| Anderson2CorrelationFunction | |
| AngleDistributions | This 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 |
| AtomicOrbitalInverter | This class can invert any atomic orbital |
| Cambridge2CorrelationFunction | This correlation function is from the paper: Jastrow correlation factor for atoms, molecules, and solids Drummond, Towler, Needs Phys Rev B 70, 235119 (2004) |
| CambridgeThreeBodyCorrelationFunction | This is the three body correlation function described in Phys Rev B 70, 235119 (2004) |
| CKGeneticAlgorithm1 | A moderately greedy genetic algorithm for trying to globally optimize a function dreamed up by David Randall (Chip) Kent IV |
| Complex | An implementation of a complex number with the associated basic functions |
| CubicSpline | A 1-dimensional ( ) cubic spline interpolation |
| CubicSplineWithGeometricProgressionGrid | A 1-dimensional () cubic spline interpolation with a grid that is assumed to be spaced according to a geometric relationship for faster evaluation |
| DistributionInverter | Very crude 1-d distribution inverter |
| Exception | An Exception is thrown when an error occurs |
| FixedCuspPadeCorrelationFunction | Correlation function which uses a Pade expansion to describe particle-particle interactions |
| FunctionR1toR1 | An interface for a function from |
| IeeeMath | Functions for IEEE 754 floating point operations |
| JTS_ORBITAL | |
| JuliusCorrelationFunction | Correlation function which uses a Pade expansion to describe particle-particle interactions |
| LinearSpline | Very crude linear spline class |
| MathFunctions | A set of basic mathematical functions |
| PadeCorrelationFunction | Correlation function which uses a Pade expansion to describe particle-particle interactions |
| ParameterScorePair | A container which holds a set of parameters and an associated scalar score value |
| Polynomial | A one dimensional real polynomial |
| PowerSeries | A one dimensional real polynomial |
| QMCAmosBoringWalkerInitialization | |
| QMCBasisFunction | This class stores all of the parameters that a gaussian basis set is constructed from for a MOLECULE |
| QMCBasisFunctionCoefficients | This class stores all of the parameters that a gaussian basis set is constructed from for an ATOM |
| QMCBFGSQuasiNewtonLineSearch | BFGS Quasi-Newton line search numerical optimization algorithm |
| QMCConfigIO | This 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 |
| QMCCopyright | Central localtion for all copyright information relevant to QMcBeaver |
| QMCCorrelatedSamplingVMCOptimization | Optimize the parameters in a variational QMC (VMC) calculation using the correlated sampling method |
| QMCCorrelationFunction | Interface for a parameterized function describing the interaction of two particles |
| QMCCorrelationFunctionFactory | Object factory which returns the correct QMCCorrelationFunction when a string keyword describing the correlation function is provided |
| QMCCorrelationFunctionParameters | This is a collection of parameters and related functions which describe the interaction of two particles of specific types |
| QMCDansWalkerInitialization | |
| QMCDerivativeProperties | All of the calculated quantities and properties that are derived from quantities and properties evaluated during a calculation |
| QMCDouble | Either the numerator or the denominator of a Greens function ratio |
| QMCEigenSearch | Abstract implementation of a line search numerical optimization algorithm |
| QMCElectronNucleusCusp | A class that replaces Gaussian orbitals with exponential functions near the nuclei |
| QMCElectronNucleusCuspParameters | A container for the parameters for replacing a Gaussian orbital with an exponential function in the region of a nucleus |
| QMCEquilibrationArray | This class contains an array of QMCExtendedProprties objects, where the ith element starts collecting statistics on the (2^i)th step |
| QMCExtendedProperties | Includes the data for a calculation as well as timing data as to when it was gathered |
| QMCFlags | Information specifying how to perform this QMC calculation |
| QMCFunctions | |
| QMCFunctionsFactory | Object factory which returns the correct QMCFunctions when a string keyword describing the correlation function is provided |
| QMCHarmonicOscillator | |
| QMCHartreeFock | |
| QMCInitializeWalker | Interface to algorithms which generate new walkers for a QMC calculation |
| QMCInitializeWalkerFactory | Object factory which returns the correct QMCInitialize walker when a string keyword describing the correlation function is provided |
| QMCInput | All input to a QMC calculation |
| QMCJastrow | This class calculates the value of the Jastrow function and its first two derivatives |
| QMCJastrowElectronElectron | This class calculates the value of the electron-electron part of the Jastrow function and its first two derivatives |
| QMCJastrowElectronNuclear | This class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives |
| QMCJastrowParameters | This class contains all of the parameters and correlation functons from which the Jastrow function is composed |
| QMCLinearizeStepLength | |
| QMCLineSearch | Abstract implementation of a line search numerical optimization algorithm |
| QMCLineSearchStepLengthSelectionAlgorithm | Interface to algorithms which determine the proper step length to use during a line search optimization (QMCLineSearch) |
| QMCLineSearchStepLengthSelectionFactory | Object factory which returns the correct QMCLineSearchStepLengthSelectionAlgorithm when a string keyword describing the correlation function is provided |
| QMCManager | Controls the major sections of a QMC calculation |
| QMCMikesBetterWalkerInitialization | This is the algorithm made to initialize walkers |
| QMCMikesBracketingStepLengthSelector | Algorithm to determine the step length for a line search optimization developed by Michael Todd Feldmann |
| QMCMikesJackedWalkerInitialization | This is the algorithm made to initialize walkers |
| QMCMolecule | Describes a particular molecular geometry |
| QMCNuclearForces | This class will measure the nuclear forces for the system |
| QMCObjectiveFunction | Objective function optimized during a variational QMC (VMC) calculation to find the optimal wavefunction parameters |
| QMCObjectiveFunctionResult | Results from the evaluation of an objective function during a QMC calculation |
| QMCOptimizationAlgorithm | Interface for numerical optimization algorithms |
| QMCOptimizationFactory | Object factory which returns the correct QMCOptimizationAlgorithm specified in the calculation input data |
| QMCPolynomial | An extension of Polynomial which adds QMC specific functionality |
| QMCPotential_Energy | The potential energy of the system |
| QMCProperties | All of the quantities and properties evaluated during a calculation |
| QMCProperty | All of the statistical information used in calculating a quantity or property during a calculation |
| QMCPropertyArrays | This 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 | |
| QMCReadAndEvaluateConfigs | Calculates properties (QMCProperties) from walkers and related data saved to a file during a QMC calculation |
| QMCRun | Collection of walkers (QMCWalker) with the functionality to do the basic operations from which a QMC algorithm is built |
| QMCSCFJastrow | This class calculates the value of the wavefunction, its first two derivatives, and any other properties which are calculated from the wavefunction (local energy, etc |
| QMCSlater | An array of Slater determinants describing like spin electrons from a 3N dimensional wavefunction |
| QMCStatistic | Statistical information on a set of data |
| QMCSteepestDescent | Steepest descent line search numerical optimization algorithm |
| QMCStopwatches | A collection of Stopwatch objects used to record information relevant to the timing of a QMC calculation |
| QMCSurfer | This set of functions will "surf" a wavefunction |
| QMCThreeBodyCorrelationFunction | Interface for a parameterized function describing the interaction of a a nucleus and two electrons |
| QMCThreeBodyCorrelationFunctionFactory | Object factory which returns the correct QMCThreeBodyCorrelationFunction when a string keyword describing the correlation function is provided |
| QMCThreeBodyCorrelationFunctionParameters | This is a collection of parameters and related functions which describe the interaction of a nucleus and two electrons |
| QMCThreeBodyJastrow | This class calculates the value of the three body part of the Jastrow function and its first two derivatives |
| QMCValueStepLength | |
| QMCWalker | An instantaneous snapshot of all 3N electronic coordinates for a system |
| QMCWalkerData | The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker |
| QMCWavefunction | The coefficients and parameters describing the trial wavefunction for the system |
| QMCWolfeStepLengthSelector | Algorithm to determine the step length for a line search optimization so that the step length satisfies the Wolfe conditions |
| RadialDistributions | This class contains the radial distribution functions for all atoms up to Argon |
| Random | |
| SortedParameterScorePairList | A sorted list of ParameterScorePair objects where the objects are ordered in an increasing order |
| Stopwatch | An accurate software stopwatch |
| StringManipulation | A set of functions to manipulate strings |
| Umrigar2CorrelationFunction | This 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 | |
| XMLElement | XMLElement is a representation of an XML object |
| XMLParseException | An XMLParseException is thrown when an error occures while parsing an XML stream |
| Yukawa2CorrelationFunction | |
| ZeroCorrelationFunction | Correlation function which describes noninteracting particles |
| ZeroThreeBodyCorrelationFunction | This is the three body correlation function that returns zeros- there is no interaction between the particles |
