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 |

Generated on Sat Jul 5 16:14:00 2008 for QMcBeaver by 1.5.6