Class List

Here are the classes, structs, unions and interfaces with brief descriptions:
Anderson2CorrelationFunction
AngleDistributionsThis class includes the distributions in phi and theta for QMCDansWalkerInitialization
Array1D< T >A 1-dimensional template for making arrays
Array2D< T >A 2-dimensional template for making arrays
Array3D< T >A 3-dimensional template for making arrays
Array4D< T >A 4-dimensional template for making arrays
AtomicOrbitalInverterThis class can invert any atomic orbital
Cambridge2CorrelationFunctionThis correlation function is from the paper: Jastrow correlation factor for atoms, molecules, and solids Drummond, Towler, Needs Phys Rev B 70, 235119 (2004)
CambridgeThreeBodyCorrelationFunctionThis is the three body correlation function described in Phys Rev B 70, 235119 (2004)
CKGeneticAlgorithm1A moderately greedy genetic algorithm for trying to globally optimize a function dreamed up by David Randall (Chip) Kent IV
ComplexAn implementation of a complex number with the associated basic functions
CubicSplineA 1-dimensional ($\mathbf{R}^{1} \rightarrow \mathbf{R}^{1}$) cubic spline interpolation
CubicSplineWithGeometricProgressionGridA 1-dimensional ($\mathbf{R}^{1} \rightarrow \mathbf{R}^{1}$) cubic spline interpolation with a grid that is assumed to be spaced according to a geometric relationship for faster evaluation
DistributionInverterVery crude 1-d distribution inverter
ExceptionAn Exception is thrown when an error occurs
FixedCuspPadeCorrelationFunctionCorrelation function which uses a Pade expansion to describe particle-particle interactions
FunctionR1toR1An interface for a function from $\mathbf{R}^{1} \rightarrow \mathbf{R}^{1}$
IeeeMathFunctions for IEEE 754 floating point operations
JTS_ORBITAL
JuliusCorrelationFunctionCorrelation function which uses a Pade expansion to describe particle-particle interactions
LinearSplineVery crude linear spline class
MathFunctionsA set of basic mathematical functions
PadeCorrelationFunctionCorrelation function which uses a Pade expansion to describe particle-particle interactions
ParameterScorePairA container which holds a set of parameters and an associated scalar score value
PolynomialA one dimensional real polynomial
PowerSeriesA one dimensional real polynomial
QMCAmosBoringWalkerInitialization
QMCBasisFunctionThis class stores all of the parameters that a gaussian basis set is constructed from for a MOLECULE
QMCBasisFunctionCoefficientsThis class stores all of the parameters that a gaussian basis set is constructed from for an ATOM
QMCBFGSQuasiNewtonLineSearchBFGS Quasi-Newton line search numerical optimization algorithm
QMCConfigIOThis class is meant to handle all of the file I/O for configuration files, which can easily get up to several gigabytes for longer runs on larger molecules
QMCCopyrightCentral localtion for all copyright information relevant to QMcBeaver
QMCCorrelatedSamplingVMCOptimizationOptimize the parameters in a variational QMC (VMC) calculation using the correlated sampling method
QMCCorrelationFunctionInterface for a parameterized function describing the interaction of two particles
QMCCorrelationFunctionFactoryObject factory which returns the correct QMCCorrelationFunction when a string keyword describing the correlation function is provided
QMCCorrelationFunctionParametersThis is a collection of parameters and related functions which describe the interaction of two particles of specific types
QMCDansWalkerInitialization
QMCDerivativePropertiesAll of the calculated quantities and properties that are derived from quantities and properties evaluated during a calculation
QMCDoubleEither the numerator or the denominator of a Greens function ratio
QMCEigenSearchAbstract implementation of a line search numerical optimization algorithm
QMCElectronNucleusCuspA class that replaces Gaussian orbitals with exponential functions near the nuclei
QMCElectronNucleusCuspParametersA container for the parameters for replacing a Gaussian orbital with an exponential function in the region of a nucleus
QMCEquilibrationArrayThis class contains an array of QMCExtendedProprties objects, where the ith element starts collecting statistics on the (2^i)th step
QMCExtendedPropertiesIncludes the data for a calculation as well as timing data as to when it was gathered
QMCFlagsInformation specifying how to perform this QMC calculation
QMCFunctions
QMCFunctionsFactoryObject factory which returns the correct QMCFunctions when a string keyword describing the correlation function is provided
QMCHarmonicOscillator
QMCHartreeFock
QMCInitializeWalkerInterface to algorithms which generate new walkers for a QMC calculation
QMCInitializeWalkerFactoryObject factory which returns the correct QMCInitialize walker when a string keyword describing the correlation function is provided
QMCInputAll input to a QMC calculation
QMCJastrowThis class calculates the value of the Jastrow function and its first two derivatives
QMCJastrowElectronElectronThis class calculates the value of the electron-electron part of the Jastrow function and its first two derivatives
QMCJastrowElectronNuclearThis class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives
QMCJastrowParametersThis class contains all of the parameters and correlation functons from which the Jastrow function is composed
QMCLinearizeStepLength
QMCLineSearchAbstract implementation of a line search numerical optimization algorithm
QMCLineSearchStepLengthSelectionAlgorithmInterface to algorithms which determine the proper step length to use during a line search optimization (QMCLineSearch)
QMCLineSearchStepLengthSelectionFactoryObject factory which returns the correct QMCLineSearchStepLengthSelectionAlgorithm when a string keyword describing the correlation function is provided
QMCManagerControls the major sections of a QMC calculation
QMCMikesBetterWalkerInitializationThis is the algorithm made to initialize walkers
QMCMikesBracketingStepLengthSelectorAlgorithm to determine the step length for a line search optimization developed by Michael Todd Feldmann
QMCMikesJackedWalkerInitializationThis is the algorithm made to initialize walkers
QMCMoleculeDescribes a particular molecular geometry
QMCNuclearForcesThis class will measure the nuclear forces for the system
QMCObjectiveFunctionObjective function optimized during a variational QMC (VMC) calculation to find the optimal wavefunction parameters
QMCObjectiveFunctionResultResults from the evaluation of an objective function during a QMC calculation
QMCOptimizationAlgorithmInterface for numerical optimization algorithms
QMCOptimizationFactoryObject factory which returns the correct QMCOptimizationAlgorithm specified in the calculation input data
QMCPolynomialAn extension of Polynomial which adds QMC specific functionality
QMCPotential_EnergyThe potential energy of the system
QMCPropertiesAll of the quantities and properties evaluated during a calculation
QMCPropertyAll of the statistical information used in calculating a quantity or property during a calculation
QMCPropertyArraysThis class has the same purpose as QMCProperties, except that I discovered that some MPI implementations do not handle mixing dynamic and static arrays in the same datatype if you're going to make an MPI datatype for it
QMCPsiPotential
QMCReadAndEvaluateConfigsCalculates properties (QMCProperties) from walkers and related data saved to a file during a QMC calculation
QMCRunCollection of walkers (QMCWalker) with the functionality to do the basic operations from which a QMC algorithm is built
QMCSCFJastrowThis class calculates the value of the wavefunction, its first two derivatives, and any other properties which are calculated from the wavefunction (local energy, etc
QMCSlaterAn array of Slater determinants describing like spin electrons from a 3N dimensional wavefunction
QMCStatisticStatistical information on a set of data
QMCSteepestDescentSteepest descent line search numerical optimization algorithm
QMCStopwatchesA collection of Stopwatch objects used to record information relevant to the timing of a QMC calculation
QMCSurferThis set of functions will "surf" a wavefunction
QMCThreeBodyCorrelationFunctionInterface for a parameterized function describing the interaction of a a nucleus and two electrons
QMCThreeBodyCorrelationFunctionFactoryObject factory which returns the correct QMCThreeBodyCorrelationFunction when a string keyword describing the correlation function is provided
QMCThreeBodyCorrelationFunctionParametersThis is a collection of parameters and related functions which describe the interaction of a nucleus and two electrons
QMCThreeBodyJastrowThis class calculates the value of the three body part of the Jastrow function and its first two derivatives
QMCValueStepLength
QMCWalkerAn instantaneous snapshot of all 3N electronic coordinates for a system
QMCWalkerDataThe QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker
QMCWavefunctionThe coefficients and parameters describing the trial wavefunction for the system
QMCWolfeStepLengthSelectorAlgorithm to determine the step length for a line search optimization so that the step length satisfies the Wolfe conditions
RadialDistributionsThis class contains the radial distribution functions for all atoms up to Argon
Random
SortedParameterScorePairListA sorted list of ParameterScorePair objects where the objects are ordered in an increasing order
StopwatchAn accurate software stopwatch
StringManipulationA set of functions to manipulate strings
Umrigar2CorrelationFunctionThis 2 body Jastrow function is based on the version described by Filippi and Umrigar in "Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules" in JCP 105, pg 213 1996
Williamson2CorrelationFunction
XMLElementXMLElement is a representation of an XML object
XMLParseExceptionAn XMLParseException is thrown when an error occures while parsing an XML stream
Yukawa2CorrelationFunction
ZeroCorrelationFunctionCorrelation function which describes noninteracting particles
ZeroThreeBodyCorrelationFunctionThis is the three body correlation function that returns zeros- there is no interaction between the particles

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