ergo
Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
abalpha_struct
abcd_struct
mat::Acceptable
mat::AcceptableMaxIter
ActiveBfShellsA class that is able to quickly determine the active shells that overlap with given box in space
mat::ATAMatrix
AtomSimple atom representation by its charge and cartesian coordinates
atom_box_struct
AtomicGrid
Ball
basis_func_group_info_for_box
basis_func_index_pair_struct
basis_func_index_pair_struct_1el
basis_func_pair_struct
basis_func_poly_struct
basis_func_term_struct
basis_set_range_struct
basisFuncGroupPairStruct
BasisFuncStruct_
BasisInfoStruct
basisset_atom_struct
basisset_shell_struct
basisset_struct
BasissetNameRange
BoxClass Box provides an ability to determine box containing all Objects
box_item_struct
box_level_struct
box_struct
box_struct_basic
BoxPartitioner"Block" partitioning is the only one implemented now..
BoxStruct_
BoxSystem
BoysFuncIntervalStruct
chunk_struct
cluster_struct
SparsePattern::Column
CompareClass
ComplexMatrix
compute_grid_for_box_params_struct
compute_grid_thread_func_struct
ComputeGridResultValuesStruct
mat::CongrTransErrorMatrix
contrib_debug_struct
CSR_element_struct
csr_index_pair_struct
csr_matrix_row_struct
csr_matrix_struct
mat::DebugLevelHigh
mat::DebugLevelLow
mat::DebugLevelMedium
DensfitData
densityFileHeaderStruct
DensitySpecStruct
DftGridReader
DftIntegratorBl_
mat::DiffMatrix
DIISManager
DIISManagerRestricted
DIISManagerUnrestricted
distr_group_struct
distr_idxs_and_factor_struct
distr_list_description_struct
distr_org_struct
DistributionSpecStruct_
DistributionSpecStructLabeled
DistributionSpecStructWithPairIdx
dmatElementStruct
LR::E2EvaluatorE2Evaluator interface provides a way to perform a linear transformation of supplied transition density matrix
LR::EigenSolverIterative Eigenvalue solver, extending the generic LRSolver
ErgoAn object representing the state of the input processor
ergo_barrier
ErgoE2EvaluatorErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator
ErgoGridStreamErgo-specific GridStream implementation
ErgoMolInfoErgo specific implementation of molecule-grid interface
ErgoOperator
mat::EuclTruncationBase
mat::EuclTruncationCongrTransMeasureTruncation of general matrices with impact on matrix triple multiply as error measure
mat::EuclTruncationGeneralTruncation of general matrices
mat::EuclTruncationSymmTruncation of symmetric matrices
mat::EuclTruncationSymmElementLevelTruncation of symmetric matrices at the element level (used for mixed norm truncation)
mat::EuclTruncationSymmWithZTruncation of symmetric matrices with Z
SparseMatrix::Exception
JK::ExchWeights
ExponentList
expRule< Treal >
mat::Failure
FCAccumulator
FileMatrix
mat::FileWritableWrite and read objects to/from file
FirstDrvA vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gradient of density grho
four_idx_AO_struct
four_idx_SO_struct
Dft::FullMatrix
FullMatrixWrapper
mat::TC2::FunHelp class for bisection root finding calls
FuncList_
Functional_
FunctionalList
FunDensProp_
FunFirstFuncDrv
FunFourthFuncDrv
FunSecondFuncDrv
FunThirdFuncDrv
mat::Gblas
GridGenerationParamsStruct
GridGenMolInfoGridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents
Dft::GridParamsA structure describing the grid settings
group_struct
hermite_conversion_contrib_struct
hermite_conversion_info_struct
Dft::HiCuGridParamsA structure describing the HiCu grid settings
host_name_struct
identify_needed_elements_thread_struct
IntegralInfoContains coefficients needed for quick integral evaluation
IntegratorCase
IntegratorWithMemory
interaction_matrix_limit_range_struct
interaction_matrix_limit_struct
SparsePattern::IntervalRanges are upper-exclusive: involve i: lo <= i < hi
mat::Interval
SparsePattern::Column::Iterator
J_std_joblist_thread_struct
JFMMWorkerData
JK_contribs_buffer_struct
job_list_entry_K_struct
job_list_multipole_entry_J_struct
job_list_standard_entry_J_struct
Jworker
Jworkertest
K_joblist_thread_struct
Kworker
l_m_struct
mat::arn::LanczosClass template for building Krylov subspaces with Lanczos
mat::arn::LanczosLargestMagnitudeEig
mat::arn::LanczosLargestMagnitudeEigIfSmall
LinData
LinRespBlData
listsStruct
LR::LRSolverLinear Response iterative solver using a variant of the Davidson method
mat::FileWritable::Manager
MatAccInvestigator
SCF::MatOptionsAn object respresenting the configuration of the matrix library
mat::MatrixMatrix class and heart of the matrix library
Dft::MatrixGeneric matrix interface
mat::Matrix< Treal >
matrix_description_struct
matrix_utilities_CompareClass
mat::MatrixBaseBase class for matrix API
mat::MatrixGeneralNormal matrix
mat::MatrixHierarchicBaseBase class for Matrix and Matrix specialization
mat::MatrixSymmetricSymmetric matrix
mat::MatrixTriangularUpper non-unit triangular matrix
mat::arn::MatrixTridiagSymmetricTridiagonal symmetric matrix class template
mat::MemUsage
minimal_distr_struct
MMInteractor
MMLimitTable
MMTranslator
MoleculeRepresentation of a molecule as a set of nuclei and total charge
monomial_info_struct
monomial_struct
multipole_struct_large
multipole_struct_small
MyMolInfo
neighbor_basisfunc_struct
NeighbourList
LR::OneElOperatorAbstract interface to a one electron operator
CI::Options
SCF::Options
SCF::OutputOptions
pair_status_struct
JK::Params
mat::Params
per::Perturbation
point_3d_struct
poly_12_struct
poly_12_term_struct
poly_1d_struct_symb
poly_1d_term_struct_symb
poly_3d_struct_symb
poly_3d_term_struct_symb
polydeg1struct
pqrs_struct
mat::Purification
mat::PuriInfoContains information about a purification process
mat::PuriStepInfoContains information about the matrix before a purification step and about the step
mat::PuriStepInfoDebug
mat::PuriStepInfoDebug< Treal, DebugLevelHigh >
RadialGridA grid describing a radial grid for an atom with a specific charge
RadialSchemeRadialScheme describes the radial grid
RadialSchemeGC2
RadialSchemeLMG
RadialSchemeTurbo
RandomNumber
RGFirstDrv
RGFourthDrv
RGSecondDrv
RGThirdDrv
rhoTreeNode_
LR::SmallMatrix::RowProxy
SCF_general
SCF_restricted
SCF_statistics
SCF_timer
SCF_unrestricted
SecondDrv
setFromFullRule
LR::SetOfEqSolverIterative Set Of Linear Equations solver, extending the generic LRSolver
ShellSpecStruct_
ShellSpecStructWithExtent
ShellTreeClass that allows to find in NLogN time all shells that overlap with a given box
mat::SingletonForTimings
mat::SizesAndBlocksDescribes dimensions of matrix and its blocks on all levels
SlaterDet_pair_struct
SlaterDet_struct
LR::SmallMatrixClass implementing dynamic resized two dimensional arrays
SO_struct
SparseMatrixSparse matrix structure optimized for XC data access pattern
SparseMatrixWrapper
SparsePatternA way to store sparse matrix patterns
SquareFuncIntegratorProvides temporary storage for compute_integral_of_square_of_basis_func
mat::FileWritable::Stats
StreamStreamlined, abstract grid generation class
StreamSaveContextSaves the grid saving context
Sum
symb_matrix_element
mat::TC2Trace correcting purification
ThreadInfo
mat::Time
mat::TripleMatrix
two_idx_SO_struct
uks_data
unique_exponent_struct
uxc_data
mat::ValidPtrSmart pointer class to control access to object
mat::MemUsage::Values
variableDescribes a variable recognized by the scripting system
LR::VarVectorVector of variables parametrising the solution to the linear response equations
LR::VarVectorCollectionCollection of vectors, usually handled at once
LR::VarVectorProxyOpTemplate based proxy object that uses bool-valued policies to perform the assignments
mat::VectorVector class
Vector3DA representation of Vector or point in cartesian space
mat::Vector< Treal >
mat::VectorGeneral
mat::VectorHierarchicBaseBase class for Vector and Vector specialization
vwn_params
Vxc_worker
working_directory_struct
xc_data
XcData
XCDistributorGgaBlas
XCDistributorLdaBlas
XCEvaluator
XCEvaluatorRestricted
XCEvaluatorUnrestricted
mat::XmYThis proxy expresses the result of substraction of two objects, of possibly different types, TX and TY
mat::XpYThis proxy expresses the result of addition of two objects, of possibly different types, TX and TY
mat::XtransThis proxy expresses the result of transposition of an object of type TX
mat::XYThis proxy expresses the result of multiplication of two objects, of possibly different types, TX and TY
mat::XYZThis proxy expresses the result of multiplication of three objects, of possibly different types, TX, TY, and TZ
mat::XYZpUVThis proxy expresses the result of multiplication of three objects added to two other multiplied objects
yy_buffer_state
yy_trans_info
yyalloc
YYSTYPE