Class List

Here are the classes, structs, unions and interfaces with brief descriptions:
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::Allocator< Treal >
mat::AllocatorManager< Treal >
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Pack< T_rows, T_cols, T_ordering_kernel, T_repetitions >::Assign_to_packed< T_ordering_matrix >
MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::Pack< T_rows_block, T_cols_block, T_ordering_block, T_pack_type_kernel >::Assign_to_packed< T_ordering_matrix >
mat::ATAMatrix< Tmatrix, Treal >
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_info
basisset_shell_struct
BasissetNameRange
batch_struct
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
BoysFuncIntervalSetStruct
BoysFuncIntervalStruct
BoysFunctionManager
cluster_struct
SparsePattern::Column
CompareClass< RandomAccessIterator >
CompileTimeChecker< bool >Class template for use in static asserts
CompileTimeChecker< false >Specialization of class template for use in static asserts
ComplexMatrix
compute_grid_for_box_params_struct
compute_grid_thread_func_struct
ComputeGridResultValuesStruct
mat::CongrTransErrorMatrix< Tmatrix, Tmatrix2, Treal >
contrib_debug_struct
csr_index_pair_struct
csr_matrix_row_struct
csr_matrix_struct
distr_org_struct::Data
distr_org_mm_struct::Data
mat::DebugLevelHigh
mat::DebugLevelLow
mat::DebugLevelMedium
densityFileHeaderStruct
DensitySpecStruct
DensMatInfo
DftGridReader
DftIntegratorBl_
mat::DiffMatrix< Tmatrix, Treal >
DIISManager
DIISManagerRestricted
DIISManagerUnrestricted
distr_group_struct
distr_idxs_and_factor_struct
distr_list_description_struct
distr_org_mm_struct
distr_org_struct
DistributionSpecStruct
DistributionSpecStructLabeled
DistributionSpecStructWithIndexes
DistributionSpecStructWithIndexes2
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< Tmatrix, Treal >
mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >Truncation of general matrices with impact on matrix triple multiply as error measure
mat::EuclTruncationGeneral< Tmatrix, Treal >Truncation of general matrices
mat::EuclTruncationSymm< Tmatrix, Treal >Truncation of symmetric matrices
mat::EuclTruncationSymmElementLevel< Tmatrix, Treal >Truncation of symmetric matrices at the element level (used for mixed norm truncation)
mat::EuclTruncationSymmWithZ< Tmatrix, TmatrixZ, Treal >Truncation of symmetric matrices with Z
SparseMatrix::Exception
JK::ExchWeights
ExponentList
expRule< Treal >
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Pack< T_rows, T_cols, T_ordering_kernel, T_repetitions >::Extract_from_packed< T_ordering_matrix >
MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::Pack< T_rows_block, T_cols_block, T_ordering_block, T_pack_type_kernel >::Extract_from_packed< T_ordering_matrix >
mat::Failure
FCAccumulator
filename_or_string_struct
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< Treal, Tmatrix >::FunHelp class for bisection root finding calls
FuncList_
Functional_
FunctionalList
FunDensProp_
FunFirstFuncDrv
FunFourthFuncDrv
FunSecondFuncDrv
FunThirdFuncDrv
mat::Gblas
Ordering_row_wise::Get< T_row, T_col, T_rows, T_cols >
Ordering_col_wise::Get< T_row, T_col, T_rows, T_cols >
GetDensFromFockGetDensFromFock class containing parameters and functions for computing density matrix
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_element_struct
hermite_conversion_info_struct
Dft::HiCuGridParamsA structure describing the HiCu grid settings
host_name_struct
i_j_val_struct
identify_needed_elements_thread_struct
IntegralInfoContains coefficients needed for quick integral evaluation
IntegratorCase
IntegratorWithMemory
MMLimitTable::interaction_matrix_limit_range_struct
MMLimitTable::interaction_matrix_limit_struct
SparsePattern::IntervalRanges are upper-exclusive: involve i: lo <= i < hi
mat::Interval< Treal >
IterationInfo
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
KsData< Matrix >Structure describing the data needed by distributors
Kworker
MultipolePrepManager::l_m_struct
mat::arn::Lanczos< Treal, Tmatrix, Tvector >Class template for building Krylov subspaces with Lanczos
mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >
mat::arn::LanczosLargestMagnitudeEigIfSmall< Treal, Tmatrix, Tvector >
mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >
LinData
LinRespBlData
listsStruct
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_end, T_end >
LR::LRSolverLinear Response iterative solver using a variant of the Davidson method
mat::FileWritable::Manager
MatAccInvestigator< Treal, Tworker >
SCF::MatOptionsAn object respresenting the configuration of the matrix library
mat::Matrix< Treal, Telement >Matrix class and heart of the matrix library
Dft::Matrix
mat::Matrix< Treal >
matrix_description_struct
matrix_utilities_CompareClass< RandomAccessIterator >
mat::MatrixBase< Treal, Tmatrix >Base class for matrix API
mat::MatrixGeneral< Treal, Tmatrix >Normal matrix
mat::MatrixHierarchicBase< Treal, Telement >Base class for Matrix and Matrix specialization
MatrixParamsType
mat::MatrixSymmetric< Treal, Tmatrix >Symmetric matrix
mat::MatrixTriangular< Treal, Tmatrix >Upper non-unit triangular matrix
mat::arn::MatrixTridiagSymmetric< Treal >Tridiagonal symmetric matrix class template
MatVecMul
maxMomentVectorNormStruct
mat::MemUsage
minimal_distr_struct
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >Matrix multiplication template for architectures with SSE2 or higher and compilers that support C++ intrinsics for access to SSE instructions
MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >Template for matrix matrix multiplication that wraps around a kernel given as template argument
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
MultipolePrepManager
MyMolInfo
neighbor_basisfunc_struct
NeighbourList
LR::OneElOperatorAbstract interface to a one electron operator
CI::Options
SCF::Options
Ordering_col_wiseStruct for access to matrix elements stored in column wise order
Ordering_row_wiseStruct for access to matrix elements stored in row wise order
SCF::OutputOptions
MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Pack< T_rows, T_cols, T_ordering_kernel, T_repetitions >Class template for packing of matrix elements prior to matrix-matrix multiply
MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::Pack< T_rows_block, T_cols_block, T_ordering_block, T_pack_type_kernel >Template for for translations between unpacked and packed matrix storage
pair_status_struct
ED::Params
mat::Params
JK::Params
per::Perturbation< Treal, Tmatrix, Tvector >
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
Purification_sp2< MatrixType >Purification_sp2acc is a class which provides an interface for SP2 recursive expansion
Purification_sp2acc< MatrixType >Purification_sp2acc is a class which provides an interface for SP2ACC recursive expansion
PurificationGeneral< MatrixType >PurificationGeneral is an abstract class which provides an interface for SP2, SP2ACC and possibly other recursive expansions
PuriInfo
RadialGridA grid describing a radial grid for an atom with a specific charge
RadialSchemeRadialScheme describes the radial grid
RadialSchemeGC2
RadialSchemeLMG
RadialSchemeTurbo
RandomNumber
ResultMatContrib
RGFirstDrv
RGFourthDrv
RGSecondDrv
RGThirdDrv
rhoTreeNode_
ResultMatContrib::RowColVal
LR::SmallMatrix::RowProxy
SCF_general
SCF_restricted
SCF_statistics
SCF_timer
SCF_unrestricted
SecondDrv
setFromFullRule< Treal >
SetOfDistrsForV
SetOfDistrsForVInfo
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< Treal >
symb_matrix_element
mat::TC2< Treal, Tmatrix >Trace correcting purification
ThreadInfo
mat::Time
Util::TimeMeterTime-measuring class
mat::TripleMatrix< Tmatrix, Tmatrix2, Treal >
two_idx_SO_struct
uks_data
UksData< Matrix >
unique_exponent_struct
uxc_data
mat::ValidPtr< Tobj >Smart 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::VarVectorProxyOp< MultByS, SwapXY >Template based proxy object that uses bool-valued policies to perform the assignments
mat::Vector< Treal, Telement >Vector class
Vector3DA representation of Vector or point in cartesian space
mat::Vector< Treal >
Vector_intrin< Treal, Treg >Vector class template for access to SIMD operations
Vector_intrin< Treal, Treal >
mat::VectorGeneral< Treal, Tvector >
mat::VectorHierarchicBase< Treal, Telement >Base class for Vector and Vector specialization
vwn_params
Vxc_worker
working_directory_struct
xc_data
XcData
XCDistributorGga< Matrix >Distributes a GGA-type xc potential over the XC-matrix elements
XCDistributorGgaBlas
XCDistributorGgaU< Matrix >
XCDistributorLda< Matrix >Distributes a LDA-type xc potential over the XC-matrix elements, with optimization for a closed shell case
XCDistributorLdaBlas
XCEvaluator
XCEvaluatorRestricted
XCEvaluatorUnrestricted
mat::XmY< TX, TY >This proxy expresses the result of substraction of two objects, of possibly different types, TX and TY
mat::XpY< TX, TY >This proxy expresses the result of addition of two objects, of possibly different types, TX and TY
mat::Xtrans< TX >This proxy expresses the result of transposition of an object of type TX
mat::XY< TX, TY >This proxy expresses the result of multiplication of two objects, of possibly different types, TX and TY
mat::XYZ< TX, TY, TZ >This proxy expresses the result of multiplication of three objects, of possibly different types, TX, TY, and TZ
mat::XYZpUV< TX, TY, TZ, TU, TV >This proxy expresses the result of multiplication of three objects added to two other multiplied objects
yy_buffer_state
yy_trans_info
yyalloc
YYSTYPE

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