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DeePMD-kit
v2.2.0.b0
Getting Started
Getting Started
Advanced
1. Installation
2. Data
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4. Training
5. Freeze and Compress
6. Test
7. Inference
8. Command line interface
9. Integrate with third-party packages
10. Use NVNMD
11. FAQs
Tutorial
Tutorials
Publications
Developer Guide
Find DeePMD-kit C/C++ library from CMake
Coding Conventions
Create a model
Atom Type Embedding
Python API
OP API
C++ API
C API
Class Hierarchy
File Hierarchy
Full API
Namespaces
Classes and Structs
Functions
Template Function _DP_DeepPotCompute
Specialized Template Function _DP_DeepPotCompute< double >
Specialized Template Function _DP_DeepPotCompute< float >
Template Function _DP_DeepPotComputeNList
Specialized Template Function _DP_DeepPotComputeNList< double >
Specialized Template Function _DP_DeepPotComputeNList< float >
Template Function _DP_DeepPotModelDeviComputeNList
Specialized Template Function _DP_DeepPotModelDeviComputeNList< double >
Specialized Template Function _DP_DeepPotModelDeviComputeNList< float >
Template Function _DP_DeepTensorCompute
Specialized Template Function _DP_DeepTensorCompute< double >
Specialized Template Function _DP_DeepTensorCompute< float >
Template Function _DP_DeepTensorComputeNList
Specialized Template Function _DP_DeepTensorComputeNList< double >
Specialized Template Function _DP_DeepTensorComputeNList< float >
Template Function _DP_DeepTensorComputeTensor
Specialized Template Function _DP_DeepTensorComputeTensor< double >
Specialized Template Function _DP_DeepTensorComputeTensor< float >
Template Function _DP_DeepTensorComputeTensorNList
Specialized Template Function _DP_DeepTensorComputeTensorNList< double >
Specialized Template Function _DP_DeepTensorComputeTensorNList< float >
Function deepmd::hpp::convert_nlist
Function deepmd::hpp::convert_pbtxt_to_pb
Function DP_ConvertPbtxtToPb
Function DP_DeepPotCompute
Function DP_DeepPotComputef
Function DP_DeepPotComputeNList
Function DP_DeepPotComputeNListf
Function DP_DeepPotGetCutoff
Function DP_DeepPotGetNumbTypes
Function DP_DeepPotGetTypeMap
Function DP_DeepPotModelDeviComputeNList
Function DP_DeepPotModelDeviComputeNListf
Function DP_DeepPotModelDeviGetCutoff
Function DP_DeepPotModelDeviGetNumbTypes
Function DP_DeepTensorCompute
Function DP_DeepTensorComputef
Function DP_DeepTensorComputeNList
Function DP_DeepTensorComputeNListf
Function DP_DeepTensorComputeTensor
Function DP_DeepTensorComputeTensorf
Function DP_DeepTensorComputeTensorNList
Function DP_DeepTensorComputeTensorNListf
Function DP_DeepTensorGetCutoff
Function DP_DeepTensorGetNumbSelTypes
Function DP_DeepTensorGetNumbTypes
Function DP_DeepTensorGetOutputDim
Function DP_DeepTensorGetSelTypes
Function DP_NewDeepPot
Function DP_NewDeepPotModelDevi
Function DP_NewDeepTensor
Function DP_NewNlist
Typedefs
Core API
Project Details
License
Authors and Credits
DeePMD-kit
C API
Template Function _DP_DeepTensorCompute
Edit on GitHub
Template Function _DP_DeepTensorCompute
Defined in
File deepmd.hpp
Function Documentation
template
<
typename
FPTYPE
>
inline
void
_DP_DeepTensorCompute
(
DP_DeepTensor
*
dt
,
const
int
natom
,
const
FPTYPE
*
coord
,
const
int
*
atype
,
const
FPTYPE
*
cell
,
FPTYPE
*
global_tensor
,
FPTYPE
*
force
,
FPTYPE
*
virial
,
FPTYPE
*
*
atomic_energy
,
FPTYPE
*
atomic_virial
,
int
*
size_at
)
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v: v2.2.0.b0
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