Core API

Class Hierarchy

• Namespace deepmd

  • Struct deepmd_exception

  • Struct deepmd_exception_oom

  • Template Struct EwaldParameters

  • Struct InputNlist

  • Template Struct Region

• Template Struct DescrptSeRGPUExecuteFunctor

• Template Struct GeluGPUExecuteFunctor

• Template Struct GeluGradGPUExecuteFunctor

• Template Struct GeluGradGradGPUExecuteFunctor

• Template Struct ProdForceSeAGPUExecuteFunctor

• Template Struct ProdForceSeRGPUExecuteFunctor

• Template Struct ProdVirialSeAGPUExecuteFunctor

• Template Struct ProdVirialSeRGPUExecuteFunctor

• Template Struct TabulateCheckerGPUExecuteFunctor

• Template Struct TabulateFusionGPUExecuteFunctor

• Template Struct TabulateFusionGradGPUExecuteFunctor

• Template Class SimulationRegion

• Union U_Flt64_Int64

File Hierarchy

• Directory source

  • Directory lib

    • Directory include

      • File ComputeDescriptor.h

      • File coord.h

      • File device.h

      • File DeviceFunctor.h

      • File env_mat.h

      • File env_mat_nvnmd.h

      • File errors.h

      • File ewald.h

      • File fmt_nlist.h

      • File gelu.h

      • File gpu_cuda.h

      • File gpu_rocm.h

      • File map_aparam.h

      • File neighbor_list.h

      • File neighbor_stat.h

      • File pair_tab.h

      • File pairwise.h

      • File prod_env_mat.h

      • File prod_env_mat_nvnmd.h

      • File prod_force.h

      • File prod_force_grad.h

      • File prod_virial.h

      • File prod_virial_grad.h

      • File region.h

      • File SimulationRegion.h

      • File SimulationRegion_Impl.h

      • File soft_min_switch.h

      • File soft_min_switch_force.h

      • File soft_min_switch_force_grad.h

      • File soft_min_switch_virial.h

      • File soft_min_switch_virial_grad.h

      • File switcher.h

      • File tabulate.h

      • File utilities.h

Full API

Namespaces

• Namespace deepmd
  • Classes
  • Functions
  • Variables

Classes and Structs

• Struct deepmd_exception
  • Inheritance Relationships
    • Base Type
    • Derived Type
  • Struct Documentation
    • deepmd_exception
      • deepmd_exception::deepmd_exception()
      • deepmd_exception::deepmd_exception()

• Struct deepmd_exception_oom
  • Inheritance Relationships
    • Base Type
  • Struct Documentation
    • deepmd_exception_oom
      • deepmd_exception_oom::deepmd_exception_oom()
      • deepmd_exception_oom::deepmd_exception_oom()

• Template Struct EwaldParameters
  • Struct Documentation
    • EwaldParameters
      • EwaldParameters::rcut
      • EwaldParameters::beta
      • EwaldParameters::spacing

• Struct InputNlist
  • Struct Documentation
    • InputNlist
      • InputNlist::InputNlist()
      • InputNlist::InputNlist()
      • InputNlist::InputNlist()
      • InputNlist::~InputNlist()
      • InputNlist::set_mask()
      • InputNlist::set_mapping()
      • InputNlist::inum
      • InputNlist::ilist
      • InputNlist::numneigh
      • InputNlist::firstneigh
      • InputNlist::nswap
      • InputNlist::sendnum
      • InputNlist::recvnum
      • InputNlist::firstrecv
      • InputNlist::sendlist
      • InputNlist::sendproc
      • InputNlist::recvproc
      • InputNlist::world
      • InputNlist::mask
      • InputNlist::mapping

• Template Struct Region
  • Struct Documentation
    • Region
      • Region::Region()
      • Region::Region()
      • Region::~Region()
      • Region::boxt
      • Region::rec_boxt

• Template Struct DescrptSeRGPUExecuteFunctor
  • Struct Documentation
    • DescrptSeRGPUExecuteFunctor
      • DescrptSeRGPUExecuteFunctor::operator()()

• Template Struct GeluGPUExecuteFunctor
  • Struct Documentation
    • GeluGPUExecuteFunctor
      • GeluGPUExecuteFunctor::operator()()

• Template Struct GeluGradGPUExecuteFunctor
  • Struct Documentation
    • GeluGradGPUExecuteFunctor
      • GeluGradGPUExecuteFunctor::operator()()

• Template Struct GeluGradGradGPUExecuteFunctor
  • Struct Documentation
    • GeluGradGradGPUExecuteFunctor
      • GeluGradGradGPUExecuteFunctor::operator()()

• Template Struct ProdForceSeAGPUExecuteFunctor
  • Struct Documentation
    • ProdForceSeAGPUExecuteFunctor
      • ProdForceSeAGPUExecuteFunctor::operator()()

• Template Struct ProdForceSeRGPUExecuteFunctor
  • Struct Documentation
    • ProdForceSeRGPUExecuteFunctor
      • ProdForceSeRGPUExecuteFunctor::operator()()

• Template Struct ProdVirialSeAGPUExecuteFunctor
  • Struct Documentation
    • ProdVirialSeAGPUExecuteFunctor
      • ProdVirialSeAGPUExecuteFunctor::operator()()

• Template Struct ProdVirialSeRGPUExecuteFunctor
  • Struct Documentation
    • ProdVirialSeRGPUExecuteFunctor
      • ProdVirialSeRGPUExecuteFunctor::operator()()

• Template Struct TabulateCheckerGPUExecuteFunctor
  • Struct Documentation
    • TabulateCheckerGPUExecuteFunctor
      • TabulateCheckerGPUExecuteFunctor::operator()()

• Template Struct TabulateFusionGPUExecuteFunctor
  • Struct Documentation
    • TabulateFusionGPUExecuteFunctor
      • TabulateFusionGPUExecuteFunctor::operator()()

• Template Struct TabulateFusionGradGPUExecuteFunctor
  • Struct Documentation
    • TabulateFusionGradGPUExecuteFunctor
      • TabulateFusionGradGPUExecuteFunctor::operator()()

• Template Class SimulationRegion
  • Class Documentation
    • SimulationRegion
      • SimulationRegion::reinitBox()
      • SimulationRegion::affineTransform()
      • SimulationRegion::reinitOrigin()
      • SimulationRegion::reinitOrigin()
      • SimulationRegion::backup()
      • SimulationRegion::recover()
      • SimulationRegion::SimulationRegion()
      • SimulationRegion::~SimulationRegion()
      • SimulationRegion::getBoxTensor()
      • SimulationRegion::getBoxTensor()
      • SimulationRegion::getRecBoxTensor()
      • SimulationRegion::getRecBoxTensor()
      • SimulationRegion::getBoxOrigin()
      • SimulationRegion::getBoxOrigin()
      • SimulationRegion::getVolume()
      • SimulationRegion::toFaceDistance()
      • SimulationRegion::phys2Inter()
      • SimulationRegion::inter2Phys()
      • SimulationRegion::isPeriodic()
      • SimulationRegion::getShiftVec()
      • SimulationRegion::getShiftVec()
      • SimulationRegion::getShiftIndex()
      • SimulationRegion::getNullShiftIndex()
      • SimulationRegion::shiftCoord()
      • SimulationRegion::diffNearestNeighbor()
      • SimulationRegion::diffNearestNeighbor()
      • SimulationRegion::diffNearestNeighbor()
      • SimulationRegion::diffNearestNeighbor()
      • SimulationRegion::compactIndex()
      • SimulationRegion::getNumbShiftVec()
      • SimulationRegion::getShiftVecTotalSize()
      • SimulationRegion::computeShiftVec()
      • SimulationRegion::getInterShiftVec()
      • SimulationRegion::getInterShiftVec()
      • SimulationRegion::shift_vec
      • SimulationRegion::inter_shift_vec
      • SimulationRegion::index3to1()
      • SimulationRegion::SPACENDIM
      • SimulationRegion::DBOX_XX
      • SimulationRegion::DBOX_YY
      • SimulationRegion::DBOX_ZZ
      • SimulationRegion::NBOX_XX
      • SimulationRegion::NBOX_YY
      • SimulationRegion::NBOX_ZZ
      • SimulationRegion::shift_info_size
      • SimulationRegion::shift_vec_size

Unions

• Union U_Flt64_Int64
  • Union Documentation
    • U_Flt64_Int64
      • U_Flt64_Int64::nflt
      • U_Flt64_Int64::nint

Functions

• Template Function add_flt_nvnmd
  • Function Documentation
    • 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 Documentation
    • build_nlist()

• 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
    • build_nlist()

• 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
    • build_nlist()

• 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
    • build_nlist()

• 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
    • compute_descriptor()

• 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
    • compute_descriptor()

• Function compute_descriptor_se_a_ef_para
  • Function Documentation
    • compute_descriptor_se_a_ef_para()

• Function compute_descriptor_se_a_ef_vert
  • Function Documentation
    • compute_descriptor_se_a_ef_vert()

• Function compute_descriptor_se_a_extf
  • Function Documentation
    • compute_descriptor_se_a_extf()

• Function compute_dRdT
  • Function Documentation

• Function compute_dRdT_1
  • Function Documentation

• Function compute_dRdT_2
  • Function Documentation

• Function copy_coord
  • Function Documentation
    • copy_coord()

• Template Function deepmd::build_nlist_cpu
  • Function Documentation
    • build_nlist_cpu()

• Template Function deepmd::build_nlist_gpu
  • Function Documentation
    • build_nlist_gpu()

• Template Function deepmd::compute_cell_info
  • Function Documentation
    • compute_cell_info()

• Function deepmd::convert_nlist
  • Function Documentation
    • convert_nlist()

• Function deepmd::convert_nlist_gpu_device
  • Function Documentation
    • convert_nlist_gpu_device()

• Template Function deepmd::convert_to_inter_cpu
  • Function Documentation
    • convert_to_inter_cpu()

• Template Function deepmd::convert_to_inter_gpu
  • Function Documentation
    • convert_to_inter_gpu()

• Template Function deepmd::convert_to_phys_cpu
  • Function Documentation
    • convert_to_phys_cpu()

• Template Function deepmd::convert_to_phys_gpu
  • Function Documentation
    • convert_to_phys_gpu()

• Template Function deepmd::copy_coord_cpu
  • Function Documentation
    • copy_coord_cpu()

• Template Function deepmd::copy_coord_gpu
  • Function Documentation
    • copy_coord_gpu()

• Function deepmd::cos_switch(const double&, const double&, const double&)
  • Function Documentation
    • cos_switch()

• Function deepmd::cos_switch(double&, double&, const double&, const double&, const double&)
  • Function Documentation
    • cos_switch()

• Template Function deepmd::cprod
  • Function Documentation
    • cprod()

• Function deepmd::cum_sum
  • Function Documentation
    • cum_sum()

• Template Function deepmd::delete_device_memory
  • Function Documentation
    • delete_device_memory()

• Template Function deepmd::dot1
  • Function Documentation
    • dot1()

• Template Function deepmd::dot2
  • Function Documentation
    • dot2()

• Template Function deepmd::dot3
  • Function Documentation
    • dot3()

• Template Function deepmd::dot4
  • Function Documentation
    • dot4()

• Template Function deepmd::dotmv3
  • Function Documentation
    • dotmv3()

• Function deepmd::DPGetDeviceCount
  • Function Documentation
    • DPGetDeviceCount()

• Function deepmd::dprc_pairwise_map_cpu
  • Function Documentation
    • dprc_pairwise_map_cpu()

• Function deepmd::DPSetDevice
  • Function Documentation
    • DPSetDevice()

• Template Function deepmd::env_mat_a_cpu
  • Function Documentation
    • env_mat_a_cpu()

• Template Function deepmd::env_mat_a_nvnmd_quantize_cpu
  • Function Documentation
    • env_mat_a_nvnmd_quantize_cpu()

• Function deepmd::env_mat_nbor_update
  • Function Documentation
    • env_mat_nbor_update()

• Template Function deepmd::env_mat_r_cpu
  • Function Documentation
    • env_mat_r_cpu()

• Template Function deepmd::ewald_recp
  • Function Documentation
    • ewald_recp()

• Function deepmd::filter_ftype_gpu
  • Function Documentation
    • filter_ftype_gpu()

• Template Function deepmd::format_nbor_list_gpu
  • Function Documentation
    • format_nbor_list_gpu()

• Template Function deepmd::format_nlist_cpu
  • Function Documentation
    • format_nlist_cpu()

• Function deepmd::free_nlist_gpu_device
  • Function Documentation
    • free_nlist_gpu_device()

• Template Function deepmd::gelu_cpu
  • Function Documentation
    • gelu_cpu()

• Template Function deepmd::gelu_gpu
  • Function Documentation
    • gelu_gpu()

• Template Function deepmd::gelu_grad_cpu
  • Function Documentation
    • gelu_grad_cpu()

• Template Function deepmd::gelu_grad_gpu
  • Function Documentation
    • gelu_grad_gpu()

• Template Function deepmd::gelu_grad_grad_cpu
  • Function Documentation
    • gelu_grad_grad_cpu()

• Template Function deepmd::gelu_grad_grad_gpu
  • Function Documentation
    • gelu_grad_grad_gpu()

• Function deepmd::group_atoms_cpu
  • Function Documentation
    • group_atoms_cpu()

• Template Function deepmd::init_region_cpu
  • Function Documentation
    • init_region_cpu()

• Template Function deepmd::invsqrt
  • Function Documentation
    • invsqrt()

• Specialized Template Function deepmd::invsqrt< double >
  • Function Documentation
    • invsqrt()

• Specialized Template Function deepmd::invsqrt< float >
  • Function Documentation
    • invsqrt()

• Template Function deepmd::malloc_device_memory(FPTYPE *&, const std::vector<FPTYPE>&)
  • Function Documentation
    • malloc_device_memory()

• Template Function deepmd::malloc_device_memory(FPTYPE *&, const int)
  • Function Documentation
    • malloc_device_memory()

• Template Function deepmd::malloc_device_memory(FPTYPE *&, std::vector<FPTYPE>&)
  • Function Documentation
    • malloc_device_memory()

• Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const std::vector<FPTYPE>&)
  • Function Documentation
    • malloc_device_memory_sync()

• Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, const FPTYPE *, const int)
  • Function Documentation
    • malloc_device_memory_sync()

• Template Function deepmd::malloc_device_memory_sync(FPTYPE *&, std::vector<FPTYPE>&)
  • Function Documentation
    • malloc_device_memory_sync()

• Template Function deepmd::map_aparam_cpu
  • Function Documentation
    • map_aparam_cpu()

• Function deepmd::max_numneigh
  • Function Documentation
    • max_numneigh()

• Template Function deepmd::memcpy_device_to_host(const FPTYPE *, std::vector<FPTYPE>&)
  • Function Documentation
    • memcpy_device_to_host()

• Template Function deepmd::memcpy_device_to_host(const FPTYPE *, FPTYPE *, const int)
  • Function Documentation
    • memcpy_device_to_host()

• Template Function deepmd::memcpy_host_to_device(FPTYPE *, const std::vector<FPTYPE>&)
  • Function Documentation
    • memcpy_host_to_device()

• Template Function deepmd::memcpy_host_to_device(FPTYPE *, const FPTYPE *, const int)
  • Function Documentation
    • memcpy_host_to_device()

• Template Function deepmd::memcpy_host_to_device(FPTYPE *, std::vector<FPTYPE>&)
  • Function Documentation
    • memcpy_host_to_device()

• Template Function deepmd::memset_device_memory
  • Function Documentation
    • memset_device_memory()

• Template Function deepmd::neighbor_stat_gpu
  • Function Documentation
    • neighbor_stat_gpu()

• Template Function deepmd::normalize_coord_cpu
  • Function Documentation
    • normalize_coord_cpu()

• Template Function deepmd::normalize_coord_gpu
  • Function Documentation
    • normalize_coord_gpu()

• Template Function deepmd::pair_tab_cpu
  • Function Documentation
    • pair_tab_cpu()

• Template Function deepmd::prod_env_mat_a_cpu
  • Function Documentation
    • prod_env_mat_a_cpu()

• Template Function deepmd::prod_env_mat_a_gpu
  • Function Documentation
    • prod_env_mat_a_gpu()

• Template Function deepmd::prod_env_mat_a_nvnmd_quantize_cpu
  • Function Documentation
    • prod_env_mat_a_nvnmd_quantize_cpu()

• Template Function deepmd::prod_env_mat_r_cpu
  • Function Documentation
    • prod_env_mat_r_cpu()

• Template Function deepmd::prod_env_mat_r_gpu
  • Function Documentation
    • 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)
  • Function Documentation
    • prod_force_a_cpu()

• 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
    • prod_force_a_cpu()

• Template Function deepmd::prod_force_a_gpu
  • Function Documentation
    • prod_force_a_gpu()

• Template Function deepmd::prod_force_grad_a_cpu
  • Function Documentation
    • prod_force_grad_a_cpu()

• Template Function deepmd::prod_force_grad_a_gpu
  • Function Documentation
    • prod_force_grad_a_gpu()

• Template Function deepmd::prod_force_grad_r_cpu
  • Function Documentation
    • prod_force_grad_r_cpu()

• Template Function deepmd::prod_force_grad_r_gpu
  • Function Documentation
    • prod_force_grad_r_gpu()

• Template Function deepmd::prod_force_r_cpu
  • Function Documentation
    • prod_force_r_cpu()

• Template Function deepmd::prod_force_r_gpu
  • Function Documentation
    • prod_force_r_gpu()

• Template Function deepmd::prod_virial_a_cpu
  • Function Documentation
    • prod_virial_a_cpu()

• Template Function deepmd::prod_virial_a_gpu
  • Function Documentation
    • prod_virial_a_gpu()

• Template Function deepmd::prod_virial_grad_a_cpu
  • Function Documentation
    • prod_virial_grad_a_cpu()

• Template Function deepmd::prod_virial_grad_a_gpu
  • Function Documentation
    • prod_virial_grad_a_gpu()

• Template Function deepmd::prod_virial_grad_r_cpu
  • Function Documentation
    • prod_virial_grad_r_cpu()

• Template Function deepmd::prod_virial_grad_r_gpu
  • Function Documentation
    • prod_virial_grad_r_gpu()

• Template Function deepmd::prod_virial_r_cpu
  • Function Documentation
    • prod_virial_r_cpu()

• Template Function deepmd::prod_virial_r_gpu
  • Function Documentation
    • prod_virial_r_gpu()

• Template Function deepmd::soft_min_switch_cpu
  • Function Documentation
    • soft_min_switch_cpu()

• Template Function deepmd::soft_min_switch_force_cpu
  • Function Documentation
    • soft_min_switch_force_cpu()

• Template Function deepmd::soft_min_switch_force_grad_cpu
  • Function Documentation
    • soft_min_switch_force_grad_cpu()

• Template Function deepmd::soft_min_switch_virial_cpu
  • Function Documentation
    • soft_min_switch_virial_cpu()

• Template Function deepmd::soft_min_switch_virial_grad_cpu
  • Function Documentation
    • soft_min_switch_virial_grad_cpu()

• Function deepmd::spline3_switch
  • Function Documentation
    • spline3_switch()

• Template Function deepmd::spline5_switch
  • Function Documentation
    • spline5_switch()

• Template Function deepmd::tabulate_fusion_se_a_cpu
  • Function Documentation
    • tabulate_fusion_se_a_cpu()

• Template Function deepmd::tabulate_fusion_se_a_gpu
  • Function Documentation
    • tabulate_fusion_se_a_gpu()

• Template Function deepmd::tabulate_fusion_se_a_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_a_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_a_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_a_grad_gpu()

• Template Function deepmd::tabulate_fusion_se_a_grad_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_a_grad_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_a_grad_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_a_grad_grad_gpu()

• Template Function deepmd::tabulate_fusion_se_r_cpu
  • Function Documentation
    • tabulate_fusion_se_r_cpu()

• Template Function deepmd::tabulate_fusion_se_r_gpu
  • Function Documentation
    • tabulate_fusion_se_r_gpu()

• Template Function deepmd::tabulate_fusion_se_r_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_r_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_r_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_r_grad_gpu()

• Template Function deepmd::tabulate_fusion_se_r_grad_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_r_grad_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_r_grad_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_r_grad_grad_gpu()

• Template Function deepmd::tabulate_fusion_se_t_cpu
  • Function Documentation
    • tabulate_fusion_se_t_cpu()

• Template Function deepmd::tabulate_fusion_se_t_gpu
  • Function Documentation
    • tabulate_fusion_se_t_gpu()

• Template Function deepmd::tabulate_fusion_se_t_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_t_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_t_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_t_grad_gpu()

• Template Function deepmd::tabulate_fusion_se_t_grad_grad_cpu
  • Function Documentation
    • tabulate_fusion_se_t_grad_grad_cpu()

• Template Function deepmd::tabulate_fusion_se_t_grad_grad_gpu
  • Function Documentation
    • tabulate_fusion_se_t_grad_grad_gpu()

• Template Function deepmd::test_encoding_decoding_nbor_info_gpu
  • Function Documentation
    • test_encoding_decoding_nbor_info_gpu()

• Function deepmd::use_nei_info_cpu
  • Function Documentation
    • use_nei_info_cpu()

• Function deepmd::use_nei_info_gpu
  • Function Documentation
    • use_nei_info_gpu()

• Function deepmd::use_nlist_map
  • Function Documentation
    • use_nlist_map()

• Template Function deepmd::volume_cpu
  • Function Documentation
    • volume_cpu()

• Template Function deepmd::volume_gpu
  • Function Documentation
    • volume_gpu()

• Template Function dotmul_flt_nvnmd
  • Function Documentation
    • dotmul_flt_nvnmd()

• Function DPAssert(cudaError_t, const char *, int, bool)
  • Function Documentation
    • DPAssert()

• Function DPAssert(hipError_t, const char *, int, bool)
  • Function Documentation
    • DPAssert()

• Function env_mat_a
  • Function Documentation
    • env_mat_a()

• Function env_mat_r
  • Function Documentation
    • env_mat_r()

• Template Function find_max_expo(int64_t&, T *, int64_t)
  • Function Documentation
    • find_max_expo()

• Template Function find_max_expo(int64_t&, T *, int64_t, int64_t)
  • Function Documentation
    • find_max_expo()

• Template Function format_nlist_i_cpu
  • Function Documentation
    • format_nlist_i_cpu()

• Function format_nlist_i_fill_a
  • Function Documentation
    • format_nlist_i_fill_a()

• Template Function mul_flt_nvnmd
  • Function Documentation
    • mul_flt_nvnmd()

• Function nborAssert(cudaError_t, const char *, int, bool)
  • Function Documentation
    • nborAssert()

• Function nborAssert(hipError_t, const char *, int, bool)
  • Function Documentation
    • nborAssert()

• Function omp_get_num_threads
  • Function Documentation
    • omp_get_num_threads()

• Function omp_get_thread_num
  • Function Documentation
    • omp_get_thread_num()

• Template Function split_flt
  • Function Documentation
    • split_flt()

Variables

• Variable deepmd::ElectrostaticConvertion
  • Variable Documentation
    • ElectrostaticConvertion

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
    • int_64

• Typedef uint_64
  • Typedef Documentation
    • uint_64