Index

_

_1 variable, [1], [2] _2 variable, [1], [2]

_3 variable, [1] __attribute__ function, [1], [2], [3]

A

a variable accumulatePairStrain function add_serialized function applyFxc function applyPeriodicity0 function, [1] AsapPotential class atm variable, [1]

atmnrs variable AtomMatrix class function, [1], [2], [3], [4], [5] Atoms class function atoms variable AtomVector typedef attach_system_extras variable

B

backend_name function batched variable, [1] BatchEvaluator function bcc_lattice function bindCalculators function, [1] box variable

bridge_abi_minor_max variable bridge_features variable brute_force_visit function brute_force_visit_only function Bug List page build function

C

C++ RAII Wrappers group c_struct function, [1] cache namespace CalcResult function calculate function, [1], [2] CalculateDerivatives function, [1] CalculateLatticeEnergy function, [1] call_mutex variable candidates function capabilities function capability variable caps function, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], [24], [25], [26], [27], [28] catalog function cell_visit function CellList class cellVolume function certifyBelowForce variable check_capabilities function check_server function check_status function CheckAndUpdateAtoms function CheckAndUpdateNeighborList function checked_load function CheckNeighborLists function checkParams function chi variable class AsapPotential AtomMatrix Atoms CellList EAM EMT EMTDefaultParameterProvider EMTParameterProvider EMTRasmussenParameterProvider Exception forcefields::Ccl forcefields::PotentialBase forcefields::SpceCcl forcefields::Tip4p forcefields::ZhuPhilpott GenericPotImpl GhostAtoms GhostPotential NeighborList PotClient rgpot::abi::ProfileLoader rgpot::BatchEvaluator rgpot::cache::KeyHash rgpot::cache::PotentialCache rgpot::CalcResult rgpot::CPMDPot rgpot::D3Pot rgpot::D4Pot rgpot::DynLib rgpot::EAMPot rgpot::EMTPot rgpot::engine::Sha256 rgpot::Error rgpot::ExprPot rgpot::fortranpots::CuH2Pot rgpot::fortranpots::EAMAlPot rgpot::fortranpots::EDIPPot rgpot::fortranpots::FeHePot rgpot::fortranpots::FortranWorkspace rgpot::fortranpots::LenoskyPot rgpot::fortranpots::SWPot rgpot::fortranpots::TersoffPot rgpot::fortranpots::WaterHPot rgpot::InputSpec rgpot::LJClusterPot rgpot::LJPot rgpot::MetatomicDlopen rgpot::MetatomicPot rgpot::MOPACPot rgpot::MorsePot rgpot::nlist::MinimumImage rgpot::NWChemPot rgpot::plugin::PluginRegistry rgpot::PotentialBase rgpot::PotentialHandle rgpot::registry rgpot::RpcClient rgpot::SkalaPot rgpot::SPCEPot rgpot::TBLitePot rgpot::TIP4PPot rgpot::TIP4PPtPot rgpot::types::AtomMatrix rgpot::UmaPot rgpot::XcKernel rgpot::XTBDlopen rgpot::XTBPot rgpot::ZBLPot SuperCell TinyMatrix Vec

clear_error function ClosestLatticeSiteIndices function cof_phi variable cols function, [1] Common operations 3D vectors. group CommunicateData function, [1] computed variable computeHH_O_ function, [1], [2], [3], [4], [5], [6] computeHH_O_Pt_ function contract function convertAtomNumbersFromCapnp function convertBoxMatrixFromCapnp function convertPositionsFromCapnp function convertToArray3x3 function convertToAtomMatrix function, [1] convertToEigen function convertToEigen3d function convertToVector function, [1] convertToXtensor function count variable counts function cpmdc_available function, [1] cpmdc_calculate_result function, [1] cpmdc_energy function, [1] cpmdc_energy_forces function, [1] cpmdc_energy_gradient function, [1] cpmdc_finalize function, [1] cpmdc_potential_result_size_for_force_input function, [1] cpmdc_session_calculate_forces function, [1] cpmdc_session_calculate_result function, [1] cpmdc_session_create function, [1] cpmdc_session_destroy function, [1] cpmdc_session_select_orbitals function, [1] cpmdc_session_set_params function, [1] cpmdc_set_params function, [1] cpmdc_version function, [1] CPMDCFeatureEntry struct CPMDCFeatureKind enum CPMDCResult struct typedef CPMDCSession typedef create function create_from_plugin function cu_slab_with_h2 function cuh2_cutoff function cuh2_energy_forces function cuh2_z_cu variable cut_global variable cut_inner variable cutoff variable, [1], [2], [3], [4]

D

d1 variable d2 variable d3 variable D3Damping enum d4 variable data function, [1], [2], [3] dchi variable De variable define FORCEFIELDS_UNIT_SYSTEM_ANGSTROM_GRAMME_PER_MOL_FEMTOSECOND_ECHARGE FORCEFIELDS_UNIT_SYSTEM_ANGSTROM_KILOGRAMME_PER_MOL_FEMTOSECOND_AMPERE_PER_MOL FORCEFIELDS_UNIT_SYSTEM_ELECTRONVOLT_ANGSTROM_FEMTOSECOND_ECHARGE FORCEFIELDS_UNIT_SYSTEM_HPP FORCEFIELDS_UNIT_SYSTEM_KILOCALORY_PER_MOL_ANGSTROM_FEMTOSECOND_ECHARGE FORCEFIELDS_UNIT_SYSTEM_METRE_KILOGRAMME_PER_MOL_SECOND_AMPERE_PER_MOL FORCEFIELDS_UNIT_SYSTEM_SI_MKSA POT_BRIDGE_API RGPOT_ENGINE_ABI_VERSION RGPOT_ENGINE_GPR_GATE_MAGIC RGPOT_ROCKSDB_UNIQUE_PTR_OPEN

dEnergyDTerm function deserialize_hit function diamond_lattice function, [1], [2], [3] DimIndex enum discover function dlpack_minor_max variable dsdr variable

E

EAM class EAM::element_parameters struct eam_al_cutoff function eam_al_energy_forces function edip_energy_forces function eindir_abi_stamp_t struct eindir_objective_t struct electronic_temperature variable EMT class function emt_parameters struct EMTDefaultParameterProvider class EMTParameterProvider class EMTRasmussenParameterProvider class endingAt function energy function variable energy_h variable, [1] energyShift function

engine_path variable enum CPMDCFeatureKind D3Damping DimIndex GFNMethod Reentrancy rgpot_engine_acquire_reason rgpot_plugin_caps_t rgpot_plugin_status_t TBLiteMethod TokenType TorchDeterminismPolicy enumvalue PerInstance ProcessSerial RGPOT_ACQUIRE_BATCH RGPOT_ACQUIRE_CERTIFY RGPOT_ACQUIRE_REJECT RGPOT_ACQUIRE_VARIANCE SharedInstance eonc namespace Error function error variable evaluate function Exception class exp_floor variable, [1]

F

F variable fcc_lattice function features variable fehe_cutoff function fehe_energy_forces function fieldsFromDensity function fill_compatibility function find function, [1] forceBatch function forceBatchImpl function, [1] forceCalls variable forcefields namespace, [1], [2] forcefields::Ccl class forcefields::Ccl::Dtheta struct forcefields::Ccl::Rho struct forcefields::PotentialBase class forcefields::PotentialBase::ChargeGroup struct forcefields::PotentialBase::Vector3 struct forcefields::SpceCcl class forcefields::SpceCcl::Water struct forcefields::Tip4p class forcefields::Tip4p::Water struct forcefields::unit_system namespace forcefields::zhu_philpott_parameters namespace forcefields::zhu_philpott_parameters::Iceland struct forcefields::zhu_philpott_parameters::Standard struct forcefields::ZhuPhilpott class FORCEFIELDS_UNIT_SYSTEM_ANGSTROM_GRAMME_PER_MOL_FEMTOSECOND_ECHARGE define FORCEFIELDS_UNIT_SYSTEM_ANGSTROM_KILOGRAMME_PER_MOL_FEMTOSECOND_AMPERE_PER_MOL define FORCEFIELDS_UNIT_SYSTEM_ELECTRONVOLT_ANGSTROM_FEMTOSECOND_ECHARGE define FORCEFIELDS_UNIT_SYSTEM_HPP define FORCEFIELDS_UNIT_SYSTEM_KILOCALORY_PER_MOL_ANGSTROM_FEMTOSECOND_ECHARGE define FORCEFIELDS_UNIT_SYSTEM_METRE_KILOGRAMME_PER_MOL_SECOND_AMPERE_PER_MOL define FORCEFIELDS_UNIT_SYSTEM_SI_MKSA define forceImpl function, [1], [2], [3], [4] forces_data function forces_vec function fortranpots namespace from_callback function from_impl function, [1] full_list variable function __attribute__, [1], [2], [3] accumulatePairStrain add_serialized applyFxc applyPeriodicity0, [1] AtomMatrix, [1], [2], [3], [4], [5] Atoms backend_name BatchEvaluator bcc_lattice bindCalculators, [1] brute_force_visit brute_force_visit_only build c_struct, [1] CalcResult calculate, [1], [2] CalculateDerivatives, [1] CalculateLatticeEnergy, [1] candidates capabilities caps, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], [24], [25], [26], [27], [28] catalog cell_visit cellVolume check_capabilities check_server check_status CheckAndUpdateAtoms CheckAndUpdateNeighborList checked_load CheckNeighborLists checkParams clear_error ClosestLatticeSiteIndices cols, [1] CommunicateData, [1] computeHH_O_, [1], [2], [3], [4], [5], [6] computeHH_O_Pt_ contract convertAtomNumbersFromCapnp convertBoxMatrixFromCapnp convertPositionsFromCapnp convertToArray3x3 convertToAtomMatrix, [1] convertToEigen convertToEigen3d convertToVector, [1] convertToXtensor counts cpmdc_available, [1] cpmdc_calculate_result, [1] cpmdc_energy, [1] cpmdc_energy_forces, [1] cpmdc_energy_gradient, [1] cpmdc_finalize, [1] cpmdc_potential_result_size_for_force_input, [1] cpmdc_session_calculate_forces, [1] cpmdc_session_calculate_result, [1] cpmdc_session_create, [1] cpmdc_session_destroy, [1] cpmdc_session_select_orbitals, [1] cpmdc_session_set_params, [1] cpmdc_set_params, [1] cpmdc_version, [1] create create_from_plugin cu_slab_with_h2 cuh2_cutoff cuh2_energy_forces data, [1], [2], [3] dEnergyDTerm deserialize_hit diamond_lattice, [1], [2], [3] discover eam_al_cutoff eam_al_energy_forces edip_energy_forces EMT endingAt energy energyShift Error evaluate fcc_lattice fehe_cutoff fehe_energy_forces fieldsFromDensity fill_compatibility find, [1] forceBatch forceBatchImpl, [1] forceImpl, [1], [2], [3], [4] forces_data forces_vec from_callback from_impl, [1] GenericPotImpl, [1] get_type GetAtomicNumbers GetAtomicNumbersPtr GetBasis getCapabilities GetCartesianForces, [1] GetCartesianPositions, [1] GetChangeCounter GetCutoffRadius, [1], [2] GetData, [1] GetImage GetLatticeConstant, [1], [2] GetList GetListOfElements getName, [1], [2], [3] GetNeighborList GetNeighbors GetNumberOfAtoms, [1], [2], [3] GetNumberOfImages GetNumberOfRealAtoms getParams GetPositionsPtr GetPotential GetPotentialEnergies, [1] GetPotentialEnergy, [1] GetSigma1 GetSigma2 GetStress, [1] GetStresses, [1] GetSuperCell getSwitchingWidth GetUnitCell GetUnwrappedPositions GetVolume has_forces has_result_metadata header_stamp hex_digest Image, [1] incrementForceCalls InputSpec, [1] isSharedInstanceThreadSafe keepsOrbitalsPerKey KeyHash layout_compatible lenosky_energy_forces library_stamp load load_plugin MarkChanged MaxNeighborListLength molecularFrame n_atoms n_threads neighbor_table_build NeighborList neighbour NormalizeDifference NormalizeDifferences NormalizePosition, [1] NormalizePositions note_computed note_served nPlatinum nwchemc_available, [1] nwchemc_energy_gradient, [1] nwchemc_set_params, [1] nwchemc_version, [1] NWChemPot of_file operator(), [1], [2], [3], [4], [5] operator*, [1] operator*= operator+ operator+= operator-, [1] operator-= operator/= operator=, [1] operator[], [1] paramsKey, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13] populateAtomNumbersToCapnp populateBoxMatrixToCapnp populateForcesToCapnp populatePositionsToCapnp pot_calculate, [1] pot_client_free, [1] pot_client_init, [1] pot_get_last_error, [1] PotClient PotentialBase, [1] PotentialCache, [1] PotentialHandle, [1] PrintParameters projectOv publishCauchyStress raw register_builtin ReNormalizePosition reset_counts retain_library rgpot_cuh2_force rgpot_cuh2_force_ws rgpot_cxx_layout_compatible, [1] rgpot_cxx_layout_stamp, [1] rgpot_eam_al_force rgpot_eam_al_force_ws rgpot_edip_force rgpot_edip_force_ws rgpot_fehe_force rgpot_fehe_force_ws rgpot_fortran_last_error rgpot_fortran_workspace_error rgpot_fortran_workspace_free rgpot_fortran_workspace_new rgpot_lenosky_force rgpot_lenosky_force_ws rgpot_sw_force rgpot_sw_force_ws rgpot_tersoff_force rgpot_tersoff_force_ws rgpot_water_h_force rgpot_water_h_force_ws rows, [1] rpaSigma, [1] rpaTransitionDm RpcClient, [1] run runServer selectOrbitals set_db set_error set_torch_deterministic set_torch_threads SetAtomicNumbers SetAtoms, [1], [2] SetBasis SetCalculator SetCartesianPositions SetContinuumElement SetNumberOfAtoms SetNumberOfImages setParams SetPeriodic setPlatinum setPotentialConfig SetUnitCell SetUnwrappedPositions shareFromCalculator size, [1] slice splint SuperCell, [1] sw_energy_forces tdaSigma, [1] tersoff_energy_forces test_cuh2 test_eam_al test_edip test_fehe test_lenosky test_sw_gather test_tersoff test_water_h TransformToRealSpace TransformToScaledSpace transitionDm type unit_conversion_factor UpdateGhostPositions UpdateSuperCell, [1], [2] validate_unit variance Vec, [1] visit_round water_h_classify water_h_energy_forces water_plus_h workspace_from_c XcKernel ZBLPot Zero, [1] zeroForceOut

G

GenericPotImpl class function, [1] get_type function GetAtomicNumbers function GetAtomicNumbersPtr function GetBasis function getCapabilities function GetCartesianForces function, [1] GetCartesianPositions function, [1] GetChangeCounter function GetCutoffRadius function, [1], [2] GetData function, [1] GetImage function GetLatticeConstant function, [1], [2] GetList function GetListOfElements function getName function, [1], [2], [3] GetNeighborList function GetNeighbors function GetNumberOfAtoms function, [1], [2], [3] GetNumberOfImages function GetNumberOfRealAtoms function getParams function

GetPositionsPtr function GetPotential function GetPotentialEnergies function, [1] GetPotentialEnergy function, [1] GetSigma1 function GetSigma2 function GetStress function, [1] GetStresses function, [1] GetSuperCell function getSwitchingWidth function GetUnitCell function GetUnwrappedPositions function GetVolume function GFNMethod enum GhostAtoms class GhostPotential class global namespace grad_rho variable group C++ RAII Wrappers Common operations 3D vectors. group_collective variable groupCollective variable

H

has_forces function has_result_metadata function hash variable, [1] head variable

header_stamp function heights variable hess_chi variable hex_digest function

I

Image function, [1] struct in variable incrementForceCalls function InputSpec function, [1]

inv_width variable inverse variable ip variable isSharedInstanceThreadSafe function

K

kCxxLayoutRevision variable keepsOrbitalsPerKey function KeyHash function kHalfStencil variable

kKernelVersion variable kMinCellsForGrid variable kPotentialBaseVirtuals variable kPotentialVirtuals variable

L

lapl variable lapl_chi variable last_error variable layout_compatible function lenosky_energy_forces function

library variable library_stamp function load function load_plugin function lp variable

M

magic variable MarkChanged function MaxNeighborListLength function message variable, [1] method variable min_separation variable

model_path variable molecularFrame function MopacCParams struct MopacCResult struct multiplicity variable

N

n variable n1 variable n2 variable n_atoms function n_threads function name variable namespace cache eonc forcefields, [1], [2] forcefields::unit_system forcefields::zhu_philpott_parameters fortranpots global plugin, [1] rgpot, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13] rgpot::abi rgpot::abi::detail rgpot::aoti_execstack rgpot::cache rgpot::details rgpot::engine rgpot::fortranpots rgpot::nlist rgpot::plugin rgpot::plugin::detail rgpot::plugin::dynlib rgpot::tools rgpot::types rgpot::types::adapt rgpot::types::adapt::capnp rgpot::types::adapt::eigen rgpot::types::adapt::xtensor rgpot::uma rgpot::units rgpot::vesin_compat rgpot_cuh2 rgpot_cuh2_capi rgpot_eam_al rgpot_eam_al_capi rgpot_edip rgpot_edip_capi rgpot_fehe rgpot_fehe_capi rgpot_ferror rgpot_kinds rgpot_lenosky rgpot_lenosky_capi rgpot_neighbors rgpot_sw rgpot_sw_capi rgpot_tersoff rgpot_tersoff_capi rgpot_water_h rgpot_water_h_capi rgpot_workspace std string_literals vesin vesin::cpu xckernel

nAtoms variable neighbor_table_build function NeighborList class function neighbour function next variable NormalizeDifference function NormalizeDifferences function NormalizePosition function, [1] NormalizePositions function note_computed function note_served function nPlatinum function nSystems variable nTranslation variable number variable nwchemc_available function, [1] nwchemc_energy_gradient function, [1] nwchemc_set_params function, [1] nwchemc_version function, [1] NWChemCResult struct typedef NWChemPot function

O

of_file function ok variable, [1] one_over_4_pi_epsilon0 variable operator() function, [1], [2], [3], [4], [5] operator* function, [1] operator*= function operator+ function

operator+= function operator- function, [1] operator-= function operator/= function operator= function, [1] operator[] function, [1] out variable

P

page Bug List pairs variable paramsKey function, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13] per_image_instances variable perImageInstances variable PerInstance enumvalue periodic variable, [1], [2] plugin namespace, [1] populateAtomNumbersToCapnp function populateBoxMatrixToCapnp function populateForcesToCapnp function populatePositionsToCapnp function pos variable POT_BRIDGE_API define pot_calculate function, [1] pot_client_free function, [1]

pot_client_init function, [1] pot_get_last_error function, [1] PotClient class function typedef PotentialBase function, [1] PotentialCache function, [1] PotentialFactory typedef PotentialHandle function, [1] prev variable PrintParameters function ProcessSerial enumvalue projectOv function protocol_minor_min variable psi variable, [1] publishCauchyStress function

R

r_on variable raw function re variable Reentrancy enum refitTrainingRevisions variable register_builtin function ReNormalizePosition function reset_counts function retain_library function revision variable rgpot namespace, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13] rgpot::abi namespace rgpot::abi::detail namespace rgpot::abi::detail::Fold struct rgpot::abi::detail::LayoutProbe struct rgpot::abi::Expectation struct rgpot::abi::ProfileLoader class rgpot::abi::ProfileResult struct rgpot::aoti_execstack namespace rgpot::BatchEvaluator class rgpot::BatchInput struct rgpot::BatchResult struct rgpot::cache namespace rgpot::cache::EvalCounts struct rgpot::cache::KeyHash class rgpot::cache::PotentialCache class rgpot::CalcResult class rgpot::CalculatorGroup struct rgpot::CPMDPot class rgpot::CPMDPot::Impl struct rgpot::D3Config struct rgpot::D3Pot class rgpot::D4Config struct rgpot::D4Pot class rgpot::details namespace rgpot::DynLib class rgpot::EAMCellConfig struct rgpot::EAMPot class rgpot::EAMPot::Impl struct rgpot::EMTConfig struct rgpot::EMTPot class rgpot::engine namespace rgpot::engine::Backend struct rgpot::engine::Builtin struct rgpot::engine::Created struct rgpot::engine::Sha256 class rgpot::Error class rgpot::ExprPot class rgpot::ExprPot::Impl struct rgpot::ExprPot::Impl::NamedChild struct rgpot::Fnv1a struct rgpot::ForceBatch struct rgpot::ForceInput struct rgpot::ForceOut struct rgpot::fortranpots namespace rgpot::fortranpots::CuH2Pot class rgpot::fortranpots::EAMAlPot class rgpot::fortranpots::EDIPPot class rgpot::fortranpots::FeHePot class rgpot::fortranpots::FortranWorkspace class rgpot::fortranpots::LenoskyPot class rgpot::fortranpots::SWPot class rgpot::fortranpots::TersoffPot class rgpot::fortranpots::WaterHPot class rgpot::InputSpec class rgpot::LJClusterConfig struct rgpot::LJClusterPot class rgpot::LJConfig struct rgpot::LJPot class rgpot::MetatomicConfig struct rgpot::MetatomicDlopen class rgpot::MetatomicPot class rgpot::MOPACPot class rgpot::MOPACPot::Config struct rgpot::MOPACPot::Impl struct rgpot::MorseConfig struct rgpot::MorsePot class rgpot::nlist namespace rgpot::nlist::CellGrid struct rgpot::nlist::MinimumImage class rgpot::NWChemPot class rgpot::NWChemPot::Impl struct rgpot::plugin namespace rgpot::plugin::detail namespace rgpot::plugin::dynlib namespace rgpot::plugin::LoadedPlugin struct rgpot::plugin::PluginRegistry class rgpot::PotCaps struct rgpot::PotentialBase class rgpot::PotentialHandle class rgpot::QuinticSwitch struct rgpot::QuinticSwitch::Value struct rgpot::registry class rgpot::RpcClient class rgpot::SkalaConfig struct rgpot::SkalaPot class rgpot::SPCEPot class rgpot::SPCEPot::Impl struct rgpot::TBLiteConfig struct rgpot::TBLitePot class rgpot::TIP4PPot class rgpot::TIP4PPot::Impl struct rgpot::TIP4PPtPot class rgpot::TIP4PPtPot::Impl struct rgpot::tools namespace rgpot::types namespace rgpot::types::adapt namespace rgpot::types::adapt::capnp namespace rgpot::types::adapt::eigen namespace rgpot::types::adapt::xtensor namespace rgpot::types::AtomMatrix class rgpot::uma namespace rgpot::UmaConfig struct rgpot::UmaPot class rgpot::UmaPot::Impl struct rgpot::units namespace rgpot::units::Dimension struct rgpot::units::Token struct rgpot::units::UnitExpr struct rgpot::units::UnitExpr::Div struct rgpot::units::UnitExpr::Mul struct rgpot::units::UnitExpr::Pow struct rgpot::units::UnitExpr::Val struct rgpot::units::UnitValue struct rgpot::vesin_compat namespace rgpot::vesin_compat::has_algorithm_member struct rgpot::vesin_compat::has_algorithm_member<Options, std::void_t<decltype(std::declval<Options>().algorithm)>> struct rgpot::vesin_compat::has_n_threads_member struct rgpot::vesin_compat::has_n_threads_member<Options, std::void_t<decltype(std::declval<Options>().n_threads)>> struct rgpot::vesin_compat::has_skin_member struct rgpot::vesin_compat::has_skin_member<Options, std::void_t<decltype(std::declval<Options>().skin)>> struct rgpot::vesin_compat::is_device_struct struct rgpot::vesin_compat::is_device_struct<Device, std::void_t<decltype(std::declval<Device>().type), decltype(std::declval<Device>().device_id)>> struct rgpot::WaterConfig struct rgpot::XcFields struct rgpot::XcGrid struct rgpot::XcKernel class rgpot::XcMo struct rgpot::XTBConfig struct rgpot::XTBDlopen class rgpot::XTBDlopenConfig struct rgpot::XTBPot class rgpot::ZBLConfig struct

rgpot::ZblPairCoeffs struct rgpot::ZBLPot class rgpot::ZblTables struct RGPOT_ACQUIRE_BATCH enumvalue RGPOT_ACQUIRE_CERTIFY enumvalue RGPOT_ACQUIRE_REJECT enumvalue RGPOT_ACQUIRE_VARIANCE enumvalue rgpot_core rgpot_core::c_api rgpot_core::c_api::potential rgpot_core::c_api::potential::rgpot_potential_calculate rgpot_core::c_api::potential::rgpot_potential_free rgpot_core::c_api::potential::rgpot_potential_new rgpot_core::c_api::rpc rgpot_core::c_api::rpc::rgpot_rpc_calculate rgpot_core::c_api::rpc::rgpot_rpc_client_free rgpot_core::c_api::rpc::rgpot_rpc_client_new rgpot_core::c_api::rpc::rgpot_rpc_client_t rgpot_core::c_api::types rgpot_core::c_api::types::rgpot_force_input_create rgpot_core::c_api::types::rgpot_force_input_free rgpot_core::c_api::types::rgpot_force_out_create rgpot_core::compat rgpot_core::compat::check_capabilities rgpot_core::compat::check_server rgpot_core::compat::describe_server rgpot_core::compat::Expectation rgpot_core::compat::Expectation::bridge_abi_major rgpot_core::compat::Expectation::bridge_abi_minor_max rgpot_core::compat::Expectation::bridge_features rgpot_core::compat::Expectation::bridge_layout rgpot_core::compat::Expectation::dlpack_major rgpot_core::compat::Expectation::dlpack_minor_max rgpot_core::compat::Expectation::family rgpot_core::compat::Expectation::protocol_major rgpot_core::compat::Expectation::protocol_minor_min rgpot_core::compat::Expectation::required_operations rgpot_core::compat::Expectation::schema_id rgpot_core::compat::fill_compatibility rgpot_core::compat::PROTOCOL_FAMILY rgpot_core::compat::PROTOCOL_MAJOR rgpot_core::compat::PROTOCOL_MINOR rgpot_core::compat::SCHEMA_ID rgpot_core::eindir rgpot_core::eindir::rgpot_eindir_abi_stamp rgpot_core::eindir::rgpot_eval_counts_t rgpot_core::eindir::rgpot_eval_counts_t::computed rgpot_core::eindir::rgpot_eval_counts_t::served rgpot_core::eindir::rgpot_fused_cache_t rgpot_core::eindir::rgpot_potential_eval_counts rgpot_core::eindir::rgpot_potential_free_eindir rgpot_core::eindir::rgpot_potential_new_eindir rgpot_core::eindir::rgpot_potential_reset_eval_counts rgpot_core::eindir::rgpot_potential_t rgpot_core::eindir::rgpot_potential_t::atomic_numbers rgpot_core::eindir::rgpot_potential_t::base rgpot_core::eindir::rgpot_potential_t::box_matrix rgpot_core::eindir::rgpot_potential_t::callback rgpot_core::eindir::rgpot_potential_t::n_atoms rgpot_core::eindir::rgpot_potential_t::pot_free_fn rgpot_core::eindir::rgpot_potential_t::pot_user_data rgpot_core::potential rgpot_core::potential::FreeFn rgpot_core::potential::PotentialCallback rgpot_core::potential::PotentialImpl rgpot_core::Potentials_capnp rgpot_core::profile rgpot_core::profile::check_capabilities_bytes rgpot_core::profile::decode_potential_result rgpot_core::profile::encode_force_input rgpot_core::profile::library_candidates rgpot_core::profile::ProfileError rgpot_core::profile::ProfileEvaluation rgpot_core::profile::ProfileEvaluation::energy rgpot_core::profile::ProfileEvaluation::forces rgpot_core::profile::ProfileRequest rgpot_core::profile::ProfileRequest::atomic_numbers rgpot_core::profile::ProfileRequest::box_matrix rgpot_core::profile::ProfileRequest::energy_unit rgpot_core::profile::ProfileRequest::length_unit rgpot_core::profile::ProfileRequest::positions rgpot_core::profile::ProfileResult rgpot_core::profile::ProfileSession rgpot_core::rpc rgpot_core::rpc::client rgpot_core::rpc::client::RpcClient rgpot_core::rpc::server rgpot_core::rpc::server::rgpot_rpc_server_start rgpot_core::status rgpot_core::status::rgpot_last_error rgpot_core::status::rgpot_status_t rgpot_core::status::rgpot_status_t::RGPOT_BUFFER_SIZE_ERROR rgpot_core::status::rgpot_status_t::RGPOT_INTERNAL_ERROR rgpot_core::status::rgpot_status_t::RGPOT_INVALID_PARAMETER rgpot_core::status::rgpot_status_t::RGPOT_RPC_ERROR rgpot_core::status::rgpot_status_t::RGPOT_SUCCESS rgpot_core::tensor rgpot_core::tensor::rgpot_tensor_cpu_f64_2d rgpot_core::tensor::rgpot_tensor_cpu_f64_matrix3 rgpot_core::tensor::rgpot_tensor_cpu_i32_1d rgpot_core::tensor::rgpot_tensor_data rgpot_core::tensor::rgpot_tensor_device rgpot_core::tensor::rgpot_tensor_free rgpot_core::tensor::rgpot_tensor_owned_cpu_f64_2d rgpot_core::tensor::rgpot_tensor_shape rgpot_core::types rgpot_core::types::rgpot_force_input_t rgpot_core::types::rgpot_force_input_t::atomic_numbers rgpot_core::types::rgpot_force_input_t::box_matrix rgpot_core::types::rgpot_force_input_t::positions rgpot_core::types::rgpot_force_out_t rgpot_core::types::rgpot_force_out_t::energy rgpot_core::types::rgpot_force_out_t::forces rgpot_core::types::rgpot_force_out_t::variance rgpot_core::version rgpot_core::version::rgpot_abi_compatible rgpot_core::version::RGPOT_ABI_LAYOUT_REVISION rgpot_core::version::rgpot_abi_stamp rgpot_core::version::rgpot_abi_stamp_t rgpot_core::version::rgpot_abi_stamp_t::abi_major rgpot_core::version::rgpot_abi_stamp_t::abi_minor rgpot_core::version::rgpot_abi_stamp_t::layout_revision rgpot_core::version::RGPOT_ABI_VERSION_MAJOR rgpot_core::version::RGPOT_ABI_VERSION_MINOR rgpot_core::version::rgpot_source_revision rgpot_core::version::rgpot_version rgpot_core::version::rgpot_version_major rgpot_core::version::rgpot_version_minor rgpot_core::version::rgpot_version_patch rgpot_cuh2 namespace rgpot_cuh2_capi namespace rgpot_cuh2_force function rgpot_cuh2_force_ws function rgpot_cxx_layout_compatible function, [1] rgpot_cxx_layout_stamp function, [1] rgpot_cxx_layout_stamp_t struct typedef rgpot_eam_al namespace rgpot_eam_al_capi namespace rgpot_eam_al_force function rgpot_eam_al_force_ws function rgpot_edip namespace rgpot_edip_capi namespace rgpot_edip_force function rgpot_edip_force_ws function RGPOT_ENGINE_ABI_VERSION define rgpot_engine_acquire_reason enum rgpot_engine_coord_transform typedef RGPOT_ENGINE_GPR_GATE_MAGIC define rgpot_fehe namespace rgpot_fehe_capi namespace rgpot_fehe_force function rgpot_fehe_force_ws function rgpot_ferror namespace rgpot_fortran_last_error function rgpot_fortran_workspace_error function rgpot_fortran_workspace_free function rgpot_fortran_workspace_new function rgpot_kinds namespace rgpot_lenosky namespace rgpot_lenosky_capi namespace rgpot_lenosky_force function rgpot_lenosky_force_ws function rgpot_mpi_api_t struct rgpot_mpi_group_t struct rgpot_neighbors namespace rgpot_plugin_caps_t enum rgpot_plugin_descriptor_t struct rgpot_plugin_input_t struct rgpot_plugin_output_t struct rgpot_plugin_status_t enum RGPOT_ROCKSDB_UNIQUE_PTR_OPEN define rgpot_sw namespace rgpot_sw_capi namespace rgpot_sw_force function rgpot_sw_force_ws function rgpot_tersoff namespace rgpot_tersoff_capi namespace rgpot_tersoff_force function rgpot_tersoff_force_ws function rgpot_water_h namespace rgpot_water_h_capi namespace rgpot_water_h_force function rgpot_water_h_force_ws function rgpot_workspace namespace RgpotEngineAbiStamp struct RgpotEngineCallbacks struct RgpotEngineCaps struct RgpotEngineGprGate struct RgpotEngineNeighborOptions struct RgpotEnginePot struct RgpotEnginePot::CallGuard struct RgpotMtaConfig struct typedef RgpotMtaPot struct RgpotXtbConfig struct RgpotXtbPot struct rho variable rows function, [1] rpaSigma function, [1] rpaTransitionDm function rpc_client variable RpcClient function, [1] run function runServer function

S

s variable selectOrbitals function served variable server_checked variable set_charge_spin variable set_db function set_error function set_num_threads variable set_torch_deterministic function set_torch_threads function SetAtomicNumbers function SetAtoms function, [1], [2] SetBasis function SetCalculator function SetCartesianPositions function SetContinuumElement function SetNumberOfAtoms function SetNumberOfImages function setParams function SetPeriodic function setPlatinum function setPotentialConfig function SetUnitCell function SetUnwrappedPositions function SharedInstance enumvalue shareFromCalculator function sigma variable sigmaHiFactor variable sigmaLoFactor variable size function, [1] slice function spin variable splint function sqrt_one_over_4_pi_epsilon0 variable start variable std namespace stress variable, [1] strict variable string_literals namespace struct CPMDCFeatureEntry CPMDCResult EAM::element_parameters eindir_abi_stamp_t eindir_objective_t emt_parameters forcefields::Ccl::Dtheta forcefields::Ccl::Rho forcefields::PotentialBase::ChargeGroup forcefields::PotentialBase::Vector3 forcefields::SpceCcl::Water forcefields::Tip4p::Water forcefields::zhu_philpott_parameters::Iceland forcefields::zhu_philpott_parameters::Standard Image MopacCParams MopacCResult NWChemCResult rgpot::abi::detail::Fold rgpot::abi::detail::LayoutProbe rgpot::abi::Expectation rgpot::abi::ProfileResult rgpot::BatchInput rgpot::BatchResult rgpot::cache::EvalCounts rgpot::CalculatorGroup rgpot::CPMDPot::Impl rgpot::D3Config rgpot::D4Config rgpot::EAMCellConfig rgpot::EAMPot::Impl rgpot::EMTConfig rgpot::engine::Backend rgpot::engine::Builtin rgpot::engine::Created rgpot::ExprPot::Impl rgpot::ExprPot::Impl::NamedChild rgpot::Fnv1a rgpot::ForceBatch rgpot::ForceInput rgpot::ForceOut rgpot::LJClusterConfig rgpot::LJConfig rgpot::MetatomicConfig rgpot::MOPACPot::Config rgpot::MOPACPot::Impl rgpot::MorseConfig rgpot::nlist::CellGrid rgpot::NWChemPot::Impl rgpot::plugin::LoadedPlugin rgpot::PotCaps rgpot::QuinticSwitch rgpot::QuinticSwitch::Value rgpot::SkalaConfig rgpot::SPCEPot::Impl rgpot::TBLiteConfig rgpot::TIP4PPot::Impl rgpot::TIP4PPtPot::Impl rgpot::UmaConfig rgpot::UmaPot::Impl rgpot::units::Dimension rgpot::units::Token rgpot::units::UnitExpr rgpot::units::UnitExpr::Div rgpot::units::UnitExpr::Mul rgpot::units::UnitExpr::Pow rgpot::units::UnitExpr::Val rgpot::units::UnitValue rgpot::vesin_compat::has_algorithm_member rgpot::vesin_compat::has_algorithm_member<Options, std::void_t<decltype(std::declval<Options>().algorithm)>> rgpot::vesin_compat::has_n_threads_member rgpot::vesin_compat::has_n_threads_member<Options, std::void_t<decltype(std::declval<Options>().n_threads)>> rgpot::vesin_compat::has_skin_member rgpot::vesin_compat::has_skin_member<Options, std::void_t<decltype(std::declval<Options>().skin)>> rgpot::vesin_compat::is_device_struct rgpot::vesin_compat::is_device_struct<Device, std::void_t<decltype(std::declval<Device>().type), decltype(std::declval<Device>().device_id)>> rgpot::WaterConfig rgpot::XcFields rgpot::XcGrid rgpot::XcMo rgpot::XTBConfig rgpot::XTBDlopenConfig rgpot::ZBLConfig rgpot::ZblPairCoeffs rgpot::ZblTables rgpot_cxx_layout_stamp_t rgpot_mpi_api_t rgpot_mpi_group_t rgpot_plugin_descriptor_t rgpot_plugin_input_t rgpot_plugin_output_t RgpotEngineAbiStamp RgpotEngineCallbacks RgpotEngineCaps RgpotEngineGprGate RgpotEngineNeighborOptions RgpotEnginePot RgpotEnginePot::CallGuard RgpotMtaConfig RgpotMtaPot RgpotXtbConfig RgpotXtbPot

SuperCell class function, [1] sw1 variable sw2 variable sw3 variable sw4 variable sw5 variable sw_energy_forces function switch_width variable, [1], [2]

T

task_name variable tau variable TBLiteMethod enum tdaSigma function, [1] tersoff_energy_forces function test_cuh2 function test_eam_al function test_edip function test_fehe function test_lenosky function test_sw_gather function test_tersoff function test_water_h function TinyMatrix class

TokenType enum torch_determinism_strict variable TorchDeterminismPolicy enum TransformToRealSpace function TransformToScaledSpace function transitionDm function translations variable type function typedef AtomVector CPMDCResult CPMDCSession NWChemCResult PotClient PotentialFactory rgpot_cxx_layout_stamp_t rgpot_engine_coord_transform RgpotMtaConfig

U

u0 variable, [1] uhf variable unit_conversion_factor function

UpdateGhostPositions function UpdateSuperCell function, [1], [2]

V

v variable validate_unit function variable _1, [1], [2] _2, [1], [2] _3, [1] a atm, [1] atmnrs atoms attach_system_extras batched, [1] box bridge_abi_minor_max bridge_features call_mutex capability certifyBelowForce chi cof_phi computed count cuh2_z_cu cut_global cut_inner cutoff, [1], [2], [3], [4] d1 d2 d3 d4 dchi De dlpack_minor_max dsdr electronic_temperature energy energy_h, [1] engine_path error exp_floor, [1] F features forceCalls full_list grad_rho group_collective groupCollective hash, [1] head heights hess_chi in inv_width inverse ip kCxxLayoutRevision kHalfStencil kKernelVersion kMinCellsForGrid kPotentialBaseVirtuals kPotentialVirtuals lapl lapl_chi last_error library lp magic message, [1] method min_separation model_path multiplicity n n1 n2 name nAtoms next nSystems nTranslation number ok, [1] one_over_4_pi_epsilon0 out pairs per_image_instances perImageInstances periodic, [1], [2] pos prev protocol_minor_min psi, [1] r_on re refitTrainingRevisions revision rho rpc_client s served server_checked set_charge_spin set_num_threads sigma sigmaHiFactor sigmaLoFactor spin sqrt_one_over_4_pi_epsilon0 start stress, [1] strict sw1 sw2 sw3 sw4 sw5 switch_width, [1], [2] task_name tau torch_determinism_strict translations u0, [1] uhf v variance vectors version wait_scope wp x z z_hydrogen zeta_floor zze

variance function variable Vec class function, [1] vectors variable version variable vesin namespace vesin::cpu namespace visit_round function

W

wait_scope variable water_h_classify function water_h_energy_forces function

water_plus_h function workspace_from_c function wp variable

X

x variable XcKernel function

xckernel namespace

Z

z variable z_hydrogen variable ZBLPot function Zero function, [1]

zeroForceOut function zeta_floor variable zze variable