abalpha_struct | |
abcd_struct | |
mat::Acceptable | |
mat::AcceptableMaxIter | |
ActiveBfShells | A class that is able to quickly determine the active shells that overlap with given box in space |
mat::ATAMatrix | |
Atom | Simple 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 | |
Box | Class 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::E2Evaluator | E2Evaluator interface provides a way to perform a linear transformation of supplied transition density matrix |
LR::EigenSolver | Iterative Eigenvalue solver, extending the generic LRSolver |
Ergo | An object representing the state of the input processor |
ergo_barrier | |
ErgoE2Evaluator | ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator |
ErgoGridStream | Ergo-specific GridStream implementation |
ErgoMolInfo | Ergo specific implementation of molecule-grid interface |
ErgoOperator | |
mat::EuclTruncationBase | |
mat::EuclTruncationCongrTransMeasure | Truncation of general matrices with impact on matrix triple multiply as error measure |
mat::EuclTruncationGeneral | Truncation of general matrices |
mat::EuclTruncationSymm | Truncation of symmetric matrices |
mat::EuclTruncationSymmElementLevel | Truncation of symmetric matrices at the element level (used for mixed norm truncation) |
mat::EuclTruncationSymmWithZ | Truncation of symmetric matrices with Z |
SparseMatrix::Exception | |
JK::ExchWeights | |
ExponentList | |
expRule< Treal > | |
mat::Failure | |
FCAccumulator | |
FileMatrix | |
mat::FileWritable | Write and read objects to/from file |
FirstDrv | A 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::Fun | Help class for bisection root finding calls |
FuncList_ | |
Functional_ | |
FunctionalList | |
FunDensProp_ | |
FunFirstFuncDrv | |
FunFourthFuncDrv | |
FunSecondFuncDrv | |
FunThirdFuncDrv | |
mat::Gblas | |
GridGenerationParamsStruct | |
GridGenMolInfo | GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents |
Dft::GridParams | A structure describing the grid settings |
group_struct | |
hermite_conversion_contrib_struct | |
hermite_conversion_info_struct | |
Dft::HiCuGridParams | A structure describing the HiCu grid settings |
host_name_struct | |
identify_needed_elements_thread_struct | |
IntegralInfo | Contains coefficients needed for quick integral evaluation |
IntegratorCase | |
IntegratorWithMemory | |
interaction_matrix_limit_range_struct | |
interaction_matrix_limit_struct | |
SparsePattern::Interval | Ranges 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::Lanczos | Class template for building Krylov subspaces with Lanczos |
mat::arn::LanczosLargestMagnitudeEig | |
mat::arn::LanczosLargestMagnitudeEigIfSmall | |
LinData | |
LinRespBlData | |
listsStruct | |
LR::LRSolver | Linear Response iterative solver using a variant of the Davidson method |
mat::FileWritable::Manager | |
MatAccInvestigator | |
SCF::MatOptions | An object respresenting the configuration of the matrix library |
mat::Matrix | Matrix class and heart of the matrix library |
Dft::Matrix | Generic matrix interface |
mat::Matrix< Treal > | |
matrix_description_struct | |
matrix_utilities_CompareClass | |
mat::MatrixBase | Base class for matrix API |
mat::MatrixGeneral | Normal matrix |
mat::MatrixHierarchicBase | Base class for Matrix and Matrix specialization |
mat::MatrixSymmetric | Symmetric matrix |
mat::MatrixTriangular | Upper non-unit triangular matrix |
mat::arn::MatrixTridiagSymmetric | Tridiagonal symmetric matrix class template |
mat::MemUsage | |
minimal_distr_struct | |
MMInteractor | |
MMLimitTable | |
MMTranslator | |
Molecule | Representation 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::OneElOperator | Abstract 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::PuriInfo | Contains information about a purification process |
mat::PuriStepInfo | Contains information about the matrix before a purification step and about the step |
mat::PuriStepInfoDebug | |
mat::PuriStepInfoDebug< Treal, DebugLevelHigh > | |
RadialGrid | A grid describing a radial grid for an atom with a specific charge |
RadialScheme | RadialScheme 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::SetOfEqSolver | Iterative Set Of Linear Equations solver, extending the generic LRSolver |
ShellSpecStruct_ | |
ShellSpecStructWithExtent | |
ShellTree | Class that allows to find in NLogN time all shells that overlap with a given box |
mat::SingletonForTimings | |
mat::SizesAndBlocks | Describes dimensions of matrix and its blocks on all levels |
SlaterDet_pair_struct | |
SlaterDet_struct | |
LR::SmallMatrix | Class implementing dynamic resized two dimensional arrays |
SO_struct | |
SparseMatrix | Sparse matrix structure optimized for XC data access pattern |
SparseMatrixWrapper | |
SparsePattern | A way to store sparse matrix patterns |
SquareFuncIntegrator | Provides temporary storage for compute_integral_of_square_of_basis_func |
mat::FileWritable::Stats | |
Stream | Streamlined, abstract grid generation class |
StreamSaveContext | Saves the grid saving context |
Sum | |
symb_matrix_element | |
mat::TC2 | Trace correcting purification |
ThreadInfo | |
mat::Time | |
mat::TripleMatrix | |
two_idx_SO_struct | |
uks_data | |
unique_exponent_struct | |
uxc_data | |
mat::ValidPtr | Smart pointer class to control access to object |
mat::MemUsage::Values | |
variable | Describes a variable recognized by the scripting system |
LR::VarVector | Vector of variables parametrising the solution to the linear response equations |
LR::VarVectorCollection | Collection of vectors, usually handled at once |
LR::VarVectorProxyOp | Template based proxy object that uses bool-valued policies to perform the assignments |
mat::Vector | Vector class |
Vector3D | A representation of Vector or point in cartesian space |
mat::Vector< Treal > | |
mat::VectorGeneral | |
mat::VectorHierarchicBase | Base class for Vector and Vector specialization |
vwn_params | |
Vxc_worker | |
working_directory_struct | |
xc_data | |
XcData | |
XCDistributorGgaBlas | |
XCDistributorLdaBlas | |
XCEvaluator | |
XCEvaluatorRestricted | |
XCEvaluatorUnrestricted | |
mat::XmY | This proxy expresses the result of substraction of two objects, of possibly different types, TX and TY |
mat::XpY | This proxy expresses the result of addition of two objects, of possibly different types, TX and TY |
mat::Xtrans | This proxy expresses the result of transposition of an object of type TX |
mat::XY | This proxy expresses the result of multiplication of two objects, of possibly different types, TX and TY |
mat::XYZ | This proxy expresses the result of multiplication of three objects, of possibly different types, TX, TY, and TZ |
mat::XYZpUV | This proxy expresses the result of multiplication of three objects added to two other multiplied objects |
yy_buffer_state | |
yy_trans_info | |
yyalloc | |
YYSTYPE | |