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DeePMD-kit  documentation - Home DeePMD-kit  documentation - Home

Getting Started

  • Getting Started
    • 1. Easy install
    • 2. DeePMD-kit Quick Start Tutorial

Advanced

  • 1. Backend
  • 2. Installation
    • 2.1. Easy install
    • 2.2. Install from source code
    • 2.3. Install from pre-compiled C library , JAX
    • 2.4. Install LAMMPS
    • 2.5. Install i-PI
    • 2.6. Install GROMACS with DeePMD-kit
    • 2.7. Building conda packages
    • 2.8. Install Node.js interface
    • 2.9. Easy install the latest development version
  • 3. Data
    • 3.1. System
    • 3.2. Formats of a system
    • 3.3. Prepare data with dpdata
  • 4. Model
    • 4.1. Overall
    • 4.2. Descriptor "se_e2_a"
    • 4.3. Descriptor "se_e2_r"
    • 4.4. Descriptor "se_e3"
    • 4.5. Descriptor "se_atten"
    • 4.6. Descriptor DPA-2
    • 4.7. Descriptor "hybrid"
    • 4.8. Determine sel
    • 4.9. Fit energy
    • 4.10. Fit spin energy
    • 4.11. Fit tensor like Dipole and Polarizability
    • 4.12. Fit electronic density of states (DOS)
    • 4.13. Type embedding approach
    • 4.14. Descriptor "se_a_mask"
    • 4.15. Descriptor "se_e3_tebd"
    • 4.16. Deep potential long-range (DPLR)
    • 4.17. Deep Potential - Range Correction (DPRc)
    • 4.18. Linear model
    • 4.19. Interpolation or combination with a pairwise potential
    • 4.20. Change the model output bias for trained model
    • 4.21. Floating-point precision of the model
  • 5. Training
    • 5.1. Train a model
    • 5.2. Advanced options
    • 5.3. Training Parameters
    • 5.4. Parallel training
    • 5.5. Multi-task training
    • 5.6. TensorBoard Usage
    • 5.7. Known limitations of using GPUs
    • 5.8. Finetune the pre-trained model
  • 6. Freeze and Compress
    • 6.1. Freeze a model
    • 6.2. Compress a model
  • 7. Test
    • 7.1. Test a model
    • 7.2. Calculate Model Deviation
  • 8. Inference
    • 8.1. Python interface
    • 8.2. C/C++ interface
    • 8.3. Node.js interface
  • 9. Command line interface
  • 10. Integrate with third-party packages
    • 10.1. Use deep potential with dpdata
    • 10.2. Use deep potential with ASE
    • 10.3. Run MD with LAMMPS
    • 10.4. Run path-integral MD with i-PI
    • 10.5. Running MD with GROMACS
    • 10.6. Interfaces out of DeePMD-kit
  • 11. Use NVNMD
  • 12. Runtime environment variables
  • 13. FAQs
    • 13.1. How to tune Fitting/embedding-net size ?
    • 13.2. How to control the parallelism of a job?
    • 13.3. Do we need to set rcut < half boxsize?
    • 13.4. How to set sel?
    • 13.5. Installation
    • 13.6. The temperature undulates violently during the early stages of MD
    • 13.7. MD: cannot run LAMMPS after installing a new version of DeePMD-kit
    • 13.8. Model compatibility
    • 13.9. Why does a model have low precision?

Tutorial

  • Tutorials
  • Publications

Developer Guide

  • Find DeePMD-kit C/C++ library from CMake
  • Create a model in TensorFlow
  • Create a model in other backends
  • Atom Type Embedding
  • Coding Conventions
  • CI/CD
  • Python API
  • OP API
  • C++ API
    • Namespace tensorflow
    • Struct NeighborListData
    • Class AtomMap
    • Class DeepBaseModelBackend
    • Class DeepPot
    • Class DeepPotJAX
    • Class DeepPotPT
    • Class DeepSpin
    • Class DeepSpinModelDevi
    • Class DeepSpinTF
    • Class DeepTensorBase
    • Class DipoleChargeModifier
    • Class DipoleChargeModifierTF
    • Function deepmd::convert_pbtxt_to_pb
    • Function deepmd::get_env_nthreads
    • Function deepmd::model_compatable
    • Function deepmd::print_summary
    • Template Function deepmd::select_by_type
    • 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&)
    • Template Function deepmd::select_map_inv(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&)
    • Template Function deepmd::select_real_atoms_coord
    • Template Function deepmd::session_get_scalar
    • 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)
    • Template Function deepmd::session_input_tensors_mixed_type
    • Typedef deepmd::STRINGTYPE
  • C API
    • Namespace deepmd::hpp
    • Struct InputNlist
    • Struct DP_DeepBaseModelDevi
    • Struct DP_DeepPotModelDevi
    • Struct DP_DeepSpinModelDevi
    • Struct DP_DipoleChargeModifier
    • Class DeepBaseModel
    • Class DeepPot
    • Class DeepSpin
    • Class DeepTensor
    • Specialized Template Function _DP_DeepPotCompute< double >
    • Template Function _DP_DeepPotComputeMixedType
    • Specialized Template Function _DP_DeepPotComputeMixedType< float >
    • Specialized Template Function _DP_DeepPotComputeNList< double >
    • Template Function _DP_DeepPotModelDeviCompute
    • Specialized Template Function _DP_DeepPotModelDeviCompute< float >
    • Specialized Template Function _DP_DeepPotModelDeviComputeNList< double >
    • Template Function _DP_DeepSpinCompute
    • Specialized Template Function _DP_DeepSpinCompute< float >
    • Specialized Template Function _DP_DeepSpinComputeNList< double >
    • Template Function _DP_DeepSpinModelDeviCompute
    • Specialized Template Function _DP_DeepSpinModelDeviCompute< float >
    • Specialized Template Function _DP_DeepSpinModelDeviComputeNList< double >
    • Template Function _DP_DeepTensorCompute
    • Specialized Template Function _DP_DeepTensorCompute< float >
    • Specialized Template Function _DP_DeepTensorComputeNList< double >
    • Template Function _DP_DeepTensorComputeTensor
    • Specialized Template Function _DP_DeepTensorComputeTensor< float >
    • Specialized Template Function _DP_DeepTensorComputeTensorNList< double >
    • Template Function _DP_DipoleChargeModifierComputeNList
    • Specialized Template Function _DP_DipoleChargeModifierComputeNList< float >
    • Function _DP_Get_Energy_Pointer(double&, const int)
    • Function deepmd::hpp::convert_pbtxt_to_pb
    • Template Function deepmd::hpp::select_by_type
    • Function DP_ConvertPbtxtToPb
    • Function DP_DeepBaseModelDeviCheckOK
    • Function DP_DeepBaseModelDeviGetDimAParam
    • Function DP_DeepBaseModelDeviGetNumbTypes
    • Function DP_DeepBaseModelDeviIsAParamNAll
    • Function DP_DeepBaseModelGetDimAParam
    • Function DP_DeepBaseModelGetNumbTypes
    • Function DP_DeepBaseModelGetTypeMap
    • Function DP_DeepPotCheckOK
    • Function DP_DeepPotCompute2
    • Function DP_DeepPotComputef2
    • Function DP_DeepPotComputeMixedTypef
    • Function DP_DeepPotComputeNList2
    • Function DP_DeepPotComputeNListf2
    • Function DP_DeepPotGetDimAParam
    • Function DP_DeepPotGetNumbTypes
    • Function DP_DeepPotGetTypeMap
    • Function DP_DeepPotModelDeviCheckOK
    • Function DP_DeepPotModelDeviCompute2
    • Function DP_DeepPotModelDeviComputef2
    • Function DP_DeepPotModelDeviComputeNList2
    • Function DP_DeepPotModelDeviComputeNListf2
    • Function DP_DeepPotModelDeviGetDimAParam
    • Function DP_DeepPotModelDeviGetNumbTypes
    • Function DP_DeepPotModelDeviIsAParamNAll
    • Function DP_DeepSpinCompute2
    • Function DP_DeepSpinComputeNList2
    • Function DP_DeepSpinGetCutoff
    • Function DP_DeepSpinGetDimFParam
    • Function DP_DeepSpinGetNumbTypesSpin
    • Function DP_DeepSpinIsAParamNAll
    • Function DP_DeepSpinModelDeviCompute2
    • Function DP_DeepSpinModelDeviComputeNList2
    • Function DP_DeepSpinModelDeviGetCutoff
    • Function DP_DeepSpinModelDeviGetDimFParam
    • Function DP_DeepSpinModelDeviGetNumbTypesSpin
    • Function DP_DeepTensorCheckOK
    • Function DP_DeepTensorComputef
    • Function DP_DeepTensorComputeNListf
    • Function DP_DeepTensorComputeTensorf
    • Function DP_DeepTensorComputeTensorNListf
    • Function DP_DeepTensorGetNumbSelTypes
    • Function DP_DeepTensorGetOutputDim
    • Function DP_DeepTensorGetTypeMap
    • Function DP_DeleteDeepBaseModel
    • Function DP_DeleteDeepPot
    • Function DP_DeleteDeepSpin
    • Function DP_DeleteDeepTensor
    • Function DP_DeleteNlist
    • Function DP_DipoleChargeModifierComputeNList
    • Function DP_DipoleChargeModifierGetCutoff
    • Function DP_DipoleChargeModifierGetNumbTypes
    • Function DP_NewDeepPot
    • Function DP_NewDeepPotModelDeviWithParam
    • Function DP_NewDeepPotWithParam2
    • Function DP_NewDeepSpinModelDevi
    • Function DP_NewDeepSpinWithParam2
    • Function DP_NewDeepTensorWithParam
    • Function DP_NewDipoleChargeModifierWithParam
    • Function DP_NewNlist_comm
    • Function DP_NlistSetMapping
    • Function DP_PrintSummary
    • Function DP_ReadFileToChar2
    • Function DP_SelectMapInt
    • Define DP_CHECK_OK
    • Define DP_REQUIRES_OK
    • Typedef DP_DeepBaseModelDevi
    • Typedef DP_DeepPotModelDevi
    • Typedef DP_DeepSpinModelDevi
    • Typedef DP_DipoleChargeModifier
  • Core API
    • Struct deepmd_exception_oom
    • Struct InputNlist
    • Template Struct DescrptSeRGPUExecuteFunctor
    • Template Struct GeluGradGPUExecuteFunctor
    • Template Struct ProdForceSeAGPUExecuteFunctor
    • Template Struct ProdVirialSeAGPUExecuteFunctor
    • Template Struct TabulateCheckerGPUExecuteFunctor
    • Template Struct TabulateFusionGradGPUExecuteFunctor
    • 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 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 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 compute_descriptor_se_a_ef_para
    • Function compute_descriptor_se_a_extf
    • Function compute_dRdT_1
    • Function copy_coord
    • Template Function deepmd::build_nlist_gpu
    • Function deepmd::convert_nlist
    • Template Function deepmd::convert_to_inter_cpu
    • Template Function deepmd::convert_to_phys_cpu
    • Template Function deepmd::copy_coord_cpu
    • Function deepmd::cos_switch(const double&, const double&, const double&)
    • Template Function deepmd::cprod
    • Template Function deepmd::delete_device_memory
    • Template Function deepmd::dot2
    • Template Function deepmd::dot4
    • Function deepmd::DPGetDeviceCount
    • Function deepmd::DPSetDevice
    • Template Function deepmd::env_mat_a_nvnmd_quantize_cpu
    • Template Function deepmd::env_mat_r_cpu
    • Function deepmd::filter_ftype_gpu
    • Template Function deepmd::format_nlist_cpu
    • Template Function deepmd::gelu_cpu
    • Template Function deepmd::gelu_grad_cpu
    • Template Function deepmd::gelu_grad_grad_cpu
    • Function deepmd::group_atoms_cpu
    • Template Function deepmd::invsqrt
    • Specialized Template Function deepmd::invsqrt< float >
    • Template Function deepmd::malloc_device_memory(FPTYPE *&, const int)
    • Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const std::vector<FPTYPE>&)
    • Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, std::vector<FPTYPE>&)
    • Function deepmd::max_numneigh
    • Template Function deepmd::memcpy_device_to_host(const FPTYPE *, FPTYPE *, const int)
    • Template Function deepmd::memcpy_host_to_device(FPTYPE *, const FPTYPE *, const int)
    • Template Function deepmd::memset_device_memory
    • Template Function deepmd::normalize_coord_cpu
    • Template Function deepmd::pair_tab_cpu
    • Template Function deepmd::prod_env_mat_a_gpu
    • Template Function deepmd::prod_env_mat_r_cpu
    • Template Function deepmd::prod_force_a_cpu(FPTYPE *, const FPTYPE *, const FPTYPE *, const int *, const int, const int, const int, const int)
    • Template Function deepmd::prod_force_a_gpu
    • Template Function deepmd::prod_force_grad_a_gpu
    • Template Function deepmd::prod_force_grad_r_gpu
    • Template Function deepmd::prod_force_r_gpu
    • Template Function deepmd::prod_virial_a_gpu
    • Template Function deepmd::prod_virial_grad_a_gpu
    • Template Function deepmd::prod_virial_grad_r_gpu
    • Template Function deepmd::prod_virial_r_gpu
    • Template Function deepmd::soft_min_switch_force_cpu
    • Template Function deepmd::soft_min_switch_virial_cpu
    • Function deepmd::spline3_switch
    • Template Function deepmd::tabulate_fusion_se_a_cpu
    • Template Function deepmd::tabulate_fusion_se_a_grad_cpu
    • Template Function deepmd::tabulate_fusion_se_a_grad_grad_cpu
    • Template Function deepmd::tabulate_fusion_se_r_cpu
    • Template Function deepmd::tabulate_fusion_se_r_grad_cpu
    • Template Function deepmd::tabulate_fusion_se_r_grad_grad_cpu
    • Template Function deepmd::tabulate_fusion_se_t_cpu
    • Template Function deepmd::tabulate_fusion_se_t_grad_cpu
    • Template Function deepmd::tabulate_fusion_se_t_grad_grad_cpu
    • Template Function deepmd::test_encoding_decoding_nbor_info_gpu
    • Function deepmd::use_nei_info_gpu
    • Template Function deepmd::volume_cpu
    • Template Function dotmul_flt_nvnmd
    • Function DPAssert(hipError_t, const char *, int, bool)
    • Function env_mat_r
    • Template Function find_max_expo(int64_t&, T *, int64_t, int64_t)
    • Function format_nlist_i_fill_a
    • Function nborAssert(cudaError_t, const char *, int, bool)
    • Function omp_get_num_threads
    • Template Function split_flt
    • Define DPErrcheck
    • Define GPU_MAX_NBOR_SIZE
    • Define gpuDeviceSynchronize
    • Define gpuGetLastError
    • Define gpuMemcpy
    • Define gpuMemcpyDeviceToDevice
    • Define gpuMemcpyDeviceToHost
    • Define gpuMemcpyHostToDevice
    • Define gpuMemset
    • Define MOASPNDIM
    • Define NBIT_FLTF
    • Define nborErrcheck
    • Define TPB
    • Typedef uint_64

Project Details

  • License
  • Authors and Credits
  • Logo
  • .rst

File prod_env_mat.h

Contents

  • Definition (source/lib/include/prod_env_mat.h)
    • Includes
    • Namespaces
    • Functions

    File prod_env_mat.h#

    ↰ Parent directory (source/lib/include)

    Contents

    • Definition (source/lib/include/prod_env_mat.h)

    • Includes

    • Namespaces

    • Functions

    Definition (source/lib/include/prod_env_mat.h)#

    • Program Listing for File prod_env_mat.h

    Includes#

    • device.h (File device.h)

    • neighbor_list.h (File neighbor_list.h)

    • vector

    Namespaces#

    • Namespace deepmd

    Functions#

    • Function deepmd::env_mat_nbor_update

    • Template Function deepmd::prod_env_mat_a_cpu

    • Template Function deepmd::prod_env_mat_a_gpu

    • Template Function deepmd::prod_env_mat_r_cpu

    • Template Function deepmd::prod_env_mat_r_gpu

    Contents
    • Definition (source/lib/include/prod_env_mat.h)
      • Includes
      • Namespaces
      • Functions

      By DeepModeling

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