DeePMD-kit
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Training parameters
pair_style deepmd command
DeePMD-kit API
DeePMD-kit
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Index
A
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B
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C
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D
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E
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F
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G
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L
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M
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N
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O
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P
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R
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S
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T
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V
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W
A
add() (deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DeepmdDataSystem method)
add_dict() (deepmd.DataSystem.DeepmdDataSystem method)
avg() (deepmd.Data.DeepmdData method)
B
build() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
(deepmd.Fitting.DipoleFittingSeA method)
(deepmd.Fitting.EnerFitting method)
(deepmd.Fitting.GlobalPolarFittingSeA method)
(deepmd.Fitting.PolarFittingLocFrame method)
(deepmd.Fitting.PolarFittingSeA method)
(deepmd.Fitting.WFCFitting method)
(deepmd.LearningRate.LearningRateExp method)
(deepmd.Loss.EnerDipoleLoss method)
(deepmd.Loss.EnerStdLoss method)
(deepmd.Loss.TensorLoss method)
(deepmd.Model.Model method)
(deepmd.Model.TensorModel method)
(deepmd.Trainer.NNPTrainer method)
build_fv_graph() (deepmd.DataModifier.DipoleChargeModifier method)
C
check_batch_size() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
check_test_size() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
check_type_map_consistency() (deepmd.DataSystem.DataSystem method)
compute_energy_shift() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
compute_input_stats() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
(deepmd.Fitting.EnerFitting method)
(deepmd.Fitting.PolarFittingSeA method)
compute_output_stats() (deepmd.Fitting.EnerFitting method)
D
data_stat() (deepmd.Model.Model method)
(deepmd.Model.TensorModel method)
DataSets (class in deepmd.Data)
DataSystem (class in deepmd.DataSystem)
DeepDipole (class in deepmd.DeepDipole)
DeepEval (class in deepmd.DeepEval)
DeepGlobalPolar (class in deepmd.DeepPolar)
deepmd.Data
module
deepmd.DataModifier
module
deepmd.DataSystem
module
deepmd.DeepDipole
module
deepmd.DeepEval
module
deepmd.DeepPolar
module
deepmd.DeepPot
module
deepmd.DeepWFC
module
deepmd.DescrptLocFrame
module
deepmd.DescrptSeA
module
deepmd.DescrptSeAR
module
deepmd.DescrptSeR
module
deepmd.EwaldRecp
module
deepmd.Fitting
module
deepmd.LearningRate
module
deepmd.Loss
module
deepmd.Model
module
deepmd.Network
module
deepmd.TabInter
module
deepmd.Trainer
module
DeepmdData (class in deepmd.Data)
DeepmdDataSystem (class in deepmd.DataSystem)
DeepPolar (class in deepmd.DeepPolar)
DeepPot (class in deepmd.DeepPot)
DeepTensor (class in deepmd.DeepEval)
DeepWFC (class in deepmd.DeepWFC)
DescrptLocFrame (class in deepmd.DescrptLocFrame)
DescrptSeA (class in deepmd.DescrptSeA)
DescrptSeAR (class in deepmd.DescrptSeAR)
DescrptSeR (class in deepmd.DescrptSeR)
DipoleChargeModifier (class in deepmd.DataModifier)
DipoleFittingSeA (class in deepmd.Fitting)
DipoleModel (class in deepmd.Model)
E
EnerDipoleLoss (class in deepmd.Loss)
EnerFitting (class in deepmd.Fitting)
EnerStdLoss (class in deepmd.Loss)
eval() (deepmd.DataModifier.DipoleChargeModifier method)
(deepmd.DeepEval.DeepTensor method)
(deepmd.DeepPolar.DeepGlobalPolar method)
(deepmd.DeepPot.DeepPot method)
(deepmd.EwaldRecp.EwaldRecp method)
eval_fv() (deepmd.DataModifier.DipoleChargeModifier method)
eval_inner() (deepmd.DeepPot.DeepPot method)
EwaldRecp (class in deepmd.EwaldRecp)
F
format_name_length() (deepmd.DataSystem.DataSystem method)
G
get() (deepmd.TabInter.TabInter method)
get_atom_type() (deepmd.Data.DeepmdData method)
get_batch() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_batch_size() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_data_dict() (deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_dim_aparam() (deepmd.DeepPot.DeepPot method)
get_dim_fparam() (deepmd.DeepPot.DeepPot method)
get_dim_out() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
get_dim_rot_mat_1() (deepmd.DescrptSeA.DescrptSeA method)
get_ener() (deepmd.Data.DataSets method)
get_global_step() (deepmd.Trainer.NNPTrainer method)
get_natoms() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
get_natoms_2() (deepmd.Data.DataSets method)
get_natoms_vec() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
get_nbatches() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_nlist() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeR.DescrptSeR method)
get_nlist_a() (deepmd.DescrptSeAR.DescrptSeAR method)
get_nlist_r() (deepmd.DescrptSeAR.DescrptSeAR method)
get_nsystems() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_ntypes() (deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
(deepmd.DeepEval.DeepTensor method)
(deepmd.DeepPot.DeepPot method)
(deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
(deepmd.Model.Model method)
(deepmd.Model.TensorModel method)
get_numb_aparam() (deepmd.Fitting.EnerFitting method)
get_numb_batch() (deepmd.Data.DeepmdData method)
get_numb_fparam() (deepmd.Fitting.EnerFitting method)
get_numb_set() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
get_out_size() (deepmd.Fitting.DipoleFittingSeA method)
(deepmd.Fitting.GlobalPolarFittingSeA method)
(deepmd.Fitting.PolarFittingLocFrame method)
(deepmd.Fitting.PolarFittingSeA method)
(deepmd.Fitting.WFCFitting method)
(deepmd.Model.TensorModel method)
get_rcut() (deepmd.DeepEval.DeepTensor method)
(deepmd.DeepPot.DeepPot method)
(deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
(deepmd.Model.Model method)
(deepmd.Model.TensorModel method)
get_rot_mat() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
get_sel_type() (deepmd.DeepEval.DeepTensor method)
(deepmd.Fitting.DipoleFittingSeA method)
(deepmd.Fitting.GlobalPolarFittingSeA method)
(deepmd.Fitting.PolarFittingLocFrame method)
(deepmd.Fitting.PolarFittingSeA method)
(deepmd.Fitting.WFCFitting method)
(deepmd.Model.TensorModel method)
get_set() (deepmd.Data.DataSets method)
get_sys() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_sys_ntest() (deepmd.DataSystem.DeepmdDataSystem method)
get_sys_numb_batch() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
get_test() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
get_type_map() (deepmd.Data.DataSets method)
(deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
(deepmd.DeepEval.DeepTensor method)
(deepmd.DeepPot.DeepPot method)
(deepmd.Model.Model method)
(deepmd.Model.TensorModel method)
get_wfc_numb() (deepmd.Fitting.WFCFitting method)
GlobalPolarFittingSeA (class in deepmd.Fitting)
GlobalPolarModel (class in deepmd.Model)
L
LearningRateExp (class in deepmd.LearningRate)
load_batch_set() (deepmd.Data.DataSets method)
load_data() (deepmd.Data.DataSets method)
load_energy() (deepmd.Data.DataSets method)
load_set() (deepmd.Data.DataSets method)
load_test_set() (deepmd.Data.DataSets method)
load_type() (deepmd.Data.DataSets method)
load_type_map() (deepmd.Data.DataSets method)
M
make_all_stat() (in module deepmd.Model)
make_natoms_vec() (deepmd.DeepEval.DeepEval method)
merge_sys_stat() (in module deepmd.Model)
Model (class in deepmd.Model)
model_type (deepmd.Model.Model attribute)
modify_data() (deepmd.DataModifier.DipoleChargeModifier method)
module
deepmd.Data
deepmd.DataModifier
deepmd.DataSystem
deepmd.DeepDipole
deepmd.DeepEval
deepmd.DeepPolar
deepmd.DeepPot
deepmd.DeepWFC
deepmd.DescrptLocFrame
deepmd.DescrptSeA
deepmd.DescrptSeAR
deepmd.DescrptSeR
deepmd.EwaldRecp
deepmd.Fitting
deepmd.LearningRate
deepmd.Loss
deepmd.Model
deepmd.Network
deepmd.TabInter
deepmd.Trainer
N
NNPTrainer (class in deepmd.Trainer)
numb_aparam() (deepmd.Data.DataSets method)
numb_fparam() (deepmd.Data.DataSets method)
(deepmd.DataSystem.DataSystem method)
O
one_layer() (in module deepmd.Network)
P
PolarFittingLocFrame (class in deepmd.Fitting)
PolarFittingSeA (class in deepmd.Fitting)
PolarModel (class in deepmd.Model)
print_head() (deepmd.Trainer.NNPTrainer method)
print_header() (deepmd.Loss.EnerDipoleLoss method)
(deepmd.Loss.EnerStdLoss method)
(deepmd.Loss.TensorLoss method)
print_on_training() (deepmd.Loss.EnerDipoleLoss method)
(deepmd.Loss.EnerStdLoss method)
(deepmd.Loss.TensorLoss method)
print_summary() (deepmd.DataSystem.DataSystem method)
(deepmd.DataSystem.DeepmdDataSystem method)
process_sys_weights() (deepmd.DataSystem.DataSystem method)
prod_force_virial() (deepmd.DescrptLocFrame.DescrptLocFrame method)
(deepmd.DescrptSeA.DescrptSeA method)
(deepmd.DescrptSeAR.DescrptSeAR method)
(deepmd.DescrptSeR.DescrptSeR method)
R
reduce() (deepmd.Data.DeepmdData method)
(deepmd.DataSystem.DeepmdDataSystem method)
reinit() (deepmd.TabInter.TabInter method)
reset_get_batch() (deepmd.Data.DeepmdData method)
reset_iter() (deepmd.Data.DataSets method)
reverse_map() (deepmd.DeepEval.DeepEval method)
S
set_numb_batch() (deepmd.Data.DataSets method)
sort_input() (deepmd.DeepEval.DeepEval method)
start_lr() (deepmd.LearningRate.LearningRateExp method)
stats_energy() (deepmd.Data.DataSets method)
T
TabInter (class in deepmd.TabInter)
TensorLoss (class in deepmd.Loss)
TensorModel (class in deepmd.Model)
test_on_the_fly() (deepmd.Trainer.NNPTrainer method)
train() (deepmd.Trainer.NNPTrainer method)
V
value() (deepmd.LearningRate.LearningRateExp method)
W
WFCFitting (class in deepmd.Fitting)
WFCModel (class in deepmd.Model)
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