DeePMD-kit
v1.3.0
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Training parameters
pair_style deepmd command
DeePMD-kit API
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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)
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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v: v1.3.0
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