DeePMD-kit’s documentation

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based models of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

Important

The project DeePMD-kit is licensed under GNU LGPLv3.0. If you use this code in any future publications, please cite the following publications for general purpose:

• Han Wang, Linfeng Zhang, Jiequn Han, and Weinan E. “DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics.” Computer Physics Communications 228 (2018): 178-184.

• Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marián Rynik, Li’ang Huang, Ziyao Li, Shaochen Shi, Yingze Wang, Haotian Ye, Ping Tuo, Jiabin Yang, Ye Ding, Yifan Li, Davide Tisi, Qiyu Zeng, Han Bao, Yu Xia, Jiameng Huang, Koki Muraoka, Yibo Wang, Junhan Chang, Fengbo Yuan, Sigbjørn Løland Bore, Chun Cai, Yinnian Lin, Bo Wang, Jiayan Xu, Jia-Xin Zhu, Chenxing Luo, Yuzhi Zhang, Rhys E. A. Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Weinan E, Roberto Car, Linfeng Zhang, Han Wang. “DeePMD-kit v2: A software package for Deep Potential models.” J. Chem. Phys., 159, 054801 (2023).

In addition, please follow this page to cite the methods you used.

Getting Started

• Getting Started
  • 1. Easy install
    • 1.1. Install off-line packages
    • 1.2. Install with conda
    • 1.3. Install with docker
    • 1.4. Install Python interface with pip
  • 2. DeePMD-kit Quick Start Tutorial
    • 2.1. Task
    • 2.2. Background
    • 2.3. Practice

Advanced

• 1. Installation
  • 1.1. Easy install
    • 1.1.1. Install off-line packages
    • 1.1.2. Install with conda
    • 1.1.3. Install with docker
    • 1.1.4. Install Python interface with pip
  • 1.2. Install from source code
    • 1.2.1. Install the python interface
    • 1.2.2. Install the C++ interface
  • 1.3. Install from pre-compiled C library
    • 1.3.1. Use Pre-compiled C Library to build the LAMMPS plugin and GROMACS patch
  • 1.4. Install LAMMPS
    • 1.4.1. Install LAMMPS’s DeePMD-kit module (built-in mode)
    • 1.4.2. Install LAMMPS (plugin mode)
  • 1.5. Install i-PI
  • 1.6. Install GROMACS with DeepMD
    • 1.6.1. Patch source code of GROMACS
    • 1.6.2. Compile GROMACS with deepmd-kit
  • 1.7. Building conda packages
  • 1.8. Install Node.js interface
    • 1.8.1. Install from npm
    • 1.8.2. Build from source
  • 1.9. Easy install the latest development version
    • 1.9.1. Install with docker
    • 1.9.2. Install with pip
    • 1.9.3. Download pre-compiled C Library
    • 1.9.4. Pre-release conda-forge packages
• 2. Data
  • 2.1. System
  • 2.2. Formats of a system
    • 2.2.1. NumPy format
    • 2.2.2. HDF5 format
    • 2.2.3. Raw format and data conversion
  • 2.3. Prepare data with dpdata
• 3. Model
  • 3.1. Overall
    • 3.1.1. Theory
    • 3.1.2. Instructions
  • 3.2. Descriptor "se_e2_a"
    • 3.2.1. Theory
    • 3.2.2. Instructions
  • 3.3. Descriptor "se_e2_r"
    • 3.3.1. Theory
    • 3.3.2. Instructions
  • 3.4. Descriptor "se_e3"
    • 3.4.1. Theory
    • 3.4.2. Instructions
  • 3.5. Descriptor "se_atten"
    • 3.5.1. DPA-1: Pretraining of Attention-based Deep Potential Model for Molecular Simulation
    • 3.5.2. Theory
    • 3.5.3. Introduction to new features of DPA-1
    • 3.5.4. Data format
    • 3.5.5. Training example
  • 3.6. Descriptor "hybrid"
    • 3.6.1. Theory
    • 3.6.2. Instructions
  • 3.7. Determine sel
  • 3.8. Fit energy
    • 3.8.1. Theory
    • 3.8.2. The fitting network
    • 3.8.3. Loss
  • 3.9. Fit spin energy
    • 3.9.1. Spin
    • 3.9.2. Spin Loss
  • 3.10. Fit tensor like Dipole and Polarizability
    • 3.10.1. Theory
    • 3.10.2. The fitting Network
    • 3.10.3. Loss
    • 3.10.4. Training Data Preparation
    • 3.10.5. Train the Model
  • 3.11. Fit electronic density of states (DOS)
    • 3.11.1. The fitting Network
    • 3.11.2. Loss
    • 3.11.3. Training Data Preparation
    • 3.11.4. Train the Model
    • 3.11.5. Test the Model
  • 3.12. Type embedding approach
    • 3.12.1. Theory
    • 3.12.2. Instructions
  • 3.13. Descriptor "se_a_mask"
  • 3.14. Deep potential long-range (DPLR)
    • 3.14.1. Theory
    • 3.14.2. Train a deep Wannier model for Wannier centroids
    • 3.14.3. Train the DPLR model
    • 3.14.4. Molecular dynamics simulation with DPLR
  • 3.15. Deep Potential - Range Correction (DPRc)
    • 3.15.1. Theory
    • 3.15.2. Training data
    • 3.15.3. Training the DPRc model
    • 3.15.4. Run MD simulations
    • 3.15.5. Pairwise DPRc
  • 3.16. Linear model
  • 3.17. Interpolation or combination with a pairwise potential
    • 3.17.1. Theory
    • 3.17.2. Table file
    • 3.17.3. Interpolation with a short-range pairwise potential
    • 3.17.4. Combination with a pairwise potential
• 4. Training
  • 4.1. Train a model
  • 4.2. Advanced options
    • 4.2.1. Learning rate
    • 4.2.2. Training parameters
    • 4.2.3. Options and environment variables
    • 4.2.4. Adjust sel of a frozen model
  • 4.3. Training Parameters
  • 4.4. Parallel training
    • 4.4.1. Tuning learning rate
    • 4.4.2. Scaling test
    • 4.4.3. How to use
    • 4.4.4. Logging
  • 4.5. Multi-task training
    • 4.5.1. Theory
    • 4.5.2. Perform the multi-task training
    • 4.5.3. Initialization from pretrained multi-task model
    • 4.5.4. Share layers among energy fitting networks
  • 4.6. TensorBoard Usage
    • 4.6.1. Highlighted features
    • 4.6.2. How to use Tensorboard with DeePMD-kit
    • 4.6.3. Examples
    • 4.6.4. Attention
  • 4.7. Known limitations of using GPUs
  • 4.8. Finetune the pretrained model
• 5. Freeze and Compress
  • 5.1. Freeze a model
  • 5.2. Compress a model
    • 5.2.1. Theory
    • 5.2.2. Instructions
• 6. Test
  • 6.1. Test a model
  • 6.2. Calculate Model Deviation
    • 6.2.1. Theory
    • 6.2.2. Instructions
    • 6.2.3. Relative model deviation
• 7. Inference
  • 7.1. Python interface
    • 7.1.1. External neighbor list algorithm
  • 7.2. C/C++ interface
    • 7.2.1. C++ interface
    • 7.2.2. C interface
    • 7.2.3. Header-only C++ library interface (recommended)
  • 7.3. Node.js interface
• 8. Command line interface
  • 8.1. Named Arguments
  • 8.2. Valid subcommands
  • 8.3. Sub-commands
    • 8.3.1. transfer
    • 8.3.2. train
    • 8.3.3. freeze
    • 8.3.4. test
    • 8.3.5. compress
    • 8.3.6. doc-train-input
    • 8.3.7. model-devi
    • 8.3.8. convert-from
    • 8.3.9. neighbor-stat
    • 8.3.10. train-nvnmd
    • 8.3.11. gui
• 9. Integrate with third-party packages
  • 9.1. Use deep potential with ASE
  • 9.2. Run MD with LAMMPS
    • 9.2.1. units
    • 9.2.2. Enable DeePMD-kit plugin (plugin mode)
    • 9.2.3. pair_style deepmd
    • 9.2.4. Compute tensorial properties
    • 9.2.5. Long-range interaction
    • 9.2.6. Use of the centroid/stress/atom to get the full 3x3 “atomic-virial”
    • 9.2.7. Computation of heat flux
  • 9.3. Run path-integral MD with i-PI
  • 9.4. Running MD with GROMACS
    • 9.4.1. DP/MM Simulation
    • 9.4.2. All-atom DP Simulation
  • 9.5. Interfaces out of DeePMD-kit
    • 9.5.1. dpdata
    • 9.5.2. OpenMM plugin for DeePMD-kit
    • 9.5.3. Amber interface to DeePMD-kit
    • 9.5.4. CP2K interface to DeePMD-kit
    • 9.5.5. DP-GEN
    • 9.5.6. MLatom
    • 9.5.7. ABACUS
• 10. Use NVNMD
  • 10.1. Introduction
    • 10.1.1. Training
    • 10.1.2. Input script
    • 10.1.3. Training
  • 10.2. Testing
  • 10.3. Running MD in Bohrium
    • 10.3.1. Registration
    • 10.3.2. Top-up and create a project
    • 10.3.3. Run job
    • 10.3.4. Check job status
    • 10.3.5. Terminate and delete jobs
    • 10.3.6. Download Results
  • 10.4. Running MD in Nvnmd website
    • 10.4.1. Account application
    • 10.4.2. Adding task
    • 10.4.3. Cancelling calculation
    • 10.4.4. Downloading results
    • 10.4.5. Deleting record
    • 10.4.6. Clearing records
• 11. FAQs
  • 11.1. How to tune Fitting/embedding-net size ?
    • 11.1.1. Al2O3
    • 11.1.2. Cu
    • 11.1.3. Water
    • 11.1.4. Mg-Al
  • 11.2. How to control the parallelism of a job?
    • 11.2.1. MPI (optional)
    • 11.2.2. Parallelism between independent operators
    • 11.2.3. Parallelism within an individual operators
    • 11.2.4. Tune the performance
  • 11.3. Do we need to set rcut < half boxsize?
  • 11.4. How to set sel?
  • 11.5. Installation
    • 11.5.1. Inadequate versions of gcc/g++
    • 11.5.2. Build files left in DeePMD-kit
  • 11.6. The temperature undulates violently during the early stages of MD
  • 11.7. MD: cannot run LAMMPS after installing a new version of DeePMD-kit
  • 11.8. Model compatibility
  • 11.9. Why does a model have low precision?
    • 11.9.1. Data
    • 11.9.2. Model
    • 11.9.3. Training

Tutorial

• Tutorials
• Publications

Developer Guide

• Find DeePMD-kit C/C++ library from CMake
• Create a model
  • Design a new component
  • Register new arguments
  • Package new codes
• Atom Type Embedding
  • Overview
  • Preliminary
  • How to use
  • Code Modification
    • trainer (train/trainer.py)
    • model (model/ener.py)
    • embedding net (descriptor/se*.py)
    • fitting net (fit/ener.py)
• Coding Conventions
  • Preface
  • Python
    • Rules
    • Whitespace
    • General advice
    • Writing documentation in the code
  • C++
  • Run scripts to check the code
• CI/CD
  • CI
    • Test CUDA
  • CD
• Python API
  • backend package
    • Submodules
    • backend.dp_backend module
    • backend.dynamic_metadata module
      • dynamic_metadata()
    • backend.find_tensorflow module
      • find_tensorflow()
      • get_tf_requirement()
      • get_tf_version()
    • backend.read_env module
      • get_argument_from_env()
      • set_scikit_build_env()
  • deepmd package
    • DeepEval
      • DeepEval.build_neighbor_list()
      • DeepEval.eval_typeebd()
      • DeepEval.load_prefix
      • DeepEval.make_natoms_vec()
      • DeepEval.model_type
      • DeepEval.model_version
      • DeepEval.reverse_map()
      • DeepEval.sess
      • DeepEval.sort_input()
    • DeepPotential()
    • DipoleChargeModifier
      • DipoleChargeModifier.build_fv_graph()
      • DipoleChargeModifier.eval()
      • DipoleChargeModifier.modify_data()
    • Subpackages
      • deepmd.cluster package
        • get_resource()
        • Submodules
        • deepmd.cluster.local module
        • deepmd.cluster.slurm module
      • deepmd.descriptor package
        • Descriptor
        • DescrptHybrid
        • DescrptLocFrame
        • DescrptSeA
        • DescrptSeAEbd
        • DescrptSeAEbdV2
        • DescrptSeAEf
        • DescrptSeAEfLower
        • DescrptSeAMask
        • DescrptSeAtten
        • DescrptSeAttenV2
        • DescrptSeR
        • DescrptSeT
        • Submodules
        • deepmd.descriptor.descriptor module
        • deepmd.descriptor.hybrid module
        • deepmd.descriptor.loc_frame module
        • deepmd.descriptor.se module
        • deepmd.descriptor.se_a module
        • deepmd.descriptor.se_a_ebd module
        • deepmd.descriptor.se_a_ebd_v2 module
        • deepmd.descriptor.se_a_ef module
        • deepmd.descriptor.se_a_mask module
        • deepmd.descriptor.se_atten module
        • deepmd.descriptor.se_atten_v2 module
        • deepmd.descriptor.se_r module
        • deepmd.descriptor.se_t module
      • deepmd.entrypoints package
        • compress()
        • convert()
        • doc_train_input()
        • freeze()
        • make_model_devi()
        • neighbor_stat()
        • start_dpgui()
        • test()
        • train_dp()
        • transfer()
        • Submodules
        • deepmd.entrypoints.compress module
        • deepmd.entrypoints.convert module
        • deepmd.entrypoints.doc module
        • deepmd.entrypoints.freeze module
        • deepmd.entrypoints.gui module
        • deepmd.entrypoints.ipi module
        • deepmd.entrypoints.main module
        • deepmd.entrypoints.neighbor_stat module
        • deepmd.entrypoints.test module
        • deepmd.entrypoints.train module
        • deepmd.entrypoints.transfer module
      • deepmd.fit package
        • DOSFitting
        • DipoleFittingSeA
        • EnerFitting
        • Fitting
        • GlobalPolarFittingSeA
        • PolarFittingSeA
        • Submodules
        • deepmd.fit.dipole module
        • deepmd.fit.dos module
        • deepmd.fit.ener module
        • deepmd.fit.fitting module
        • deepmd.fit.polar module
      • deepmd.infer package
        • DeepDOS
        • DeepDipole
        • DeepEval
        • DeepGlobalPolar
        • DeepPolar
        • DeepPot
        • DeepPotential()
        • DeepWFC
        • DipoleChargeModifier
        • EwaldRecp
        • calc_model_devi()
        • Submodules
        • deepmd.infer.data_modifier module
        • deepmd.infer.deep_dipole module
        • deepmd.infer.deep_dos module
        • deepmd.infer.deep_eval module
        • deepmd.infer.deep_polar module
        • deepmd.infer.deep_pot module
        • deepmd.infer.deep_tensor module
        • deepmd.infer.deep_wfc module
        • deepmd.infer.ewald_recp module
        • deepmd.infer.model_devi module
      • deepmd.loggers package
        • set_log_handles()
        • Submodules
        • deepmd.loggers.loggers module
      • deepmd.loss package
        • DOSLoss
        • EnerDipoleLoss
        • EnerSpinLoss
        • EnerStdLoss
        • TensorLoss
        • Submodules
        • deepmd.loss.dos module
        • deepmd.loss.ener module
        • deepmd.loss.loss module
        • deepmd.loss.tensor module
      • deepmd.model package
        • DOSModel
        • DipoleModel
        • EnerModel
        • GlobalPolarModel
        • MultiModel
        • PolarModel
        • WFCModel
        • Submodules
        • deepmd.model.dos module
        • deepmd.model.ener module
        • deepmd.model.frozen module
        • deepmd.model.linear module
        • deepmd.model.model module
        • deepmd.model.model_stat module
        • deepmd.model.multi module
        • deepmd.model.pairtab module
        • deepmd.model.pairwise_dprc module
        • deepmd.model.tensor module
      • deepmd.nvnmd package
        • Subpackages
      • deepmd.op package
        • import_ops()
      • deepmd.train package
        • Submodules
        • deepmd.train.run_options module
        • deepmd.train.trainer module
      • deepmd.utils package
        • DeepmdData
        • DeepmdDataSystem
        • LearningRateExp
        • PairTab
        • Plugin
        • PluginVariant
        • Submodules
        • deepmd.utils.argcheck module
        • deepmd.utils.batch_size module
        • deepmd.utils.compat module
        • deepmd.utils.compress module
        • deepmd.utils.convert module
        • deepmd.utils.data module
        • deepmd.utils.data_system module
        • deepmd.utils.errors module
        • deepmd.utils.finetune module
        • deepmd.utils.graph module
        • deepmd.utils.learning_rate module
        • deepmd.utils.multi_init module
        • deepmd.utils.neighbor_stat module
        • deepmd.utils.network module
        • deepmd.utils.nlist module
        • deepmd.utils.pair_tab module
        • deepmd.utils.parallel_op module
        • deepmd.utils.path module
        • deepmd.utils.plugin module
        • deepmd.utils.random module
        • deepmd.utils.region module
        • deepmd.utils.sess module
        • deepmd.utils.spin module
        • deepmd.utils.tabulate module
        • deepmd.utils.type_embed module
        • deepmd.utils.weight_avg module
    • Submodules
    • deepmd.calculator module
      • DP
        • DP.calculate()
        • DP.implemented_properties
        • DP.name
    • deepmd.common module
      • add_data_requirement()
      • cast_precision()
      • clear_session()
      • expand_sys_str()
      • gelu()
      • gelu_tf()
      • get_activation_func()
      • get_np_precision()
      • get_precision()
      • j_loader()
      • j_must_have()
      • make_default_mesh()
      • safe_cast_tensor()
      • select_idx_map()
    • deepmd.env module
      • GLOBAL_ENER_FLOAT_PRECISION
      • GLOBAL_NP_FLOAT_PRECISION
      • global_cvt_2_ener_float()
      • global_cvt_2_tf_float()
      • reset_default_tf_session_config()
    • deepmd.lmp module
      • get_env()
      • get_library_path()
      • get_op_dir()
  • deepmd_utils package
    • Subpackages
      • deepmd_utils.entrypoints package
        • Submodules
        • deepmd_utils.entrypoints.doc module
        • deepmd_utils.entrypoints.gui module
      • deepmd_utils.loggers package
        • set_log_handles()
        • Submodules
        • deepmd_utils.loggers.loggers module
      • deepmd_utils.model_format package
        • DescrptSeA
        • EmbeddingNet
        • EnvMat
        • FittingNet
        • FittingOutputDef
        • ModelOutputDef
        • NativeLayer
        • NativeNet
        • NativeOP
        • NetworkCollection
        • OutputVariableDef
        • fitting_check_output()
        • get_deriv_name()
        • get_reduce_name()
        • load_dp_model()
        • make_embedding_network()
        • make_fitting_network()
        • make_multilayer_network()
        • model_check_output()
        • save_dp_model()
        • traverse_model_dict()
        • Submodules
        • deepmd_utils.model_format.common module
        • deepmd_utils.model_format.env_mat module
        • deepmd_utils.model_format.network module
        • deepmd_utils.model_format.output_def module
        • deepmd_utils.model_format.se_e2_a module
      • deepmd_utils.utils package
        • Submodules
        • deepmd_utils.utils.argcheck module
        • deepmd_utils.utils.argcheck_nvnmd module
        • deepmd_utils.utils.batch_size module
        • deepmd_utils.utils.compat module
        • deepmd_utils.utils.data module
        • deepmd_utils.utils.data_system module
        • deepmd_utils.utils.errors module
        • deepmd_utils.utils.model_stat module
        • deepmd_utils.utils.pair_tab module
        • deepmd_utils.utils.path module
        • deepmd_utils.utils.plugin module
        • deepmd_utils.utils.random module
        • deepmd_utils.utils.weight_avg module
    • Submodules
    • deepmd_utils.common module
      • add_data_requirement()
      • expand_sys_str()
      • get_np_precision()
      • j_loader()
      • j_must_have()
      • make_default_mesh()
      • select_idx_map()
    • deepmd_utils.env module
      • GLOBAL_ENER_FLOAT_PRECISION
      • GLOBAL_NP_FLOAT_PRECISION
    • deepmd_utils.main module
      • RawTextArgumentDefaultsHelpFormatter
      • get_ll()
      • main()
      • main_parser()
      • parse_args()
• OP API
  • op_module
    • AddFltNvnmd()
    • Annotated
    • Any
    • ConvertForwardMap()
    • CopyFltNvnmd()
    • Descrpt()
    • DescrptNorot()
    • DescrptSeA()
    • DescrptSeAEf()
    • DescrptSeAEfPara()
    • DescrptSeAEfVert()
    • DescrptSeAMask()
    • DescrptSeR()
    • DotmulFltNvnmd()
    • DprcPairwiseIdx()
    • EwaldRecp()
    • FltNvnmd()
    • Gelu()
    • GeluCustom()
    • GeluGrad()
    • GeluGradCustom()
    • GeluGradGrad()
    • GeluGradGradCustom()
    • MapAparam()
    • MapFltNvnmd()
    • MatmulFitnetNvnmd()
    • MatmulFlt2fixNvnmd()
    • MatmulFltNvnmd()
    • MulFltNvnmd()
    • NeighborStat()
    • PairTab()
    • ParallelProdForceSeA()
    • ProdEnvMatA()
    • ProdEnvMatAMix()
    • ProdEnvMatAMixNvnmdQuantize()
    • ProdEnvMatANvnmdQuantize()
    • ProdEnvMatR()
    • ProdForce()
    • ProdForceNorot()
    • ProdForceSeA()
    • ProdForceSeAMask()
    • ProdForceSeR()
    • ProdVirial()
    • ProdVirialNorot()
    • ProdVirialSeA()
    • ProdVirialSeR()
    • QuantizeNvnmd()
    • SoftMinForce()
    • SoftMinSwitch()
    • SoftMinVirial()
    • TabulateFusion()
    • TabulateFusionGrad()
    • TabulateFusionGradGrad()
    • TabulateFusionSeA()
    • TabulateFusionSeAGrad()
    • TabulateFusionSeAGradGrad()
    • TabulateFusionSeAtten()
    • TabulateFusionSeAttenGrad()
    • TabulateFusionSeAttenGradGrad()
    • TabulateFusionSeR()
    • TabulateFusionSeRGrad()
    • TabulateFusionSeRGradGrad()
    • TabulateFusionSeT()
    • TabulateFusionSeTGrad()
    • TabulateFusionSeTGradGrad()
    • Tanh4FltNvnmd()
    • UnaggregatedDy2Dx()
    • UnaggregatedDy2DxS()
    • UnaggregatedDyDx()
    • UnaggregatedDyDxS()
    • add_flt_nvnmd()
    • convert_forward_map()
    • copy_flt_nvnmd()
    • descrpt()
    • descrpt_norot()
    • descrpt_se_a()
    • descrpt_se_a_ef()
    • descrpt_se_a_ef_para()
    • descrpt_se_a_ef_vert()
    • descrpt_se_a_mask()
    • descrpt_se_r()
    • dotmul_flt_nvnmd()
    • dprc_pairwise_idx()
    • ewald_recp()
    • flt_nvnmd()
    • gelu()
    • gelu_custom()
    • gelu_grad()
    • gelu_grad_custom()
    • gelu_grad_grad()
    • gelu_grad_grad_custom()
    • map_aparam()
    • map_flt_nvnmd()
    • matmul_fitnet_nvnmd()
    • matmul_flt2fix_nvnmd()
    • matmul_flt_nvnmd()
    • mul_flt_nvnmd()
    • neighbor_stat()
    • pair_tab()
    • parallel_prod_force_se_a()
    • prod_env_mat_a()
    • prod_env_mat_a_mix()
    • prod_env_mat_a_mix_nvnmd_quantize()
    • prod_env_mat_a_nvnmd_quantize()
    • prod_env_mat_r()
    • prod_force()
    • prod_force_norot()
    • prod_force_se_a()
    • prod_force_se_a_mask()
    • prod_force_se_r()
    • prod_virial()
    • prod_virial_norot()
    • prod_virial_se_a()
    • prod_virial_se_r()
    • quantize_nvnmd()
    • soft_min_force()
    • soft_min_switch()
    • soft_min_virial()
    • tabulate_fusion()
    • tabulate_fusion_grad()
    • tabulate_fusion_grad_grad()
    • tabulate_fusion_se_a()
    • tabulate_fusion_se_a_grad()
    • tabulate_fusion_se_a_grad_grad()
    • tabulate_fusion_se_atten()
    • tabulate_fusion_se_atten_grad()
    • tabulate_fusion_se_atten_grad_grad()
    • tabulate_fusion_se_r()
    • tabulate_fusion_se_r_grad()
    • tabulate_fusion_se_r_grad_grad()
    • tabulate_fusion_se_t()
    • tabulate_fusion_se_t_grad()
    • tabulate_fusion_se_t_grad_grad()
    • tanh4_flt_nvnmd()
    • unaggregated_dy2_dx()
    • unaggregated_dy2_dx_s()
    • unaggregated_dy_dx()
    • unaggregated_dy_dx_s()
  • op_grads_module
    • Annotated
    • Any
    • ProdForceGrad()
    • ProdForceSeAGrad()
    • ProdForceSeAMaskGrad()
    • ProdForceSeRGrad()
    • ProdVirialGrad()
    • ProdVirialSeAGrad()
    • ProdVirialSeRGrad()
    • SoftMinForceGrad()
    • SoftMinVirialGrad()
    • prod_force_grad()
    • prod_force_se_a_grad()
    • prod_force_se_a_mask_grad()
    • prod_force_se_r_grad()
    • prod_virial_grad()
    • prod_virial_se_a_grad()
    • prod_virial_se_r_grad()
    • soft_min_force_grad()
    • soft_min_virial_grad()
• C++ API
  • Class Hierarchy
  • File Hierarchy
  • Full API
    • Namespaces
      • Namespace deepmd
        • Classes
        • Enums
        • Functions
        • Typedefs
      • Namespace tensorflow
    • Classes and Structs
      • Struct deepmd_exception
        • Inheritance Relationships
        • Struct Documentation
      • Struct NeighborListData
        • Struct Documentation
      • Struct tf_exception
        • Inheritance Relationships
        • Struct Documentation
      • Class AtomMap
        • Class Documentation
      • Class DeepPot
        • Class Documentation
      • Class DeepPotBase
        • Inheritance Relationships
        • Class Documentation
      • Class DeepPotModelDevi
        • Class Documentation
      • Class DeepPotTF
        • Inheritance Relationships
        • Class Documentation
      • Class DeepTensor
        • Class Documentation
      • Class DeepTensorBase
        • Inheritance Relationships
        • Class Documentation
      • Class DeepTensorTF
        • Inheritance Relationships
        • Class Documentation
      • Class DipoleChargeModifier
        • Class Documentation
      • Class DipoleChargeModifierBase
        • Inheritance Relationships
        • Class Documentation
      • Class DipoleChargeModifierTF
        • Inheritance Relationships
        • Class Documentation
    • Enums
      • Enum DPBackend
        • Enum Documentation
    • Functions
      • Function deepmd::check_status
        • Function Documentation
      • Function deepmd::convert_pbtxt_to_pb
        • Function Documentation
      • Function deepmd::get_env_nthreads
        • Function Documentation
      • Function deepmd::load_op_library
        • Function Documentation
      • Function deepmd::model_compatable
        • Function Documentation
      • Function deepmd::name_prefix
        • Function Documentation
      • Function deepmd::print_summary
        • Function Documentation
      • Function deepmd::read_file_to_string
        • Function Documentation
      • Template Function deepmd::select_by_type
        • Function Documentation
      • Template Function deepmd::select_map(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&, const int&, const int&, const int&)
        • Function Documentation
      • Template Function deepmd::select_map(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&, const int&, const int&, const int&)
        • Function Documentation
      • Template Function deepmd::select_map_inv(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&)
        • Function Documentation
      • Template Function deepmd::select_map_inv(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&)
        • Function Documentation
      • Template Function deepmd::select_real_atoms
        • Function Documentation
      • Template Function deepmd::select_real_atoms_coord
        • Function Documentation
      • Function deepmd::session_get_dtype
        • Function Documentation
      • Template Function deepmd::session_get_scalar
        • Function Documentation
      • Template Function deepmd::session_get_vector
        • Function Documentation
      • Template Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, const double&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap&, const std::string, const bool)
        • Function Documentation
      • Template Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, InputNlist&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap&, const int, const int, const std::string, const bool)
        • Function Documentation
      • Template Function deepmd::session_input_tensors_mixed_type
        • Function Documentation
    • Typedefs
      • Typedef deepmd::ENERGYTYPE
        • Typedef Documentation
      • Typedef deepmd::STRINGTYPE
        • Typedef Documentation
• C API
  • Class Hierarchy
  • File Hierarchy
  • Full API
    • Namespaces
      • Namespace deepmd
        • Namespaces
      • Namespace deepmd::hpp
        • Classes
        • Functions
    • Classes and Structs
      • Struct deepmd_exception
        • Inheritance Relationships
        • Struct Documentation
      • Struct InputNlist
        • Struct Documentation
      • Struct DP_DeepPot
        • Struct Documentation
      • Struct DP_DeepPotModelDevi
        • Struct Documentation
      • Struct DP_DeepTensor
        • Struct Documentation
      • Struct DP_DipoleChargeModifier
        • Struct Documentation
      • Struct DP_Nlist
        • Struct Documentation
      • Class DeepPot
        • Class Documentation
      • Class DeepPotModelDevi
        • Class Documentation
      • Class DeepTensor
        • Class Documentation
      • Class DipoleChargeModifier
        • Class Documentation
    • Functions
      • Template Function _DP_DeepPotCompute
        • Function Documentation
      • Specialized Template Function _DP_DeepPotCompute< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepPotCompute< float >
        • Function Documentation
      • Template Function _DP_DeepPotComputeMixedType
        • Function Documentation
      • Specialized Template Function _DP_DeepPotComputeMixedType< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepPotComputeMixedType< float >
        • Function Documentation
      • Template Function _DP_DeepPotComputeNList
        • Function Documentation
      • Specialized Template Function _DP_DeepPotComputeNList< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepPotComputeNList< float >
        • Function Documentation
      • Template Function _DP_DeepPotModelDeviCompute
        • Function Documentation
      • Specialized Template Function _DP_DeepPotModelDeviCompute< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepPotModelDeviCompute< float >
        • Function Documentation
      • Template Function _DP_DeepPotModelDeviComputeNList
        • Function Documentation
      • Specialized Template Function _DP_DeepPotModelDeviComputeNList< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepPotModelDeviComputeNList< float >
        • Function Documentation
      • Template Function _DP_DeepTensorCompute
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorCompute< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorCompute< float >
        • Function Documentation
      • Template Function _DP_DeepTensorComputeNList
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeNList< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeNList< float >
        • Function Documentation
      • Template Function _DP_DeepTensorComputeTensor
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeTensor< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeTensor< float >
        • Function Documentation
      • Template Function _DP_DeepTensorComputeTensorNList
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeTensorNList< double >
        • Function Documentation
      • Specialized Template Function _DP_DeepTensorComputeTensorNList< float >
        • Function Documentation
      • Template Function _DP_DipoleChargeModifierComputeNList
        • Function Documentation
      • Specialized Template Function _DP_DipoleChargeModifierComputeNList< double >
        • Function Documentation
      • Specialized Template Function _DP_DipoleChargeModifierComputeNList< float >
        • Function Documentation
      • Function _DP_Get_Energy_Pointer(std::vector<double>&, const int)
        • Function Documentation
      • Function _DP_Get_Energy_Pointer(double&, const int)
        • Function Documentation
      • Function deepmd::hpp::convert_nlist
        • Function Documentation
      • Function deepmd::hpp::convert_pbtxt_to_pb
        • Function Documentation
      • Function deepmd::hpp::read_file_to_string
        • Function Documentation
      • Template Function deepmd::hpp::select_by_type
        • Function Documentation
      • Template Function deepmd::hpp::select_map
        • Function Documentation
      • Function DP_ConvertPbtxtToPb
        • Function Documentation
      • Function DP_DeepPotCheckOK
        • Function Documentation
      • Function DP_DeepPotCompute
        • Function Documentation
      • Function DP_DeepPotCompute2
        • Function Documentation
      • Function DP_DeepPotComputef
        • Function Documentation
      • Function DP_DeepPotComputef2
        • Function Documentation
      • Function DP_DeepPotComputeMixedType
        • Function Documentation
      • Function DP_DeepPotComputeMixedTypef
        • Function Documentation
      • Function DP_DeepPotComputeNList
        • Function Documentation
      • Function DP_DeepPotComputeNList2
        • Function Documentation
      • Function DP_DeepPotComputeNListf
        • Function Documentation
      • Function DP_DeepPotComputeNListf2
        • Function Documentation
      • Function DP_DeepPotGetCutoff
        • Function Documentation
      • Function DP_DeepPotGetDimAParam
        • Function Documentation
      • Function DP_DeepPotGetDimFParam
        • Function Documentation
      • Function DP_DeepPotGetNumbTypes
        • Function Documentation
      • Function DP_DeepPotGetNumbTypesSpin
        • Function Documentation
      • Function DP_DeepPotGetTypeMap
        • Function Documentation
      • Function DP_DeepPotIsAParamNAll
        • Function Documentation
      • Function DP_DeepPotModelDeviCheckOK
        • Function Documentation
      • Function DP_DeepPotModelDeviCompute
        • Function Documentation
      • Function DP_DeepPotModelDeviCompute2
        • Function Documentation
      • Function DP_DeepPotModelDeviComputef
        • Function Documentation
      • Function DP_DeepPotModelDeviComputef2
        • Function Documentation
      • Function DP_DeepPotModelDeviComputeNList
        • Function Documentation
      • Function DP_DeepPotModelDeviComputeNList2
        • Function Documentation
      • Function DP_DeepPotModelDeviComputeNListf
        • Function Documentation
      • Function DP_DeepPotModelDeviComputeNListf2
        • Function Documentation
      • Function DP_DeepPotModelDeviGetCutoff
        • Function Documentation
      • Function DP_DeepPotModelDeviGetDimAParam
        • Function Documentation
      • Function DP_DeepPotModelDeviGetDimFParam
        • Function Documentation
      • Function DP_DeepPotModelDeviGetNumbTypes
        • Function Documentation
      • Function DP_DeepPotModelDeviGetNumbTypesSpin
        • Function Documentation
      • Function DP_DeepPotModelDeviIsAParamNAll
        • Function Documentation
      • Function DP_DeepTensorCheckOK
        • Function Documentation
      • Function DP_DeepTensorCompute
        • Function Documentation
      • Function DP_DeepTensorComputef
        • Function Documentation
      • Function DP_DeepTensorComputeNList
        • Function Documentation
      • Function DP_DeepTensorComputeNListf
        • Function Documentation
      • Function DP_DeepTensorComputeTensor
        • Function Documentation
      • Function DP_DeepTensorComputeTensorf
        • Function Documentation
      • Function DP_DeepTensorComputeTensorNList
        • Function Documentation
      • Function DP_DeepTensorComputeTensorNListf
        • Function Documentation
      • Function DP_DeepTensorGetCutoff
        • Function Documentation
      • Function DP_DeepTensorGetNumbSelTypes
        • Function Documentation
      • Function DP_DeepTensorGetNumbTypes
        • Function Documentation
      • Function DP_DeepTensorGetOutputDim
        • Function Documentation
      • Function DP_DeepTensorGetSelTypes
        • Function Documentation
      • Function DP_DeepTensorGetTypeMap
        • Function Documentation
      • Function DP_DeleteChar
        • Function Documentation
      • Function DP_DeleteDeepPot
        • Function Documentation
      • Function DP_DeleteDeepPotModelDevi
        • Function Documentation
      • Function DP_DeleteDeepTensor
        • Function Documentation
      • Function DP_DeleteDipoleChargeModifier
        • Function Documentation
      • Function DP_DeleteNlist
        • Function Documentation
      • Function DP_DipoleChargeModifierCheckOK
        • Function Documentation
      • Function DP_DipoleChargeModifierComputeNList
        • Function Documentation
      • Function DP_DipoleChargeModifierComputeNListf
        • Function Documentation
      • Function DP_DipoleChargeModifierGetCutoff
        • Function Documentation
      • Function DP_DipoleChargeModifierGetNumbSelTypes
        • Function Documentation
      • Function DP_DipoleChargeModifierGetNumbTypes
        • Function Documentation
      • Function DP_DipoleChargeModifierGetSelTypes
        • Function Documentation
      • Function DP_NewDeepPot
        • Function Documentation
      • Function DP_NewDeepPotModelDevi
        • Function Documentation
      • Function DP_NewDeepPotModelDeviWithParam
        • Function Documentation
      • Function DP_NewDeepPotWithParam
        • Function Documentation
      • Function DP_NewDeepPotWithParam2
        • Function Documentation
      • Function DP_NewDeepTensor
        • Function Documentation
      • Function DP_NewDeepTensorWithParam
        • Function Documentation
      • Function DP_NewDipoleChargeModifier
        • Function Documentation
      • Function DP_NewDipoleChargeModifierWithParam
        • Function Documentation
      • Function DP_NewNlist
        • Function Documentation
      • Function DP_NlistCheckOK
        • Function Documentation
      • Function DP_PrintSummary
        • Function Documentation
      • Function DP_ReadFileToChar
        • Function Documentation
      • Function DP_ReadFileToChar2
        • Function Documentation
      • Function DP_SelectByType
        • Function Documentation
      • Function DP_SelectMapInt
        • Function Documentation
    • Defines
      • Define DP_CHECK_OK
        • Define Documentation
      • Define DP_NEW_OK
        • Define Documentation
      • Define DP_REQUIRES_OK
        • Define Documentation
    • Typedefs
      • Typedef DP_DeepPot
        • Typedef Documentation
      • Typedef DP_DeepPotModelDevi
        • Typedef Documentation
      • Typedef DP_DeepTensor
        • Typedef Documentation
      • Typedef DP_DipoleChargeModifier
        • Typedef Documentation
      • Typedef DP_Nlist
        • Typedef Documentation
• Core API
  • Class Hierarchy
  • File Hierarchy
  • Full API
    • Namespaces
      • Namespace deepmd
        • Classes
        • Functions
        • Variables
    • Classes and Structs
      • Struct deepmd_exception
        • Inheritance Relationships
        • Struct Documentation
      • Struct deepmd_exception_oom
        • Inheritance Relationships
        • Struct Documentation
      • Template Struct EwaldParameters
        • Struct Documentation
      • Struct InputNlist
        • Struct Documentation
      • Template Struct Region
        • Struct Documentation
      • Template Struct DescrptSeRGPUExecuteFunctor
        • Struct Documentation
      • Template Struct GeluGPUExecuteFunctor
        • Struct Documentation
      • Template Struct GeluGradGPUExecuteFunctor
        • Struct Documentation
      • Template Struct GeluGradGradGPUExecuteFunctor
        • Struct Documentation
      • Template Struct ProdForceSeAGPUExecuteFunctor
        • Struct Documentation
      • Template Struct ProdForceSeRGPUExecuteFunctor
        • Struct Documentation
      • Template Struct ProdVirialSeAGPUExecuteFunctor
        • Struct Documentation
      • Template Struct ProdVirialSeRGPUExecuteFunctor
        • Struct Documentation
      • Template Struct TabulateCheckerGPUExecuteFunctor
        • Struct Documentation
      • Template Struct TabulateFusionGPUExecuteFunctor
        • Struct Documentation
      • Template Struct TabulateFusionGradGPUExecuteFunctor
        • Struct Documentation
      • Template Class SimulationRegion
        • Class Documentation
    • Unions
      • Union U_Flt64_Int64
        • Union Documentation
    • Functions
      • Template Function add_flt_nvnmd
        • Function Documentation
      • Function build_nlist(std::vector<std::vector<int>>&, std::vector<std::vector<int>>&, const std::vector<double>&, const int&, const double&, const double&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const SimulationRegion<double>&, const std::vector<int>&)
        • Function Documentation
      • Function build_nlist(std::vector<std::vector<int>>&, std::vector<std::vector<int>>&, const std::vector<double>&, const double&, const double&, const std::vector<int>&, const SimulationRegion<double>&)
        • Function Documentation
      • Function build_nlist(std::vector<std::vector<int>>&, std::vector<std::vector<int>>&, const std::vector<double>&, const std::vector<int>&, const std::vector<int>&, const double&, const double&, const std::vector<int>&, const SimulationRegion<double>&)
        • Function Documentation
      • Function build_nlist(std::vector<std::vector<int>>&, std::vector<std::vector<int>>&, const std::vector<double>&, const double&, const double&, const SimulationRegion<double> *)
        • Function Documentation
      • Function compute_descriptor(std::vector<double>&, std::vector<double>&, std::vector<double>&, const std::vector<double>&, const int&, const std::vector<int>&, const SimulationRegion<double>&, const bool&, const int&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const int, const int, const int, const int)
        • Function Documentation
      • Function compute_descriptor(std::vector<double>&, std::vector<double>&, std::vector<double>&, std::vector<double>&, std::vector<double>&, std::vector<double>&, std::vector<double>&, const std::vector<double>&, const int&, const std::vector<int>&, const SimulationRegion<double>&, const bool&, const int&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const std::vector<int>&, const int, const int, const int, const int)
        • Function Documentation
      • Function compute_descriptor_se_a_ef_para
        • Function Documentation
      • Function compute_descriptor_se_a_ef_vert
        • Function Documentation
      • Function compute_descriptor_se_a_extf
        • Function Documentation
      • Function compute_dRdT
        • Function Documentation
      • Function compute_dRdT_1
        • Function Documentation
      • Function compute_dRdT_2
        • Function Documentation
      • Function copy_coord
        • Function Documentation
      • Template Function deepmd::build_nlist_cpu
        • Function Documentation
      • Template Function deepmd::build_nlist_gpu
        • Function Documentation
      • Template Function deepmd::compute_cell_info
        • Function Documentation
      • Function deepmd::convert_nlist
        • Function Documentation
      • Function deepmd::convert_nlist_gpu_device
        • Function Documentation
      • Template Function deepmd::convert_to_inter_cpu
        • Function Documentation
      • Template Function deepmd::convert_to_inter_gpu
        • Function Documentation
      • Template Function deepmd::convert_to_phys_cpu
        • Function Documentation
      • Template Function deepmd::convert_to_phys_gpu
        • Function Documentation
      • Template Function deepmd::copy_coord_cpu
        • Function Documentation
      • Template Function deepmd::copy_coord_gpu
        • Function Documentation
      • Function deepmd::cos_switch(const double&, const double&, const double&)
        • Function Documentation
      • Function deepmd::cos_switch(double&, double&, const double&, const double&, const double&)
        • Function Documentation
      • Template Function deepmd::cprod
        • Function Documentation
      • Function deepmd::cum_sum
        • Function Documentation
      • Template Function deepmd::delete_device_memory
        • Function Documentation
      • Template Function deepmd::dot1
        • Function Documentation
      • Template Function deepmd::dot2
        • Function Documentation
      • Template Function deepmd::dot3
        • Function Documentation
      • Template Function deepmd::dot4
        • Function Documentation
      • Template Function deepmd::dotmv3
        • Function Documentation
      • Function deepmd::DPGetDeviceCount
        • Function Documentation
      • Function deepmd::dprc_pairwise_map_cpu
        • Function Documentation
      • Function deepmd::DPSetDevice
        • Function Documentation
      • Template Function deepmd::env_mat_a_cpu
        • Function Documentation
      • Template Function deepmd::env_mat_a_nvnmd_quantize_cpu
        • Function Documentation
      • Function deepmd::env_mat_nbor_update
        • Function Documentation
      • Template Function deepmd::env_mat_r_cpu
        • Function Documentation
      • Template Function deepmd::ewald_recp
        • Function Documentation
      • Function deepmd::filter_ftype_gpu
        • Function Documentation
      • Template Function deepmd::format_nbor_list_gpu
        • Function Documentation
      • Template Function deepmd::format_nlist_cpu
        • Function Documentation
      • Function deepmd::free_nlist_gpu_device
        • Function Documentation
      • Template Function deepmd::gelu_cpu
        • Function Documentation
      • Template Function deepmd::gelu_gpu
        • Function Documentation
      • Template Function deepmd::gelu_grad_cpu
        • Function Documentation
      • Template Function deepmd::gelu_grad_gpu
        • Function Documentation
      • Template Function deepmd::gelu_grad_grad_cpu
        • Function Documentation
      • Template Function deepmd::gelu_grad_grad_gpu
        • Function Documentation
      • Function deepmd::group_atoms_cpu
        • Function Documentation
      • Template Function deepmd::init_region_cpu
        • Function Documentation
      • Template Function deepmd::invsqrt
        • Function Documentation
      • Specialized Template Function deepmd::invsqrt< double >
        • Function Documentation
      • Specialized Template Function deepmd::invsqrt< float >
        • Function Documentation
      • Template Function deepmd::malloc_device_memory(FPTYPE *&, const std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::malloc_device_memory(FPTYPE *&, const int)
        • Function Documentation
      • Template Function deepmd::malloc_device_memory(FPTYPE *&, std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const FPTYPE *, const int)
        • Function Documentation
      • Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::map_aparam_cpu
        • Function Documentation
      • Function deepmd::max_numneigh
        • Function Documentation
      • Template Function deepmd::memcpy_device_to_host(const FPTYPE *, std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::memcpy_device_to_host(const FPTYPE *, FPTYPE *, const int)
        • Function Documentation
      • Template Function deepmd::memcpy_host_to_device(FPTYPE *, const std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::memcpy_host_to_device(FPTYPE *, const FPTYPE *, const int)
        • Function Documentation
      • Template Function deepmd::memcpy_host_to_device(FPTYPE *, std::vector<FPTYPE>&)
        • Function Documentation
      • Template Function deepmd::memset_device_memory
        • Function Documentation
      • Template Function deepmd::neighbor_stat_gpu
        • Function Documentation
      • Template Function deepmd::normalize_coord_cpu
        • Function Documentation
      • Template Function deepmd::normalize_coord_gpu
        • Function Documentation
      • Template Function deepmd::pair_tab_cpu
        • Function Documentation
      • Template Function deepmd::prod_env_mat_a_cpu
        • Function Documentation
      • Template Function deepmd::prod_env_mat_a_gpu
        • Function Documentation
      • Template Function deepmd::prod_env_mat_a_nvnmd_quantize_cpu
        • Function Documentation
      • Template Function deepmd::prod_env_mat_r_cpu
        • Function Documentation
      • Template Function deepmd::prod_env_mat_r_gpu
        • Function Documentation
      • Template Function deepmd::prod_force_a_cpu(FPTYPE *, const FPTYPE *, const FPTYPE *, const int *, const int, const int, const int, const int)
        • Function Documentation
      • Template Function deepmd::prod_force_a_cpu(FPTYPE *, const FPTYPE *, const FPTYPE *, const int *, const int, const int, const int, const int, const int, const int)
        • Function Documentation
      • Template Function deepmd::prod_force_a_gpu
        • Function Documentation
      • Template Function deepmd::prod_force_grad_a_cpu
        • Function Documentation
      • Template Function deepmd::prod_force_grad_a_gpu
        • Function Documentation
      • Template Function deepmd::prod_force_grad_r_cpu
        • Function Documentation
      • Template Function deepmd::prod_force_grad_r_gpu
        • Function Documentation
      • Template Function deepmd::prod_force_r_cpu
        • Function Documentation
      • Template Function deepmd::prod_force_r_gpu
        • Function Documentation
      • Template Function deepmd::prod_virial_a_cpu
        • Function Documentation
      • Template Function deepmd::prod_virial_a_gpu
        • Function Documentation
      • Template Function deepmd::prod_virial_grad_a_cpu
        • Function Documentation
      • Template Function deepmd::prod_virial_grad_a_gpu
        • Function Documentation
      • Template Function deepmd::prod_virial_grad_r_cpu
        • Function Documentation
      • Template Function deepmd::prod_virial_grad_r_gpu
        • Function Documentation
      • Template Function deepmd::prod_virial_r_cpu
        • Function Documentation
      • Template Function deepmd::prod_virial_r_gpu
        • Function Documentation
      • Template Function deepmd::soft_min_switch_cpu
        • Function Documentation
      • Template Function deepmd::soft_min_switch_force_cpu
        • Function Documentation
      • Template Function deepmd::soft_min_switch_force_grad_cpu
        • Function Documentation
      • Template Function deepmd::soft_min_switch_virial_cpu
        • Function Documentation
      • Template Function deepmd::soft_min_switch_virial_grad_cpu
        • Function Documentation
      • Function deepmd::spline3_switch
        • Function Documentation
      • Template Function deepmd::spline5_switch
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_grad_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_grad_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_a_grad_grad_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_grad_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_grad_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_r_grad_grad_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_grad_gpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_grad_grad_cpu
        • Function Documentation
      • Template Function deepmd::tabulate_fusion_se_t_grad_grad_gpu
        • Function Documentation
      • Template Function deepmd::test_encoding_decoding_nbor_info_gpu
        • Function Documentation
      • Function deepmd::use_nei_info_cpu
        • Function Documentation
      • Function deepmd::use_nei_info_gpu
        • Function Documentation
      • Function deepmd::use_nlist_map
        • Function Documentation
      • Template Function deepmd::volume_cpu
        • Function Documentation
      • Template Function deepmd::volume_gpu
        • Function Documentation
      • Template Function dotmul_flt_nvnmd
        • Function Documentation
      • Function DPAssert(cudaError_t, const char *, int, bool)
        • Function Documentation
      • Function DPAssert(hipError_t, const char *, int, bool)
        • Function Documentation
      • Function env_mat_a
        • Function Documentation
      • Function env_mat_r
        • Function Documentation
      • Template Function find_max_expo(int64_t&, T *, int64_t)
        • Function Documentation
      • Template Function find_max_expo(int64_t&, T *, int64_t, int64_t)
        • Function Documentation
      • Template Function format_nlist_i_cpu
        • Function Documentation
      • Function format_nlist_i_fill_a
        • Function Documentation
      • Template Function mul_flt_nvnmd
        • Function Documentation
      • Function nborAssert(cudaError_t, const char *, int, bool)
        • Function Documentation
      • Function nborAssert(hipError_t, const char *, int, bool)
        • Function Documentation
      • Function omp_get_num_threads
        • Function Documentation
      • Function omp_get_thread_num
        • Function Documentation
      • Template Function split_flt
        • Function Documentation
    • Variables
      • Variable deepmd::ElectrostaticConvertion
        • Variable Documentation
    • Defines
      • Define DPErrcheck
        • Define Documentation
      • Define DPErrcheck
        • Define Documentation
      • Define FLT_MASK
        • Define Documentation
      • Define GPU_MAX_NBOR_SIZE
        • Define Documentation
      • Define GPU_MAX_NBOR_SIZE
        • Define Documentation
      • Define gpuDeviceSynchronize
        • Define Documentation
      • Define gpuDeviceSynchronize
        • Define Documentation
      • Define gpuGetLastError
        • Define Documentation
      • Define gpuGetLastError
        • Define Documentation
      • Define gpuMemcpy
        • Define Documentation
      • Define gpuMemcpy
        • Define Documentation
      • Define gpuMemcpyDeviceToDevice
        • Define Documentation
      • Define gpuMemcpyDeviceToDevice
        • Define Documentation
      • Define gpuMemcpyDeviceToHost
        • Define Documentation
      • Define gpuMemcpyDeviceToHost
        • Define Documentation
      • Define gpuMemcpyHostToDevice
        • Define Documentation
      • Define gpuMemcpyHostToDevice
        • Define Documentation
      • Define gpuMemset
        • Define Documentation
      • Define gpuMemset
        • Define Documentation
      • Define MOASPNDIM
        • Define Documentation
      • Define NBIT_CUTF
        • Define Documentation
      • Define NBIT_FLTF
        • Define Documentation
      • Define nborErrcheck
        • Define Documentation
      • Define nborErrcheck
        • Define Documentation
      • Define SQRT_2_PI
        • Define Documentation
      • Define TPB
        • Define Documentation
    • Typedefs
      • Typedef int_64
        • Typedef Documentation
      • Typedef uint_64
        • Typedef Documentation

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