ERKALE
ERKALE - DFT from Hel
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Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level 12]
oNERIfit
oC_ArrayList
oC_KFBlockRun
oC_KFDataBlockHeader32
oC_KFDataBlockHeader64
oC_KFFile
oC_KFIndexBlockEntry32
oC_KFIndexBlockEntry64
oC_KFIndexBlockHeader32
oC_KFIndexBlockHeader64
oC_KFSection
oC_KFSuperIndexBlock32
oC_KFSuperIndexBlock64
oC_KFSuperIndexBlockEntry32
oC_KFSuperIndexBlockEntry64
oC_KFSuperIndexBlockHeader32
oC_KFSuperIndexBlockHeader64
oC_KFVariable
oCangshell_tInfo for radial shell
oCangular_grid_tStructure for angular integration
oCAngularGridAngular integration grid on a radial shell of an atom
oCatom_tA structure for reading in atoms
oCAtomTable
oCBader
oCBaderGrid
oCbaderpoint_tHelper for tracking points in current path
oCBasisSetBasis set
oCBasisSetLibraryBasis set library class
oCbessel_tBessel function stack
oCbf_f_t
oCbf_tBasis function
oCbfpair_tHelper for parallellizing loops
oCboolset_tSetting with a boolean value
oCBoysBoys localization
oCBrockettBrockett
oCBroydenBroyden convergence accelerator
oCcandidate_t
oCCartesianExpansionSpherical expansion of px^l py^m pz^n
oCCasidaClass for performing Casida calculations
oCCasidaGridPerform integral over molecular grid
oCCasidaShellPerform integral over atomic grid
oCCheckpointCheckpointing class
oCco_exps_tHelper for maxwidth_exps_table
oCcompleteness_scan_tParameters for completeness scan
oCCompletenessOptimizerCompleteness optimizer class
oCcompprof_am_tStructure for completeness profile
oCcompprof_tCompleteness profiles for a given element
oCcontr_tStructure for contractions
oCconvergence_tConvergence criteria
oCcoords_tCoordinates structure
oCcoprof_tStructure for completeness-optimized basis set
oCcorange_t
oCcoupl_coeff_tCoupling coefficient
oCcubecoord_t
oCcxKDigestorComplex exchange matrix digestor
oCdens_list_tHelper for determining density cutoffs for plots
oCDensityFitDensity fitting routines
oCdERIWorkerWorker for computing electron repulsion integrals
oCdERIWorker_srlrWorker for computing short- and long-range electron repulsion integrals
oCdft_tDFT settings
oCDFTGridDFT quadrature grid
oCDIISDIIS - Direct Inversion in the Iterative Subspace and ADIIS
oCdiis_pol_entry_tSpin-polarized entry
oCdiis_unpol_entry_tSpin-unpolarized entry
oCdouble_st_tDouble precision number
oCdouble_vec_st_tArray of doubles
oCdoubleset_tSetting with a double-type value
oCEdmistonEdmiston-Ruedenberg localization
oCeigenvectorHelper for eigenvector sorts
oCel_conf_tElectronic configuration
oCElementBasisSetBasis set for an element
oCEMDFunctions for evaluating properties of the electron momentum density
oCemd_tStructure for holding radial EMD
oCEMDEvaluatorRadial EMD evaluator
oCenergy_tEnergy info
oCEnergyOptimizer
oCeri_precursor_tPrecursor data for ERIs
oCERIcholCholesky decomposition of ERIs
oCeripair_tHelper for integral sorts
oCERIscreenScreening of electron repulsion integrals
oCERItableTable of electron repulsion integrals
oCERIWorkerWorker for computing electron repulsion integrals
oCERIWorker_srlrWorker for computing short- and long-range electron repulsion integrals
oCexpansion_tExpansion of orbitals
oCFDHessian
oCFMLocFourth moment localization
oCForceDigestorForce digestor
oCFourierPoly_1DComputes the 1-dimensional Fourier polynomial needed for the Fourier transforms of Gaussian basis functions
oCfunc_tStruct for a functional
oCFunctionShellSystem default location for basis sets
oCGauntTable of Gaunt coefficients
oCGaussianEMDEvaluatorEMD in Gaussian basis set
oCGaussianShellA shell of Gaussian basis functions of a given angular momentum, sharing the same exponential contraction
oCgrid_partition_tHelper for grid parallellization and basis function calculation
oCgridpoint_t
oCgs_conf_tGround state configuration
oCGTO_FourierCompute Fourier transform of Gaussian Type Orbital
oCHirshfeldHirshfeld atomic densities
oCHirshfeldAtomHirshfeld atomic density
oCHirshfeldI
oCint_st_tInteger value
oCint_vec_st_tArray of integers
oCIntegralDigestorIntegral digestor
oCIntegralWorkerWorker for dealing with electron repulsion integrals and their derivatives
oCintset_tSetting with an integer value
oCJDigestorCoulomb matrix digestor
oCJFDigestorCoulomb force digestor
oCKDigestorExchange matrix digestor
oCKFDigestorExchange force digestor
oCLBFGS
oClebedev_point_tCoordinates and weight for a point in Lebedev quadrature
oClibxc_debug_tHelper for getting data
oClibxc_dens_tHelper for debugging output: density input
oClibxc_pot_tHelper for debugging output: potential output
oClinesearch_t
oClmtransClass for calculating XRS
oCloopidx_t
oCmomentum_transfer_seriesClass for computing momentum transfer matrices using a series expansion
oCnoneqradf_tList of identical functions
oCnuc_tNucleus type
oCnucleus_tNucleus structure
oCopthelper_t
oCovl_sort_tHelper for sorting orbitals into maximum overlap
oCPipekPipek-Mezey localization
oCpoly1d_tHelper for 1D Fourier polynomials
oCprod_fourier
oCprod_fourier_contr_tStructure for contraction in transform
oCprod_fourier_tStructure for Fourier transform of product of basis functions
oCprod_gaussian_1dOne dimensional product
oCprod_gaussian_1d_contr_tStructure for contraction in 1d product
oCprod_gaussian_1d_tStructure for 1d product
oCprod_gaussian_3dThree dimensional product
oCprod_gaussian_3d_contr_tStructure for contraction in 3d product
oCprod_gaussian_3d_tStructure for 3d product
oCpz_rot_par_tClassify parameters
oCpzmet_tPerdew-Zunger SIC mode
oCPZStabilityPZ optimizer and stability analysis
oCrad_int_tRadial integrals stack
oCradf_val_tValue of radial function
oCradial_grid_tStructure for radial integration
oCRadialFourierClass for (basis set independent) normalized radial wfs
oCRadialGaussianGaussian radial function
oCRadialSlaterSlater-type radial function
oCrDIISSpin-restricted DIIS
oCreal_expansion_tExpansion of orbitals
oCrscf_tRestricted solver info
oCSCFSelf-consistent field solver routines
oCSettingsSettings used for a calculations
oCshell_data_tFixed-length data for shell
oCshellf_tStructure for defining shells of functions
oCshellpair_tStructure for unique shell pairs
oCSlaterEMDEvaluatorEMD in Slater basis set
oCspectrum_t
oCSphericalExpansionClass for working with spherical harmonics expansions
oCSphericalExpansionMultiplicationTableMultiplication table of spherical harmonics
oCstates_pair_t
oCsto_params_tParameters of Slater function to fit
oCStockholderStockholder grid
oCStockholderAtom
oCStorageClass for storing input data
oCstring_st_tString value
oCstringset_tSetting with a string value
oCTimerA timer routine
oCtotal_coupl_tCoupling list
oCtrans3d_tFourier transform of GTO is of the form $ c_{l,m,n} p_x^l p_y^m p_z^n exp(-z p^2) $
oCuDIISSpin-unrestricted DIIS
oCUnitaryFunctionUnitary function optimizer, used to hold values during the optimization
oCUnitaryOptimizerUnitary optimization worker
oCuscf_tUnrestricted solver info
oCXRSSCF
\Cylmcoeff_tCoefficient of expansion in spherical harmonics $ \sum_{lm} c_{lm} Y_{lm} $