Index

A

AngularMomentum (C++ type)

E

ExchCXX::Functional (C++ class) EXCHCXX_ENABLE_CUDA variable, [1]

EXCHCXX_ENABLE_HIP variable, [1]

G

GauXC::Atom (C++ struct) GauXC::Atom::Atom (C++ function) GauXC::Atom::x (C++ member) GauXC::Atom::y (C++ member) GauXC::Atom::Z (C++ member) GauXC::Atom::z (C++ member) GauXC::AtomicGridSizeDefault (C++ enum) GauXC::AtomicGridSizeDefault::FineGrid (C++ enumerator) GauXC::AtomicGridSizeDefault::GM3 (C++ enumerator) GauXC::AtomicGridSizeDefault::GM5 (C++ enumerator) GauXC::AtomicGridSizeDefault::SuperFineGrid (C++ enumerator) GauXC::AtomicGridSizeDefault::UltraFineGrid (C++ enumerator) GauXC::AtomicNumber (C++ type) GauXC::BasisSet (C++ struct) GauXC::BasisSet::BasisSet (C++ function) GauXC::BasisSet::nbf (C++ function) GauXC::BasisSet::nshells (C++ function) GauXC::BatchSize (C++ type) GauXC::DeviceRuntimeEnvironment (C++ class) GauXC::DeviceRuntimeEnvironment::device_memory (C++ function) GauXC::DeviceRuntimeEnvironment::device_memory_size (C++ function) GauXC::DeviceRuntimeEnvironment::DeviceRuntimeEnvironment (C++ function), [1] GauXC::DeviceRuntimeEnvironment::owns_memory (C++ function) GauXC::DeviceRuntimeEnvironment::release_buffer (C++ function) GauXC::DeviceRuntimeEnvironment::set_buffer (C++ function) GauXC::ExecutionSpace (C++ enum) GauXC::ExecutionSpace::Device (C++ enumerator) GauXC::ExecutionSpace::Host (C++ enumerator) GauXC::generic_gauxc_exception (C++ class) GauXC::generic_gauxc_exception::what (C++ function) GauXC::LoadBalancer (C++ class) GauXC::LoadBalancerFactory (C++ class) GauXC::LoadBalancerFactory::get_instance (C++ function) GauXC::LoadBalancerFactory::get_shared_instance (C++ function) GauXC::LoadBalancerFactory::LoadBalancerFactory (C++ function) GauXC::MolecularWeights (C++ class) GauXC::MolecularWeights::modify_weights (C++ function) GauXC::MolecularWeightsFactory (C++ class) GauXC::MolecularWeightsFactory::get_instance (C++ function) GauXC::MolecularWeightsFactory::get_shared_instance (C++ function) GauXC::MolecularWeightsFactory::MolecularWeightsFactory (C++ function) GauXC::MolecularWeightsSettings (C++ struct) GauXC::MolecularWeightsSettings::becke_size_adjustment (C++ member) GauXC::MolecularWeightsSettings::weight_alg (C++ member) GauXC::Molecule (C++ class) GauXC::Molecule::maxZ (C++ function) GauXC::Molecule::Molecule (C++ function) GauXC::Molecule::natoms (C++ function) GauXC::Molecule::operator== (C++ function) GauXC::MolGrid (C++ class) GauXC::MolGrid::GauXC::MolGridFactory::create_default_molgrid (C++ function), [1] GauXC::OneDFTSettings (C++ struct) GauXC::PruningScheme (C++ enum) GauXC::PruningScheme::Robust (C++ enumerator) GauXC::PruningScheme::Treutler (C++ enumerator) GauXC::PruningScheme::Unpruned (C++ enumerator) GauXC::RadialQuad (C++ enum) GauXC::RadialQuad::Becke (C++ enumerator) GauXC::RadialQuad::MuraKnowles (C++ enumerator) GauXC::RadialQuad::MurrayHandyLaming (C++ enumerator) GauXC::RadialQuad::TreutlerAhlrichs (C++ enumerator) GauXC::read_hdf5_record (C++ function), [1] GauXC::RuntimeEnvironment (C++ class) GauXC::RuntimeEnvironment::as_device_runtime (C++ function) GauXC::RuntimeEnvironment::comm_rank (C++ function) GauXC::RuntimeEnvironment::comm_size (C++ function) GauXC::RuntimeEnvironment::RuntimeEnvironment (C++ function) GauXC::Shell (C++ class) GauXC::Shell::alpha (C++ function), [1] GauXC::Shell::alpha_ (C++ member) GauXC::Shell::alpha_data (C++ function) GauXC::Shell::cart_array (C++ type) GauXC::Shell::cart_size (C++ function) GauXC::Shell::coeff (C++ function), [1] GauXC::Shell::coeff_ (C++ member) GauXC::Shell::coeff_data (C++ function) GauXC::Shell::cutoff_radius (C++ function) GauXC::Shell::cutoff_radius_ (C++ member) GauXC::Shell::l (C++ function) GauXC::Shell::l_ (C++ member) GauXC::Shell::nprim (C++ function) GauXC::Shell::nprim_ (C++ member) GauXC::Shell::O (C++ function), [1] GauXC::Shell::O_ (C++ member) GauXC::Shell::O_data (C++ function) GauXC::Shell::operator== (C++ function) GauXC::Shell::prim_array (C++ type) GauXC::Shell::pure (C++ function) GauXC::Shell::pure_ (C++ member) GauXC::Shell::pure_size (C++ function) GauXC::Shell::set_pure (C++ function) GauXC::Shell::set_shell_tolerance (C++ function) GauXC::Shell::size (C++ function) GauXC::Shell::tolerance_ (C++ member) GauXC::write_hdf5_record (C++ function), [1] GauXC::XCIntegrator (C++ class) GauXC::XCIntegrator::eval_exc (C++ function), [1], [2] GauXC::XCIntegrator::eval_exc_vxc (C++ function), [1], [2] GauXC::XCIntegrator::eval_exc_vxc_onedft (C++ function) GauXC::XCIntegrator::integrate_den (C++ function) GauXC::XCIntegrator::matrix_type (C++ type) GauXC::XCIntegrator::value_type (C++ type) GauXC::XCIntegratorFactory (C++ class) GauXC::XCIntegratorFactory::get_instance (C++ function) GauXC::XCIntegratorFactory::get_shared_instance (C++ function) GauXC::XCIntegratorFactory::XCIntegratorFactory (C++ function) GauXC::XCWeightAlg (C++ enum) GauXC::XCWeightAlg::Becke (C++ enumerator) GauXC::XCWeightAlg::LKO (C++ enumerator) GauXC::XCWeightAlg::NOTPARTITIONED (C++ enumerator) GauXC::XCWeightAlg::SSF (C++ enumerator) gauxc_atom_type (fortran type) GauXC_AtomicGridSizeDefault (C enum) gauxc_atomicgridsizedefault (fortran type) GauXC_AtomicGridSizeDefault.GauXC_AtomicGridSizeDefault_FineGrid (C enumerator) GauXC_AtomicGridSizeDefault.GauXC_AtomicGridSizeDefault_GM3 (C enumerator) GauXC_AtomicGridSizeDefault.GauXC_AtomicGridSizeDefault_GM5 (C enumerator) GauXC_AtomicGridSizeDefault.GauXC_AtomicGridSizeDefault_SuperFineGrid (C enumerator) GauXC_AtomicGridSizeDefault.GauXC_AtomicGridSizeDefault_UltraFineGrid (C enumerator) gauxc_basisset (module) gauxc_basisset_delete() (fortran function) gauxc_basisset_new() (fortran function) gauxc_basisset_new_from_shells() (fortran function) gauxc_basisset_read_hdf5_record (C function) gauxc_basisset_read_hdf5_record() (fortran subroutine) gauxc_basisset_type (fortran type) gauxc_basisset_write_hdf5_record (C function) gauxc_basisset_write_hdf5_record() (fortran subroutine) GAUXC_CPU_SNLINK_MAX_AM (C macro) GAUXC_CPU_XC_MAX_AM (C macro) gauxc_device_runtime_environment_new() (fortran function) gauxc_device_runtime_environment_new_mem() (fortran function) gauxc_device_runtime_environment_new_mem_mpi() (fortran function) gauxc_device_runtime_environment_new_mem_mpi_f08() (fortran function) gauxc_device_runtime_environment_new_mpi() (fortran function) gauxc_device_runtime_environment_new_mpi_f08() (fortran function) GAUXC_ENABLE_C variable, [1], [2], [3] GAUXC_ENABLE_CUDA variable, [1], [2], [3] GAUXC_ENABLE_CUTLASS variable, [1] GAUXC_ENABLE_FORTRAN variable, [1], [2], [3] GAUXC_ENABLE_GAU2GRID variable, [1] GAUXC_ENABLE_HDF5 variable, [1], [2] GAUXC_ENABLE_HIP variable, [1], [2] GAUXC_ENABLE_MAGMA variable, [1] GAUXC_ENABLE_MPI variable, [1], [2], [3], [4], [5], [6], [7], [8] GAUXC_ENABLE_NCCL variable, [1] GAUXC_ENABLE_ONEDFT variable, [1], [2], [3], [4]

GAUXC_ENABLE_OPENMP variable GAUXC_ENABLE_TESTS variable gauxc_execution_space (fortran type) GauXC_ExecutionSpace (C enum) GauXC_ExecutionSpace.GauXC_ExecutionSpace_Device (C enumerator) GauXC_ExecutionSpace.GauXC_ExecutionSpace_Host (C enumerator) gauxc_external_hdf5 (module), [1] gauxc_functional_type (fortran type) GAUXC_GPU_SNLINK_MAX_AM (C macro) GAUXC_GPU_XC_MAX_AM (C macro) GAUXC_HAS_C (C macro) GAUXC_HAS_CUDA (C macro) GAUXC_HAS_CUTLASS (C macro) GAUXC_HAS_DEVICE (C macro) GAUXC_HAS_FORTRAN (C macro) GAUXC_HAS_GAU2GRID (C macro) GAUXC_HAS_HDF5 (C macro) GAUXC_HAS_HIP (C macro) GAUXC_HAS_HOST (C macro) GAUXC_HAS_MAGMA (C macro) GAUXC_HAS_MPI (C macro) GAUXC_HAS_NCCL (C macro) GAUXC_HAS_ONEDFT (C macro) gauxc_integrator (module) gauxc_integrator_eval_exc_gks() (fortran subroutine) gauxc_integrator_eval_exc_rks() (fortran subroutine) gauxc_integrator_eval_exc_uks() (fortran subroutine) gauxc_integrator_eval_exc_vxc_gks() (fortran subroutine) gauxc_integrator_eval_exc_vxc_onedft_uks() (fortran subroutine) gauxc_integrator_eval_exc_vxc_rks() (fortran subroutine) gauxc_integrator_eval_exc_vxc_uks() (fortran subroutine) gauxc_integrator_integrate_den() (fortran subroutine) gauxc_integrator_new() (fortran function) gauxc_integrator_type (fortran type) gauxc_load_balancer (module) gauxc_load_balancer_delete() (fortran function) gauxc_load_balancer_factory_delete() (fortran subroutine) gauxc_load_balancer_factory_get_instance() (fortran function) gauxc_load_balancer_factory_new() (fortran function) gauxc_load_balancer_factory_type (fortran type) gauxc_load_balancer_type (fortran type) gauxc_molecular_weights (module) gauxc_molecular_weights_delete() (fortran function) gauxc_molecular_weights_factory_delete() (fortran function) gauxc_molecular_weights_factory_get_instance() (fortran function) gauxc_molecular_weights_factory_new() (fortran function) gauxc_molecular_weights_factory_type (fortran type) gauxc_molecular_weights_modify_weights() (fortran function) gauxc_molecular_weights_settings (fortran type) gauxc_molecular_weights_type (fortran type) gauxc_molecule (module) gauxc_molecule_delete() (fortran function) gauxc_molecule_new() (fortran function) gauxc_molecule_new_from_atoms() (fortran function) gauxc_molecule_read_hdf5_record (C function) gauxc_molecule_read_hdf5_record() (fortran subroutine) gauxc_molecule_type (fortran type) gauxc_molecule_write_hdf5_record (C function) gauxc_molecule_write_hdf5_record() (fortran subroutine) gauxc_molgrid (module) gauxc_molgrid_delete() (fortran function) gauxc_molgrid_new_default() (fortran function) gauxc_molgrid_type (fortran type) GauXC_PruningScheme (C enum) gauxc_pruningscheme (fortran type) GauXC_PruningScheme.GauXC_PruningScheme_Robust (C enumerator) GauXC_PruningScheme.GauXC_PruningScheme_Treutler (C enumerator) GauXC_PruningScheme.GauXC_PruningScheme_Unpruned (C enumerator) GauXC_RadialQuad (C enum) gauxc_radialquad (fortran type) GauXC_RadialQuad.GauXC_RadialQuad_Becke (C enumerator) GauXC_RadialQuad.GauXC_RadialQuad_MuraKnowles (C enumerator) GauXC_RadialQuad.GauXC_RadialQuad_MurrayHandyLaming (C enumerator) GauXC_RadialQuad.GauXC_RadialQuad_TreutlerAhlrichs (C enumerator) gauxc_runtime_environment (module) gauxc_runtime_environment_delete() (fortran function) gauxc_runtime_environment_new() (fortran function) gauxc_runtime_environment_new_mpi() (fortran function) gauxc_runtime_environment_new_mpi_f08() (fortran function) gauxc_runtime_environment_type (fortran type) gauxc_shell_type (fortran type) gauxc_status (module) gauxc_status_message() (fortran function) gauxc_status_type (fortran type) GauXC_XCWeightAlg (C enum) gauxc_xcweightalg (fortran type) GauXC_XCWeightAlg.GauXC_XCWeightAlg_Becke (C enumerator) GauXC_XCWeightAlg.GauXC_XCWeightAlg_LKO (C enumerator) GauXC_XCWeightAlg.GauXC_XCWeightAlg_NOTPARTITIONED (C enumerator) GauXC_XCWeightAlg.GauXC_XCWeightAlg_SSF (C enumerator) GauXCAngularSize (C++ type) GauXCAtom (C struct) GauXCAtom.x (C member) GauXCAtom.y (C member) GauXCAtom.Z (C member) GauXCAtom.z (C member) GauXCBasisSet (C struct) GauXCBasisSet.gauxc_basisset_delete (C function) GauXCBasisSet.gauxc_basisset_new (C function) GauXCBasisSet.gauxc_basisset_new_from_shells (C function) GauXCFunctional (C struct) GauXCIntegrator (C struct) GauXCIntegrator.gauxc_integrator_delete (C function) GauXCIntegrator.gauxc_integrator_eval_exc_gks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_rks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_uks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_vxc_gks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_vxc_onedft_uks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_vxc_rks (C function) GauXCIntegrator.gauxc_integrator_eval_exc_vxc_uks (C function) GauXCIntegrator.gauxc_integrator_integrate_den (C function) GauXCIntegrator.gauxc_integrator_new (C function) GauXCLoadBalancer (C struct) GauXCLoadBalancer.gauxc_load_balancer_delete (C function) GauXCLoadBalancerFactory (C struct) GauXCLoadBalancerFactory.gauxc_load_balancer_factory_delete (C function) GauXCLoadBalancerFactory.gauxc_load_balancer_factory_get_instance (C function) GauXCLoadBalancerFactory.gauxc_load_balancer_factory_new (C function) GauXCMolecularWeights (C struct) GauXCMolecularWeights.gauxc_molecular_weights_delete (C function) GauXCMolecularWeights.gauxc_molecular_weights_modify_weights (C function) GauXCMolecularWeightsFactory (C struct) GauXCMolecularWeightsFactory.gauxc_molecular_weights_factory_delete (C function) GauXCMolecularWeightsFactory.gauxc_molecular_weights_factory_get_instance (C function) GauXCMolecularWeightsFactory.gauxc_molecular_weights_factory_new (C function) GauXCMolecularWeightsSettings (C struct) GauXCMolecularWeightsSettings.becke_size_adjustment (C member) GauXCMolecularWeightsSettings.weight_alg (C member) GauXCMolecule (C struct) GauXCMolecule.gauxc_molecule_delete (C function) GauXCMolecule.gauxc_molecule_new (C function) GauXCMolecule.gauxc_molecule_new_from_atoms (C function) GauXCMolGrid (C struct) GauXCMolGrid.gauxc_molgrid_delete (C function) GauXCMolGrid.gauxc_molgrid_new_default (C function) GauXCRadialSize (C++ type) GauXCRuntimeEnvironment (C struct) GauXCRuntimeEnvironment.gauxc_device_runtime_environment_new (C function) GauXCRuntimeEnvironment.gauxc_runtime_environment_comm_rank (C function) GauXCRuntimeEnvironment.gauxc_runtime_environment_comm_size (C function) GauXCRuntimeEnvironment.gauxc_runtime_environment_delete (C function) GauXCRuntimeEnvironment.gauxc_runtime_environment_new (C function) GauXCRuntimeEnvironment.gauxc_runtime_environment_new_mem (C function) GauXCShell (C struct) GauXCShell.alpha (C member) GauXCShell.coeff (C member) GauXCShell.l (C member) GauXCShell.nprim (C member) GauXCShell.O (C member) GauXCShell.pure (C member) GauXCShell.shell_tolerance (C member) GauXCStatus (C struct) GauXCStatus.code (C member) GauXCStatus.message (C member)

P

PrimSize (C++ type)

S

SphericalType (C++ type)

V

variable EXCHCXX_ENABLE_CUDA, [1] EXCHCXX_ENABLE_HIP, [1] GAUXC_ENABLE_C, [1], [2], [3] GAUXC_ENABLE_CUDA, [1], [2], [3] GAUXC_ENABLE_CUTLASS, [1] GAUXC_ENABLE_FORTRAN, [1], [2], [3] GAUXC_ENABLE_GAU2GRID, [1] GAUXC_ENABLE_HDF5, [1], [2] GAUXC_ENABLE_HIP, [1], [2] GAUXC_ENABLE_MAGMA, [1] GAUXC_ENABLE_MPI, [1], [2], [3], [4], [5], [6], [7], [8] GAUXC_ENABLE_NCCL, [1] GAUXC_ENABLE_ONEDFT, [1], [2], [3], [4] GAUXC_ENABLE_OPENMP GAUXC_ENABLE_TESTS