DeePMD-kit
v2.0.0.b2
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DeePMD-kit
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C
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D
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W
A
add() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
add_dict() (deepmd.utils.data_system.DeepmdDataSystem method)
avg() (deepmd.utils.data.DeepmdData method)
B
build() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ebd.DescrptSeAEbd method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_a_ef.DescrptSeAEfLower method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.train.trainer.DPTrainer method)
(deepmd.utils.learning_rate.LearningRateExp method)
build_fv_graph() (deepmd.infer.data_modifier.DipoleChargeModifier method)
C
check_batch_size() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
check_test_size() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
check_type_map_consistency() (deepmd.utils.data_system.DataSystem method)
compute_energy_shift() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
compute_input_stats() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_a_ef.DescrptSeAEfLower method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.polar.PolarFittingSeA method)
compute_output_stats() (deepmd.fit.ener.EnerFitting method)
CPUDevice (C++ type)
D
data_stat() (deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
DataSets (class in deepmd.utils.data)
DataSystem (class in deepmd.utils.data_system)
DeepEval (class in deepmd.infer.deep_eval)
DeepGlobalPolar (class in deepmd.infer.deep_polar)
deepmd.cluster.local
module
deepmd.cluster.slurm
module
deepmd.descriptor.hybrid
module
deepmd.descriptor.loc_frame
module
deepmd.descriptor.se_a
module
deepmd.descriptor.se_a_ebd
module
deepmd.descriptor.se_a_ef
module
deepmd.descriptor.se_ar
module
deepmd.descriptor.se_r
module
deepmd.descriptor.se_t
module
deepmd.fit.dipole
module
deepmd.fit.ener
module
deepmd.fit.polar
module
deepmd.fit.wfc
module
deepmd.infer.data_modifier
module
deepmd.infer.deep_eval
module
deepmd.infer.deep_polar
module
deepmd.infer.deep_pot
module
deepmd.infer.deep_wfc
module
deepmd.infer.ewald_recp
module
deepmd.loss.ener
module
deepmd.loss.tensor
module
deepmd.model.ener
module
deepmd.model.tensor
module
deepmd.train.trainer
module
deepmd.utils.data
module
deepmd.utils.data_system
module
deepmd.utils.learning_rate
module
deepmd.utils.network
module
deepmd::AtomMap (C++ class)
deepmd::AtomMap::AtomMap (C++ function)
,
[1]
deepmd::AtomMap::backward (C++ function)
deepmd::AtomMap::forward (C++ function)
deepmd::AtomMap::get_bkw_map (C++ function)
deepmd::AtomMap::get_fwd_map (C++ function)
deepmd::AtomMap::get_type (C++ function)
deepmd::check_status (C++ function)
deepmd::DeepPot (C++ class)
deepmd::DeepPot::compute (C++ function)
,
[1]
,
[2]
,
[3]
deepmd::DeepPot::cutoff (C++ function)
deepmd::DeepPot::DeepPot (C++ function)
,
[1]
deepmd::DeepPot::dim_aparam (C++ function)
deepmd::DeepPot::dim_fparam (C++ function)
deepmd::DeepPot::get_type_map (C++ function)
deepmd::DeepPot::init (C++ function)
deepmd::DeepPot::numb_types (C++ function)
deepmd::DeepPot::print_summary (C++ function)
deepmd::DeepPot::~DeepPot (C++ function)
deepmd::DeepPotModelDevi (C++ class)
deepmd::DeepPotModelDevi::compute (C++ function)
,
[1]
deepmd::DeepPotModelDevi::compute_avg (C++ function)
,
[1]
,
[2]
deepmd::DeepPotModelDevi::compute_relative_std (C++ function)
deepmd::DeepPotModelDevi::compute_relative_std_f (C++ function)
deepmd::DeepPotModelDevi::compute_std (C++ function)
deepmd::DeepPotModelDevi::compute_std_e (C++ function)
deepmd::DeepPotModelDevi::compute_std_f (C++ function)
deepmd::DeepPotModelDevi::cutoff (C++ function)
deepmd::DeepPotModelDevi::DeepPotModelDevi (C++ function)
,
[1]
deepmd::DeepPotModelDevi::dim_aparam (C++ function)
deepmd::DeepPotModelDevi::dim_fparam (C++ function)
deepmd::DeepPotModelDevi::init (C++ function)
deepmd::DeepPotModelDevi::numb_types (C++ function)
deepmd::DeepPotModelDevi::~DeepPotModelDevi (C++ function)
deepmd::DeepTensor (C++ class)
deepmd::DeepTensor::compute (C++ function)
,
[1]
deepmd::DeepTensor::cutoff (C++ function)
deepmd::DeepTensor::DeepTensor (C++ function)
,
[1]
deepmd::DeepTensor::init (C++ function)
deepmd::DeepTensor::numb_types (C++ function)
deepmd::DeepTensor::output_dim (C++ function)
deepmd::DeepTensor::print_summary (C++ function)
deepmd::DeepTensor::sel_types (C++ function)
deepmd::DipoleChargeModifier (C++ class)
deepmd::DipoleChargeModifier::compute (C++ function)
deepmd::DipoleChargeModifier::cutoff (C++ function)
deepmd::DipoleChargeModifier::DipoleChargeModifier (C++ function)
,
[1]
deepmd::DipoleChargeModifier::init (C++ function)
deepmd::DipoleChargeModifier::numb_types (C++ function)
deepmd::DipoleChargeModifier::print_summary (C++ function)
deepmd::DipoleChargeModifier::sel_types (C++ function)
deepmd::DipoleChargeModifier::~DipoleChargeModifier (C++ function)
deepmd::ENERGYTYPE (C++ type)
deepmd::get_env_nthreads (C++ function)
deepmd::model_compatable (C++ function)
deepmd::name_prefix (C++ function)
deepmd::NeighborListData (C++ struct)
deepmd::NeighborListData::copy_from_nlist (C++ function)
deepmd::NeighborListData::firstneigh (C++ member)
deepmd::NeighborListData::ilist (C++ member)
deepmd::NeighborListData::jlist (C++ member)
deepmd::NeighborListData::make_inlist (C++ function)
deepmd::NeighborListData::numneigh (C++ member)
deepmd::NeighborListData::shuffle (C++ function)
,
[1]
deepmd::NeighborListData::shuffle_exclude_empty (C++ function)
deepmd::select_by_type (C++ function)
deepmd::select_map (C++ function)
deepmd::select_real_atoms (C++ function)
deepmd::session_get_scalar (C++ function)
deepmd::session_get_vector (C++ function)
deepmd::session_input_tensors (C++ function)
,
[1]
deepmd::STRINGTYPE (C++ type)
deepmd::VALUETYPE (C++ type)
DeepmdData (class in deepmd.utils.data)
DeepmdDataSystem (class in deepmd.utils.data_system)
DeepPolar (class in deepmd.infer.deep_polar)
DeepPot (class in deepmd.infer.deep_pot)
DeepWFC (class in deepmd.infer.deep_wfc)
DescrptHybrid (class in deepmd.descriptor.hybrid)
DescrptLocFrame (class in deepmd.descriptor.loc_frame)
DescrptSeA (class in deepmd.descriptor.se_a)
DescrptSeAEbd (class in deepmd.descriptor.se_a_ebd)
DescrptSeAEf (class in deepmd.descriptor.se_a_ef)
DescrptSeAEfLower (class in deepmd.descriptor.se_a_ef)
DescrptSeAR (class in deepmd.descriptor.se_ar)
DescrptSeR (class in deepmd.descriptor.se_r)
DescrptSeT (class in deepmd.descriptor.se_t)
DeviceFunctor (C++ struct)
DeviceFunctor::operator() (C++ function)
DipoleChargeModifier (class in deepmd.infer.data_modifier)
DipoleFittingSeA (class in deepmd.fit.dipole)
DipoleModel (class in deepmd.model.tensor)
DPTrainer (class in deepmd.train.trainer)
E
embedding_net() (in module deepmd.utils.network)
embedding_net_rand_seed_shift() (in module deepmd.utils.network)
enable_compression() (deepmd.descriptor.se_a.DescrptSeA method)
EnerDipoleLoss (class in deepmd.loss.ener)
EnerFitting (class in deepmd.fit.ener)
EnerModel (class in deepmd.model.ener)
EnerStdLoss (class in deepmd.loss.ener)
eval() (deepmd.infer.data_modifier.DipoleChargeModifier method)
(deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.ewald_recp.EwaldRecp method)
(deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
EwaldRecp (class in deepmd.infer.ewald_recp)
F
format_name_length() (deepmd.utils.data_system.DataSystem method)
G
get_atom_type() (deepmd.utils.data.DeepmdData method)
get_batch() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_batch_size() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_data_dict() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_dim_aparam() (deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_polar.DeepPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_wfc.DeepWFC method)
get_dim_fparam() (deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_polar.DeepPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_wfc.DeepWFC method)
get_dim_out() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
get_dim_rot_mat_1() (deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_ener() (deepmd.utils.data.DataSets method)
get_evaluation_results() (deepmd.train.trainer.DPTrainer method)
get_feed_dict() (deepmd.train.trainer.DPTrainer method)
get_global_step() (deepmd.train.trainer.DPTrainer method)
get_natoms() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_natoms_2() (deepmd.utils.data.DataSets method)
get_natoms_vec() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_nbatches() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_nlist() (deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
get_nlist_a() (deepmd.descriptor.se_ar.DescrptSeAR method)
get_nlist_i() (deepmd.descriptor.hybrid.DescrptHybrid method)
get_nlist_r() (deepmd.descriptor.se_ar.DescrptSeAR method)
get_nsystems() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_ntypes() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_numb_aparam() (deepmd.fit.ener.EnerFitting method)
get_numb_batch() (deepmd.utils.data.DeepmdData method)
get_numb_fparam() (deepmd.fit.ener.EnerFitting method)
get_numb_set() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_out_size() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.model.tensor.TensorModel method)
get_rcut() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
get_resource() (in module deepmd.cluster.local)
(in module deepmd.cluster.slurm)
get_rot_mat() (deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_sel_type() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.model.tensor.TensorModel method)
get_set() (deepmd.utils.data.DataSets method)
get_sys() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_sys_ntest() (deepmd.utils.data_system.DeepmdDataSystem method)
get_sys_numb_batch() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_test() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_type_map() (deepmd.infer.deep_pot.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_wfc_numb() (deepmd.fit.wfc.WFCFitting method)
GlobalPolarFittingSeA (class in deepmd.fit.polar)
GlobalPolarModel (class in deepmd.model.tensor)
GPUDevice (C++ type)
L
LearningRateExp (class in deepmd.utils.learning_rate)
load_batch_set() (deepmd.utils.data.DataSets method)
load_data() (deepmd.utils.data.DataSets method)
load_energy() (deepmd.utils.data.DataSets method)
load_prefix (deepmd.infer.data_modifier.DipoleChargeModifier attribute)
(deepmd.infer.deep_eval.DeepEval attribute)
(deepmd.infer.deep_polar.DeepGlobalPolar attribute)
(deepmd.infer.deep_polar.DeepPolar attribute)
(deepmd.infer.deep_pot.DeepPot attribute)
(deepmd.infer.deep_wfc.DeepWFC attribute)
load_set() (deepmd.utils.data.DataSets method)
load_test_set() (deepmd.utils.data.DataSets method)
load_type() (deepmd.utils.data.DataSets method)
load_type_map() (deepmd.utils.data.DataSets method)
M
make_natoms_vec() (deepmd.infer.deep_eval.DeepEval method)
model_type (deepmd.infer.deep_eval.DeepEval property)
(deepmd.model.ener.EnerModel attribute)
model_version (deepmd.infer.deep_eval.DeepEval property)
modify_data() (deepmd.infer.data_modifier.DipoleChargeModifier method)
module
deepmd.cluster.local
deepmd.cluster.slurm
deepmd.descriptor.hybrid
deepmd.descriptor.loc_frame
deepmd.descriptor.se_a
deepmd.descriptor.se_a_ebd
deepmd.descriptor.se_a_ef
deepmd.descriptor.se_ar
deepmd.descriptor.se_r
deepmd.descriptor.se_t
deepmd.fit.dipole
deepmd.fit.ener
deepmd.fit.polar
deepmd.fit.wfc
deepmd.infer.data_modifier
deepmd.infer.deep_eval
deepmd.infer.deep_polar
deepmd.infer.deep_pot
deepmd.infer.deep_wfc
deepmd.infer.ewald_recp
deepmd.loss.ener
deepmd.loss.tensor
deepmd.model.ener
deepmd.model.tensor
deepmd.train.trainer
deepmd.utils.data
deepmd.utils.data_system
deepmd.utils.learning_rate
deepmd.utils.network
N
numb_aparam() (deepmd.utils.data.DataSets method)
numb_fparam() (deepmd.utils.data.DataSets method)
(deepmd.utils.data_system.DataSystem method)
O
one_layer() (in module deepmd.utils.network)
one_layer_rand_seed_shift() (in module deepmd.utils.network)
P
PolarFittingLocFrame (class in deepmd.fit.polar)
PolarFittingSeA (class in deepmd.fit.polar)
PolarModel (class in deepmd.model.tensor)
print_header() (deepmd.loss.ener.EnerDipoleLoss static method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.train.trainer.DPTrainer static method)
print_on_training() (deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.train.trainer.DPTrainer static method)
print_summary() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
process_sys_weights() (deepmd.utils.data_system.DataSystem method)
prod_force_virial() (deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_ar.DescrptSeAR method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
R
reduce() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
reset_get_batch() (deepmd.utils.data.DeepmdData method)
reset_iter() (deepmd.utils.data.DataSets method)
reverse_map() (deepmd.infer.deep_eval.DeepEval static method)
S
set_numb_batch() (deepmd.utils.data.DataSets method)
set_sys_probs() (deepmd.utils.data_system.DeepmdDataSystem method)
sort_input() (deepmd.infer.deep_eval.DeepEval static method)
start_lr() (deepmd.utils.learning_rate.LearningRateExp method)
stats_energy() (deepmd.utils.data.DataSets method)
T
TensorLoss (class in deepmd.loss.tensor)
TensorModel (class in deepmd.model.tensor)
train() (deepmd.train.trainer.DPTrainer method)
V
valid_on_the_fly() (deepmd.train.trainer.DPTrainer method)
value() (deepmd.utils.learning_rate.LearningRateExp method)
variable_summaries() (in module deepmd.utils.network)
W
WFCFitting (class in deepmd.fit.wfc)
WFCModel (class in deepmd.model.tensor)
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