Index

_

__attribute__ function, [1]

A

a variable add_serialized function atmnrs variable

AtomMatrix class function, [1], [2], [3], [4], [5] AtomVector typedef

B

batched variable bcc_lattice function box variable

brute_force_visit function brute_force_visit_only function

C

C++ RAII Wrappers group c_struct function, [1] CalcResult function calculate function, [1], [2] candidates function capabilities function capability variable caps function, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15] check_status function checkParams function class AtomMatrix GenericPotImpl PotClient rgpot::abi::ProfileLoader rgpot::cache::KeyHash rgpot::cache::PotentialCache rgpot::CalcResult rgpot::CPMDPot rgpot::DynLib rgpot::Error rgpot::fortranpots::CuH2Pot rgpot::fortranpots::EAMAlPot rgpot::fortranpots::EDIPPot rgpot::fortranpots::FeHePot rgpot::fortranpots::LenoskyPot rgpot::fortranpots::SWPot rgpot::fortranpots::TersoffPot rgpot::fortranpots::WaterHPot rgpot::InputSpec rgpot::LJClusterPot rgpot::LJPot rgpot::MetatomicDlopen rgpot::MetatomicPot rgpot::MorsePot rgpot::nlist::CachedPairList rgpot::nlist::PairListCache rgpot::NWChemPot rgpot::PotentialBase rgpot::PotentialHandle rgpot::registry rgpot::RpcClient rgpot::TBLitePot rgpot::types::AtomMatrix rgpot::XTBDlopen rgpot::XTBPot rgpot::ZBLPot clear_error function cof_phi variable cols function, [1] convertAtomNumbersFromCapnp function convertBoxMatrixFromCapnp function

convertPositionsFromCapnp function convertToArray3x3 function convertToAtomMatrix function, [1] convertToEigen function convertToEigen3d function convertToVector function, [1] convertToXtensor function count variable 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_set_params function, [1] cpmdc_set_params function, [1] cpmdc_version function, [1] CPMDCFeatureEntry struct CPMDCFeatureKind enum CPMDCResult struct typedef CPMDCSession typedef 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]

D

d1 variable d2 variable d3 variable d4 variable data function, [1], [2], [3]

De variable deserialize_hit function diamond_lattice function, [1], [2], [3] DimIndex enum

E

eam_al_cutoff function eam_al_energy_forces function edip_energy_forces function electronic_temperature variable energy function variable energy_h variable, [1] energyShift function engine_path variable

enum CPMDCFeatureKind DimIndex GFNMethod Reentrancy TBLiteMethod TokenType TorchDeterminismPolicy enumvalue PerInstance ProcessSerial SharedInstance Error function evaluate function exp_floor variable, [1]

F

F variable fcc_lattice function fehe_cutoff function fehe_energy_forces function find function forceCalls variable forceImpl function, [1], [2], [3] forces_data function forces_vec function forEach function fortranpots namespace from_callback function from_impl function function __attribute__, [1] add_serialized AtomMatrix, [1], [2], [3], [4], [5] bcc_lattice brute_force_visit brute_force_visit_only c_struct, [1] CalcResult calculate, [1], [2] candidates capabilities caps, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15] check_status checkParams clear_error cols, [1] convertAtomNumbersFromCapnp convertBoxMatrixFromCapnp convertPositionsFromCapnp convertToArray3x3 convertToAtomMatrix, [1] convertToEigen convertToEigen3d convertToVector, [1] convertToXtensor 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_set_params, [1] cpmdc_set_params, [1] cpmdc_version, [1] cu_slab_with_h2 cuh2_cutoff cuh2_energy_forces data, [1], [2], [3] deserialize_hit diamond_lattice, [1], [2], [3] eam_al_cutoff eam_al_energy_forces edip_energy_forces energy energyShift Error evaluate fcc_lattice fehe_cutoff fehe_energy_forces find forceImpl, [1], [2], [3] forces_data forces_vec forEach from_callback from_impl GenericPotImpl, [1] get_type getParams has_forces incrementForceCalls InputSpec, [1] KeyHash lenosky_energy_forces load main n_atoms neighbor_table_build nwchemc_available, [1] nwchemc_energy_gradient, [1] nwchemc_set_params, [1] nwchemc_version, [1] NWChemPot operator(), [1], [2], [3], [4], [5] operator=, [1] paramsKey, [1], [2], [3], [4] populateAtomNumbersToCapnp populateBoxMatrixToCapnp populateForcesToCapnp populatePositionsToCapnp pot_calculate, [1] pot_client_free, [1] pot_client_init, [1] pot_get_last_error, [1] PotClient PotentialBase PotentialCache, [1] PotentialHandle, [1] raw rgpot_cuh2_force rgpot_eam_al_force rgpot_edip_force rgpot_fehe_force rgpot_fortran_last_error rgpot_lenosky_force rgpot_sw_force rgpot_tersoff_force rgpot_water_h_force rows, [1] RpcClient, [1] set_db set_error setParams setPotentialConfig size, [1] slice splint sw_energy_forces tersoff_energy_forces test_cuh2 test_eam_al test_edip test_fehe test_lenosky test_sw_gather test_tersoff test_water_h unit_conversion_factor validate_unit variance visit_round water_h_classify water_h_energy_forces water_plus_h ZBLPot Zero, [1] zeroForceOut

G

GenericPotImpl class function, [1] get_type function getParams function

GFNMethod enum global namespace group C++ RAII Wrappers

H

has_forces function hash variable

head variable

I

incrementForceCalls function InputSpec function, [1]

ip variable

K

KeyHash function

L

last_error variable lenosky_energy_forces function

load function lp variable

M

main function message variable, [1]

method variable min_separation variable

N

n_atoms function namespace fortranpots global rgpot, [1], [2], [3], [4], [5], [6] rgpot::abi rgpot::cache rgpot::details rgpot::fortranpots rgpot::nlist rgpot::types rgpot::types::adapt rgpot::types::adapt::capnp rgpot::types::adapt::eigen rgpot::types::adapt::xtensor 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 std string_literals vesin vesin::cpu

nAtoms variable neighbor_table_build function next 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

ok variable, [1] operator() function, [1], [2], [3], [4], [5]

operator= function, [1]

P

pairs variable paramsKey function, [1], [2], [3], [4] perImageInstances variable PerInstance enumvalue periodic variable populateAtomNumbersToCapnp function populateBoxMatrixToCapnp function populateForcesToCapnp function populatePositionsToCapnp function pos variable 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 PotentialCache function, [1] PotentialHandle function, [1] prev variable ProcessSerial enumvalue psi variable, [1]

R

raw function re variable Reentrancy enum rgpot namespace, [1], [2], [3], [4], [5], [6] rgpot::abi namespace rgpot::abi::ProfileLoader class rgpot::abi::ProfileResult struct rgpot::cache namespace rgpot::cache::KeyHash class rgpot::cache::PotentialCache class rgpot::CalcResult class rgpot::CPMDPot class rgpot::CPMDPot::Impl struct rgpot::details namespace rgpot::DynLib class rgpot::Error class rgpot::Fnv1a 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::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::MorseConfig struct rgpot::MorsePot class rgpot::nlist namespace rgpot::nlist::CachedPairList class rgpot::nlist::CachedPairList::Options struct rgpot::nlist::PairListCache class rgpot::NWChemPot class rgpot::NWChemPot::Impl struct rgpot::PotCaps struct rgpot::PotentialBase class rgpot::PotentialHandle class rgpot::registry class rgpot::RpcClient class rgpot::TBLiteConfig struct rgpot::TBLitePot class 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::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::XTBConfig struct rgpot::XTBDlopen class rgpot::XTBDlopenConfig struct rgpot::XTBPot class rgpot::ZBLConfig struct rgpot::ZblPairCoeffs struct rgpot::ZBLPot class rgpot::ZblTables struct 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::eindir rgpot_core::eindir::rgpot_potential_free_eindir rgpot_core::eindir::rgpot_potential_new_eindir 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::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_cuh2 namespace rgpot_cuh2_capi namespace rgpot_cuh2_force function rgpot_eam_al namespace rgpot_eam_al_capi namespace rgpot_eam_al_force function rgpot_edip namespace rgpot_edip_capi namespace rgpot_edip_force function rgpot_fehe namespace rgpot_fehe_capi namespace rgpot_fehe_force function rgpot_ferror namespace rgpot_fortran_last_error function rgpot_kinds namespace rgpot_lenosky namespace rgpot_lenosky_capi namespace rgpot_lenosky_force function rgpot_neighbors namespace rgpot_sw namespace rgpot_sw_capi namespace rgpot_sw_force function rgpot_tersoff namespace rgpot_tersoff_capi namespace rgpot_tersoff_force function rgpot_water_h namespace rgpot_water_h_capi namespace rgpot_water_h_force function RgpotMtaConfig struct typedef RgpotMtaPot struct RgpotXtbConfig struct RgpotXtbPot struct rows function, [1] rpc_client variable RpcClient function, [1]

S

set_db function set_error function setParams function setPotentialConfig function SharedInstance enumvalue size function, [1] slice function splint function std namespace string_literals namespace struct CPMDCFeatureEntry CPMDCResult NWChemCResult rgpot::abi::ProfileResult rgpot::CPMDPot::Impl rgpot::Fnv1a rgpot::ForceInput rgpot::ForceOut rgpot::LJClusterConfig rgpot::LJConfig rgpot::MetatomicConfig rgpot::MorseConfig rgpot::nlist::CachedPairList::Options rgpot::NWChemPot::Impl rgpot::PotCaps rgpot::TBLiteConfig 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::XTBConfig rgpot::XTBDlopenConfig rgpot::ZBLConfig rgpot::ZblPairCoeffs rgpot::ZblTables RgpotMtaConfig RgpotMtaPot RgpotXtbConfig RgpotXtbPot

sw1 variable sw2 variable sw3 variable sw4 variable sw5 variable sw_energy_forces function

T

TBLiteMethod enum 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 TokenType enum torch_determinism_strict variable TorchDeterminismPolicy enum typedef AtomVector CPMDCResult CPMDCSession NWChemCResult PotClient RgpotMtaConfig

U

u0 variable, [1]

unit_conversion_factor function

V

validate_unit function variable a atmnrs batched box capability cof_phi count cuh2_z_cu cut_global cut_inner cutoff, [1], [2] d1 d2 d3 d4 De electronic_temperature energy energy_h, [1] engine_path exp_floor, [1] F forceCalls hash head ip last_error lp message, [1] method min_separation nAtoms next ok, [1] pairs perImageInstances periodic pos prev psi, [1] re rpc_client sw1 sw2 sw3 sw4 sw5 torch_determinism_strict u0, [1] variance wait_scope wp z z_hydrogen zeta_floor zze

variance function 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 wp variable

Z

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

zeroForceOut function zeta_floor variable zze variable