberOfParameters.
| QMCThreeBodyCorrelationFunctionParameters::QMCThreeBodyCorrelationFunctionParameters | ( | const QMCThreeBodyCorrelationFunctionParameters & | rhs | ) |
Creates an instance of the class that is identical to another instance of the class.
| rhs | object to copy |
Definition at line 295 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ThreeBodyCorrelationFunction.
| QMCThreeBodyCorrelationFunctionParameters::~QMCThreeBodyCorrelationFunctionParameters | ( | ) |
Deallocates all of the memory used by the object and prepares it to be destroyed.
Definition at line 449 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::deallocate(), freeParameters, isFree, NumberOfParameters, Parameters, ParticleTypes, and ThreeBodyCorrelationFunction.
| Array1D< double > QMCThreeBodyCorrelationFunctionParameters::getFreeParameters | ( | ) |
Gets the free parameters describing the three body interactions.
Not all of the parameters are free due to cusp and symmetry constraints.
Definition at line 5 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References freeParameters.
| string QMCThreeBodyCorrelationFunctionParameters::getParticle1Type | ( | ) |
Gets the first particle type in the three body interaction described by this object.
The first particle should be a nucleus.
Definition at line 301 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read().
| string QMCThreeBodyCorrelationFunctionParameters::getParticle2Type | ( | ) |
Gets the second particle type in the three body interaction described by this object.
This particle should be an up or down electron.
Definition at line 306 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read().
| string QMCThreeBodyCorrelationFunctionParameters::getParticle3Type | ( | ) |
Gets the third particle type in the three body interaction described by this object.
This particle should be an up or down electron.
Definition at line 311 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
Referenced by QMCJastrowParameters::read().
| int QMCThreeBodyCorrelationFunctionParameters::getNumberOfFreeParameters | ( | ) |
Gets the total number of free parameters used to describe the three body interaction.
Not all of the parameters are free because of cusp and symmetry constraints
Definition at line 316 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References NumberOfFreeParameters.
| int QMCThreeBodyCorrelationFunctionParameters::getNumberOfTotalParameters | ( | ) |
Gets the total number of parameters.
Definition at line 321 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References TotalNumberOfParameters.
Referenced by QMCThreeBodyJastrow::collectForPair().
| QMCThreeBodyCorrelationFunction * QMCThreeBodyCorrelationFunctionParameters::getThreeBodyCorrelationFunction | ( | ) |
Gets the parameterized QMCThreeBodyCorrelationFunction used in QMCJastrow to describe the particular three body interaction when calculating the Jastrow function.
Definition at line 437 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ThreeBodyCorrelationFunction.
Referenced by QMCThreeBodyJastrow::collectForPair(), and QMCJastrowParameters::read().
| bool QMCThreeBodyCorrelationFunctionParameters::isUsed | ( | ) | const |
Is this correlation function "None"?
Definition at line 442 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References threeBodyCorrelationFunctionType.
Referenced by QMCThreeBodyJastrow::collectForPair(), setFreeParameters(), totalDerivativesAccumulate(), and totalDerivativesToFree().
| void QMCThreeBodyCorrelationFunctionParameters::setParticle1Type | ( | string | val | ) |
Sets the type of particle1 for the particular three body interaction described by this object.
Definition at line 405 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
| void QMCThreeBodyCorrelationFunctionParameters::setParticle2Type | ( | string | val | ) |
Sets the type of particle2 for the particular particle-particle interaction described by this object.
Definition at line 410 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
| void QMCThreeBodyCorrelationFunctionParameters::setParticle3Type | ( | string | val | ) |
Sets the type of particle3 for the particular particle-particle interaction described by this object.
Definition at line 415 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ParticleTypes.
| void QMCThreeBodyCorrelationFunctionParameters::operator= | ( | const QMCThreeBodyCorrelationFunctionParameters & | rhs | ) |
Sets two QMCThreeBodyCorrelationFunctionParameters objects equal.
| rhs | object to set this object equal to |
Definition at line 10 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References C, cutoff, freeParameters, initializeThreeBodyCorrelationFunctionParameters(), isFree, Nee, NeN, NumberOfFreeParameters, NumberOfParameters, NumberOfParameterTypes, paramDepMatrix, Parameters, ParticleTypes, setThreeBodyCorrelationFunction(), threeBodyCorrelationFunctionType, and TotalNumberOfParameters.
| bool QMCThreeBodyCorrelationFunctionParameters::read | ( | istream & | strm | ) |
Loads the state of the object from an input stream.
Load QMCThreeBodyCorrelationFunctionParameters of the form:
ParticleTypes: He Electron_up Electron_down
CorrelationFunctionType: Cambridge NumberOfParameterTypes: 2
NumberOfParametersOfEachType: 2 2
Parameters: 2.0 3.0 4.0 1.0 2.0 1.0 3.0 5.0
C: 3
Cutoff: 2.5
.
| strm | input stream |
It is convenient to be able to sort parameters in the input file in such a way that increasing Nee or NeN will preserve optimized parameters. To do this, the input file orders parameters according to ascending powers.
In the input file, the no coefficient for a term with a power of 2 will appear ahead a term where the highest power is a 1. That is, the order will look like:
terms with max power 0 terms with max power 1 terms with max power 2 ... terms with max power max(NeN,Nee)
This way, if you increase Nee or NeN, the coefficients for all the new terms will appear at the end of the list.
If you degrease Nee or NeN, then the terms will be messed up.
In summary, in order to keep the same coefficient for an independent (l,m,n) term when you increase Nee or NeN, you will not have to change the input file. The dependent parameters may change.
Definition at line 48 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), C, cutoff, Array2D< T >::deallocate(), Array1D< T >::deallocate(), Array1D< T >::dim1(), freeParameters, initializeThreeBodyCorrelationFunctionParameters(), isFree, makeParamDepMatrix(), map(), Nee, NeN, NumberOfFreeParameters, NumberOfParameters, NumberOfParameterTypes, paramDepMatrix, Parameters, ParticleTypes, Array1D< T >::read(), setThreeBodyCorrelationFunction(), setTotalParameters(), threeBodyCorrelationFunctionType, StringManipulation::toFirstUpperRestLower(), and TotalNumberOfParameters.
Referenced by QMCJastrowParameters::read().
| double QMCThreeBodyCorrelationFunctionParameters::getCutoffDist | ( | ) |
Gets the cutoff distance for this three body correlation function.
Definition at line 420 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References cutoff.
| void QMCThreeBodyCorrelationFunctionParameters::zeroOutDerivatives | ( | ) |
This function is used by QMCThreeBodyJastrow while calculating parameter derivatives.
Definition at line 326 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::dim1(), pt2_xa, pt3_xxa, and pt_a.
| void QMCThreeBodyCorrelationFunctionParameters::setFreeParameters | ( | const Array1D< double > & | free | ) |
takes a new set of free parameters and recreates the total parameter array free -> total (transformed)
Definition at line 370 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), checkCuspAndSymmetry(), QMCInput::cs_Parameters, Array1D< T >::dim1(), freeParameters, freeToTotal(), globalInput, initializeThreeBodyCorrelationFunctionParameters(), isUsed(), NumberOfFreeParameters, paramDepMatrix, Parameters, tempArray, and TotalNumberOfParameters.
| void QMCThreeBodyCorrelationFunctionParameters::setTotalParameters | ( | const Array1D< double > & | total | ) |
takes a new set of free parameters and recreates the total parameter array total -> total (transformed) -> free
Definition at line 348 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), checkCuspAndSymmetry(), freeParameters, Array1D< T >::get(), getFree(), paramDepMatrix, Parameters, tempArray, and TotalNumberOfParameters.
Referenced by read().
| void QMCThreeBodyCorrelationFunctionParameters::totalDerivativesToFree | ( | int & | shift, | |
| Array1D< double > & | p_a, | |||
| Array1D< Array2D< double > > & | p2_xa, | |||
| Array1D< double > & | p3_xxa | |||
| ) | const |
This function is used by QMCThreeBodyJastrow while calculating parameter derivatives.
Definition at line 575 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array2D< T >::get(), Array1D< T >::get(), QMCWavefunction::getNumberElectrons(), globalInput, isFree, isUsed(), map(), Nee, NeN, paramDepMatrix, pt2_xa, pt3_xxa, pt_a, TotalNumberOfParameters, and QMCInput::WF.
Referenced by QMCThreeBodyJastrow::packageDerivatives().
| void QMCThreeBodyCorrelationFunctionParameters::totalDerivativesAccumulate | ( | QMCThreeBodyCorrelationFunctionParameters & | rhs | ) |
Add the derivative data from another object to ours.
Definition at line 554 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::get(), isUsed(), pt2_xa, pt3_xxa, pt_a, and TotalNumberOfParameters.
Referenced by QMCThreeBodyJastrow::packageDerivatives().
| void QMCThreeBodyCorrelationFunctionParameters::initializeThreeBodyCorrelationFunctionParameters | ( | ) | [private] |
Definition at line 465 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), C, cutoff, Array1D< T >::dim1(), QMCWavefunction::getNumberElectrons(), globalInput, QMCThreeBodyCorrelationFunction::initializeParameters(), Nee, NeN, Parameters, pt2_xa, pt3_xxa, pt_a, ThreeBodyCorrelationFunction, TotalNumberOfParameters, and QMCInput::WF.
Referenced by operator=(), read(), and setFreeParameters().
| void QMCThreeBodyCorrelationFunctionParameters::setThreeBodyCorrelationFunction | ( | ) | [private] |
Definition at line 425 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References ThreeBodyCorrelationFunction, QMCThreeBodyCorrelationFunctionFactory::threeBodyCorrelationFunctionFactory(), and threeBodyCorrelationFunctionType.
Referenced by operator=(), QMCThreeBodyCorrelationFunctionParameters(), and read().
| void QMCThreeBodyCorrelationFunctionParameters::getFree | ( | const Array1D< double > & | total, | |
| Array1D< double > & | free | |||
| ) | [private] |
convert an array in the total basis into an array in the free basis free -> total (transformed)
Definition at line 334 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), Array1D< T >::get(), paramDepMatrix, tempArray, TotalNumberOfParameters, and totalToFree().
Referenced by setTotalParameters().
| void QMCThreeBodyCorrelationFunctionParameters::totalToFree | ( | const Array1D< double > & | total, | |
| Array1D< double > & | free | |||
| ) | const [private] |
maps the (transformed) total parameter array to the free array (transformed) total -> free
Definition at line 628 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array1D< T >::allocate(), cutoff, Array1D< T >::get(), isFree, map(), Nee, NeN, and NumberOfFreeParameters.
Referenced by getFree().
| int QMCThreeBodyCorrelationFunctionParameters::map | ( | int | l, | |
| int | m, | |||
| int | n | |||
| ) | const [inline, private] |
The position in the Array1Ds for this term.
Definition at line 224 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), freeToTotal(), gaussianParamDepMatrix(), makeParamDepMatrix(), operator<<(), read(), totalDerivativesToFree(), and totalToFree().
| void QMCThreeBodyCorrelationFunctionParameters::freeToTotal | ( | const Array1D< double > & | free, | |
| Array1D< double > & | total | |||
| ) | [private] |
maps the free parameter array to the total parameter array free -> total (transformed)
Definition at line 666 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References cutoff, Array1D< T >::get(), isFree, map(), Nee, and NeN.
Referenced by setFreeParameters().
| void QMCThreeBodyCorrelationFunctionParameters::makeParamDepMatrix | ( | ) | [private] |
creates the transformation matrix which can apply the cusp and symmetry conditions to the total parameter array.
this creates certain dependencies between the parameters. total -> (transformed) total
Definition at line 1081 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array2D< T >::allocate(), C, QMCInput::flags, gaussianParamDepMatrix(), globalInput, isFree, map(), Nee, NeN, paramDepMatrix, QMCFlags::reproduce_EE_with_NEE_jastrow, QMCFlags::reproduce_NE_with_NEE_jastrow, and TotalNumberOfParameters.
Referenced by read().
| void QMCThreeBodyCorrelationFunctionParameters::gaussianParamDepMatrix | ( | ) | [private] |
Definition at line 833 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References Array2D< T >::allocate(), C, Array2D< T >::constraintUsed(), Array2D< T >::dim1(), Array2D< T >::dim2(), QMCInput::flags, globalInput, Array2D< T >::isDependent(), isFree, map(), Nee, NeN, Array2D< T >::numDependent(), paramDepMatrix, Parameters, Array1D< T >::printArray1D(), Array2D< T >::printArray2D(), QMCFlags::reproduce_EE_with_NEE_jastrow, QMCFlags::reproduce_NE_with_NEE_jastrow, Array2D< T >::rref(), Array2D< T >::setToIdentity(), and TotalNumberOfParameters.
Referenced by makeParamDepMatrix().
| bool QMCThreeBodyCorrelationFunctionParameters::checkCuspAndSymmetry | ( | ) | [private] |
Verifies that total parameter array statisfies the cusp and symmetry conditions.
It will also run some checks on the paramDepMatrix.
(transformed) total -> true total -> false
Definition at line 692 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
References C, Array2D< T >::dim1(), Array2D< T >::isDependent(), isFree, map(), Nee, NeN, NumberOfFreeParameters, paramDepMatrix, Parameters, and Array2D< T >::transpose().
Referenced by setFreeParameters(), and setTotalParameters().
| ostream& operator<< | ( | ostream & | strm, | |
| QMCThreeBodyCorrelationFunctionParameters & | rhs | |||
| ) | [friend] |
Writes the state of the object to an output stream.
Definition at line 478 of file QMCThreeBodyCorrelationFunctionParameters.cpp.
The parameter derivatives are stored here.
Definition at line 199 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by QMCThreeBodyJastrow::collectForPair(), initializeThreeBodyCorrelationFunctionParameters(), totalDerivativesAccumulate(), totalDerivativesToFree(), and zeroOutDerivatives().
Definition at line 200 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by QMCThreeBodyJastrow::collectForPair(), initializeThreeBodyCorrelationFunctionParameters(), totalDerivativesAccumulate(), totalDerivativesToFree(), and zeroOutDerivatives().
Definition at line 201 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by QMCThreeBodyJastrow::collectForPair(), initializeThreeBodyCorrelationFunctionParameters(), totalDerivativesAccumulate(), totalDerivativesToFree(), and zeroOutDerivatives().
Array1D<string> QMCThreeBodyCorrelationFunctionParameters::ParticleTypes [private] |
Definition at line 254 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by getParticle1Type(), getParticle2Type(), getParticle3Type(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), setParticle1Type(), setParticle2Type(), setParticle3Type(), and ~QMCThreeBodyCorrelationFunctionParameters().
Definition at line 256 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), and read().
Definition at line 257 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by operator<<(), operator=(), read(), and ~QMCThreeBodyCorrelationFunctionParameters().
Array1D<double> QMCThreeBodyCorrelationFunctionParameters::Parameters [private] |
The current value of the parameters, it will change each optimization step.
Definition at line 263 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), gaussianParamDepMatrix(), initializeThreeBodyCorrelationFunctionParameters(), operator<<(), operator=(), read(), setFreeParameters(), setTotalParameters(), and ~QMCThreeBodyCorrelationFunctionParameters().
Array1D<bool> QMCThreeBodyCorrelationFunctionParameters::isFree [private] |
If the parameter at this index is independent, the value at the corresponding position in this array will be true.
Definition at line 269 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), freeToTotal(), gaussianParamDepMatrix(), makeParamDepMatrix(), operator=(), read(), totalDerivativesToFree(), totalToFree(), and ~QMCThreeBodyCorrelationFunctionParameters().
Array1D<double> QMCThreeBodyCorrelationFunctionParameters::tempArray [private] |
Definition at line 271 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by getFree(), setFreeParameters(), and setTotalParameters().
Definition at line 272 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by gaussianParamDepMatrix(), getFree(), getNumberOfTotalParameters(), initializeThreeBodyCorrelationFunctionParameters(), makeParamDepMatrix(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), setFreeParameters(), setTotalParameters(), totalDerivativesAccumulate(), and totalDerivativesToFree().
Array1D<double> QMCThreeBodyCorrelationFunctionParameters::freeParameters [private] |
Definition at line 274 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by getFreeParameters(), operator=(), read(), setFreeParameters(), setTotalParameters(), and ~QMCThreeBodyCorrelationFunctionParameters().
Definition at line 275 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), getNumberOfFreeParameters(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), setFreeParameters(), and totalToFree().
int QMCThreeBodyCorrelationFunctionParameters::NeN [private] |
Definition at line 277 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), freeToTotal(), gaussianParamDepMatrix(), initializeThreeBodyCorrelationFunctionParameters(), makeParamDepMatrix(), map(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), totalDerivativesToFree(), and totalToFree().
int QMCThreeBodyCorrelationFunctionParameters::Nee [private] |
Definition at line 278 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), freeToTotal(), gaussianParamDepMatrix(), initializeThreeBodyCorrelationFunctionParameters(), makeParamDepMatrix(), map(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), totalDerivativesToFree(), and totalToFree().
int QMCThreeBodyCorrelationFunctionParameters::C [private] |
Definition at line 280 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), gaussianParamDepMatrix(), initializeThreeBodyCorrelationFunctionParameters(), makeParamDepMatrix(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), and read().
double QMCThreeBodyCorrelationFunctionParameters::cutoff [private] |
Definition at line 281 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by freeToTotal(), getCutoffDist(), initializeThreeBodyCorrelationFunctionParameters(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), and totalToFree().
Array2D<double> QMCThreeBodyCorrelationFunctionParameters::paramDepMatrix [private] |
Definition at line 283 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by checkCuspAndSymmetry(), gaussianParamDepMatrix(), getFree(), makeParamDepMatrix(), operator=(), read(), setFreeParameters(), setTotalParameters(), and totalDerivativesToFree().
Definition at line 285 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by isUsed(), operator<<(), operator=(), QMCThreeBodyCorrelationFunctionParameters(), read(), and setThreeBodyCorrelationFunction().
QMCThreeBodyCorrelationFunction* QMCThreeBodyCorrelationFunctionParameters::ThreeBodyCorrelationFunction [private] |
Definition at line 286 of file QMCThreeBodyCorrelationFunctionParameters.h.
Referenced by getThreeBodyCorrelationFunction(), initializeThreeBodyCorrelationFunctionParameters(), QMCThreeBodyCorrelationFunctionParameters(), setThreeBodyCorrelationFunction(), and ~QMCThreeBodyCorrelationFunctionParameters().
1.5.6