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Find DeePMD-kit C/C++ library from CMake
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Classes and Structs
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Functions
Template Function add_flt_nvnmd
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 double&, const double&, const std::vector<int>&, const SimulationRegion<double>&)
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 build_nlist(std::vector<std::vector<int>>&, std::vector<std::vector<int>>&, const std::vector<double>&, const double&, const double&, 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(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 compute_descriptor_se_a_ef_para
Function compute_descriptor_se_a_ef_vert
Function compute_descriptor_se_a_extf
Function compute_dRdT
Function compute_dRdT_1
Function compute_dRdT_2
Function copy_coord
Template Function deepmd::build_nlist_cpu
Template Function deepmd::build_nlist_gpu
Template Function deepmd::compute_cell_info
Function deepmd::convert_nlist
Function deepmd::convert_nlist_gpu_device
Template Function deepmd::convert_to_inter_cpu
Template Function deepmd::convert_to_inter_gpu
Template Function deepmd::convert_to_phys_cpu
Template Function deepmd::convert_to_phys_gpu
Template Function deepmd::copy_coord_cpu
Template Function deepmd::copy_coord_gpu
Function deepmd::cos_switch(const double&, const double&, const double&)
Function deepmd::cos_switch(double&, double&, const double&, const double&, const double&)
Template Function deepmd::cprod
Function deepmd::cum_sum
Template Function deepmd::delete_device_memory
Template Function deepmd::dot1
Template Function deepmd::dot2
Template Function deepmd::dot3
Template Function deepmd::dot4
Template Function deepmd::dotmv3
Function deepmd::DPGetDeviceCount
Function deepmd::dprc_pairwise_map_cpu
Function deepmd::DPSetDevice
Template Function deepmd::env_mat_a_cpu
Template Function deepmd::env_mat_a_nvnmd_quantize_cpu
Function deepmd::env_mat_nbor_update
Template Function deepmd::env_mat_r_cpu
Template Function deepmd::ewald_recp
Function deepmd::filter_ftype_gpu
Template Function deepmd::format_nbor_list_gpu
Template Function deepmd::format_nlist_cpu
Function deepmd::free_nlist_gpu_device
Template Function deepmd::gelu_cpu
Template Function deepmd::gelu_gpu
Template Function deepmd::gelu_grad_cpu
Template Function deepmd::gelu_grad_gpu
Template Function deepmd::gelu_grad_grad_cpu
Template Function deepmd::gelu_grad_grad_gpu
Function deepmd::group_atoms_cpu
Template Function deepmd::init_region_cpu
Template Function deepmd::invsqrt
Specialized Template Function deepmd::invsqrt< double >
Specialized Template Function deepmd::invsqrt< float >
Template Function deepmd::malloc_device_memory(FPTYPE *&, const std::vector<FPTYPE>&)
Template Function deepmd::malloc_device_memory(FPTYPE *&, const int)
Template Function deepmd::malloc_device_memory(FPTYPE *&, std::vector<FPTYPE>&)
Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const std::vector<FPTYPE>&)
Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const FPTYPE *, const int)
Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, std::vector<FPTYPE>&)
Template Function deepmd::map_aparam_cpu
Function deepmd::max_numneigh
Template Function deepmd::memcpy_device_to_host(const FPTYPE *, std::vector<FPTYPE>&)
Template Function deepmd::memcpy_device_to_host(const FPTYPE *, FPTYPE *, const int)
Template Function deepmd::memcpy_host_to_device(FPTYPE *, const std::vector<FPTYPE>&)
Template Function deepmd::memcpy_host_to_device(FPTYPE *, const FPTYPE *, const int)
Template Function deepmd::memcpy_host_to_device(FPTYPE *, std::vector<FPTYPE>&)
Template Function deepmd::memset_device_memory
Template Function deepmd::neighbor_stat_gpu
Template Function deepmd::normalize_coord_cpu
Template Function deepmd::normalize_coord_gpu
Template Function deepmd::pair_tab_cpu
Template Function deepmd::prod_env_mat_a_cpu
Template Function deepmd::prod_env_mat_a_gpu
Template Function deepmd::prod_env_mat_a_nvnmd_quantize_cpu
Template Function deepmd::prod_env_mat_r_cpu
Template Function deepmd::prod_env_mat_r_gpu
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_cpu(FPTYPE *, const FPTYPE *, const FPTYPE *, const int *, const int, const int, const int, const int, const int, const int)
Template Function deepmd::prod_force_a_gpu
Template Function deepmd::prod_force_grad_a_cpu
Template Function deepmd::prod_force_grad_a_gpu
Template Function deepmd::prod_force_grad_r_cpu
Template Function deepmd::prod_force_grad_r_gpu
Template Function deepmd::prod_force_r_cpu
Template Function deepmd::prod_force_r_gpu
Template Function deepmd::prod_virial_a_cpu
Template Function deepmd::prod_virial_a_gpu
Template Function deepmd::prod_virial_grad_a_cpu
Template Function deepmd::prod_virial_grad_a_gpu
Template Function deepmd::prod_virial_grad_r_cpu
Template Function deepmd::prod_virial_grad_r_gpu
Template Function deepmd::prod_virial_r_cpu
Template Function deepmd::prod_virial_r_gpu
Template Function deepmd::soft_min_switch_cpu
Template Function deepmd::soft_min_switch_force_cpu
Template Function deepmd::soft_min_switch_force_grad_cpu
Template Function deepmd::soft_min_switch_virial_cpu
Template Function deepmd::soft_min_switch_virial_grad_cpu
Function deepmd::spline3_switch
Template Function deepmd::spline5_switch
Template Function deepmd::tabulate_fusion_se_a_cpu
Template Function deepmd::tabulate_fusion_se_a_gpu
Template Function deepmd::tabulate_fusion_se_a_grad_cpu
Template Function deepmd::tabulate_fusion_se_a_grad_gpu
Template Function deepmd::tabulate_fusion_se_a_grad_grad_cpu
Template Function deepmd::tabulate_fusion_se_a_grad_grad_gpu
Template Function deepmd::tabulate_fusion_se_r_cpu
Template Function deepmd::tabulate_fusion_se_r_gpu
Template Function deepmd::tabulate_fusion_se_r_grad_cpu
Template Function deepmd::tabulate_fusion_se_r_grad_gpu
Template Function deepmd::tabulate_fusion_se_r_grad_grad_cpu
Template Function deepmd::tabulate_fusion_se_r_grad_grad_gpu
Template Function deepmd::tabulate_fusion_se_t_cpu
Template Function deepmd::tabulate_fusion_se_t_gpu
Template Function deepmd::tabulate_fusion_se_t_grad_cpu
Template Function deepmd::tabulate_fusion_se_t_grad_gpu
Template Function deepmd::tabulate_fusion_se_t_grad_grad_cpu
Template Function deepmd::tabulate_fusion_se_t_grad_grad_gpu
Template Function deepmd::test_encoding_decoding_nbor_info_gpu
Function deepmd::use_nei_info_cpu
Function deepmd::use_nei_info_gpu
Function deepmd::use_nlist_map
Template Function deepmd::volume_cpu
Template Function deepmd::volume_gpu
Template Function dotmul_flt_nvnmd
Function DPAssert(cudaError_t, const char *, int, bool)
Function DPAssert(hipError_t, const char *, int, bool)
Function env_mat_a
Function env_mat_r
Template Function find_max_expo(int64_t&, T *, int64_t)
Template Function find_max_expo(int64_t&, T *, int64_t, int64_t)
Template Function format_nlist_i_cpu
Function format_nlist_i_fill_a
Template Function mul_flt_nvnmd
Function nborAssert(cudaError_t, const char *, int, bool)
Function nborAssert(hipError_t, const char *, int, bool)
Function omp_get_num_threads
Function omp_get_thread_num
Template Function split_flt
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Core API
Function deepmd::DPGetDeviceCount
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Function deepmd::DPGetDeviceCount
Defined in
File gpu_cuda.h
Function Documentation
inline
void
deepmd
::
DPGetDeviceCount
(
int
&
gpu_num
)
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