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ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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This is the complete list of members for KEDF_ML, including all inherited members.
| cal_tool | KEDF_ML | |
| chi_p | KEDF_ML | |
| chi_pnl | KEDF_ML | |
| chi_q | KEDF_ML | |
| chi_qnl | KEDF_ML | |
| chi_xi | KEDF_ML | |
| cTF | KEDF_ML | |
| descriptor2index | KEDF_ML | |
| descriptor2kernel | KEDF_ML | |
| descriptor_type | KEDF_ML | |
| device | KEDF_ML | |
| device_CPU | KEDF_ML | |
| device_type | KEDF_ML | |
| dumpMatrix(std::string filename, const ModuleBase::matrix &data) | KEDF_ML | |
| dumpTensor(std::string filename, const torch::Tensor &data) | KEDF_ML | |
| dumpVector(std::string filename, const std::vector< double > &data) | KEDF_ML | |
| dV | KEDF_ML | |
| enhancement_cpu_ptr | KEDF_ML | |
| feg3_correct | KEDF_ML | |
| feg_net_F | KEDF_ML | |
| gamma | KEDF_ML | |
| gammanl | KEDF_ML | |
| gene_data_label | KEDF_ML | |
| generateTrainData(const double *const *prho, ModulePW::PW_Basis *pw_rho, const double *veff) | KEDF_ML | |
| get_data(std::string parameter, const int ikernel) | KEDF_ML | |
| get_energy(const double *const *prho, ModulePW::PW_Basis *pw_rho) | KEDF_ML | |
| get_potential_(const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential) | KEDF_ML | |
| gradient_cpu_ptr | KEDF_ML | |
| init_data(const int &nkernel, const bool &of_ml_gamma, const bool &of_ml_p, const bool &of_ml_q, const bool &of_ml_tanhp, const bool &of_ml_tanhq, const std::vector< int > &of_ml_gammanl_, const std::vector< int > &of_ml_pnl, const std::vector< int > &of_ml_qnl, const std::vector< int > &of_ml_xi, const std::vector< int > &of_ml_tanhxi, const std::vector< int > &of_ml_tanhxi_nl, const std::vector< int > &of_ml_tanh_pnl, const std::vector< int > &of_ml_tanh_qnl, const std::vector< int > &of_ml_tanhp_nl, const std::vector< int > &of_ml_tanhq_nl) | KEDF_ML | |
| KEDF_ML() | KEDF_ML | inline |
| kernel_index | KEDF_ML | |
| loadVector(std::string filename, std::vector< double > &data) | KEDF_ML | |
| localTest(const double *const *prho, ModulePW::PW_Basis *pw_rho) | KEDF_ML | |
| ml_energy | KEDF_ML | |
| ml_gamma | KEDF_ML | |
| ml_gammanl | KEDF_ML | |
| ml_p | KEDF_ML | |
| ml_pnl | KEDF_ML | |
| ml_potential(const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential) | KEDF_ML | |
| ml_q | KEDF_ML | |
| ml_qnl | KEDF_ML | |
| ml_tanh_pnl | KEDF_ML | |
| ml_tanh_qnl | KEDF_ML | |
| ml_tanhp | KEDF_ML | |
| ml_tanhp_nl | KEDF_ML | |
| ml_tanhq | KEDF_ML | |
| ml_tanhq_nl | KEDF_ML | |
| ml_tanhxi | KEDF_ML | |
| ml_tanhxi_nl | KEDF_ML | |
| ml_xi | KEDF_ML | |
| nablaRho | KEDF_ML | |
| ninput | KEDF_ML | |
| nkernel | KEDF_ML | |
| nn | KEDF_ML | |
| NN_forward(const double *const *prho, ModulePW::PW_Basis *pw_rho, bool cal_grad) | KEDF_ML | |
| nx | KEDF_ML | |
| nx_tot | KEDF_ML | |
| p | KEDF_ML | |
| pnl | KEDF_ML | |
| potGammanlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rGammanlTerm) | KEDF_ML | |
| potGammaTerm(int ir) | KEDF_ML | |
| potPPnlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rPPnlTerm) | KEDF_ML | |
| potPTerm1(int ir) | KEDF_ML | |
| potQQnlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rQQnlTerm) | KEDF_ML | |
| potQTerm1(int ir) | KEDF_ML | |
| potTanhpTanh_pnlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhpTanh_pnlTerm) | KEDF_ML | |
| potTanhpTanhp_nlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhpTanhp_nlTerm) | KEDF_ML | |
| potTanhpTerm1(int ir) | KEDF_ML | |
| potTanhqTanh_qnlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhqTanh_qnlTerm) | KEDF_ML | |
| potTanhqTanhq_nlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhqTanhq_nlTerm) | KEDF_ML | |
| potTanhqTerm1(int ir) | KEDF_ML | |
| potTanhxi_nlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhxi_nlTerm) | KEDF_ML | |
| potTanhxinlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhxinlTerm) | KEDF_ML | |
| potTanhxiTerm1(int ir) | KEDF_ML | |
| potXinlTerm(const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rXinlTerm) | KEDF_ML | |
| potXiTerm1(int ir) | KEDF_ML | |
| pqcoef | KEDF_ML | |
| q | KEDF_ML | |
| qnl | KEDF_ML | |
| set_device(std::string device_inpt) | KEDF_ML | |
| set_para(const int nx, const double dV, const double nelec, const double tf_weight, const double vw_weight, const double chi_p, const double chi_q, const std::vector< double > &chi_xi, const std::vector< double > &chi_pnl, const std::vector< double > &chi_qnl, const int &nkernel, const std::vector< int > &kernel_type, const std::vector< double > &kernel_scaling, const std::vector< double > &yukawa_alpha, const std::vector< std::string > &kernel_file, const bool &of_ml_gamma, const bool &of_ml_p, const bool &of_ml_q, const bool &of_ml_tanhp, const bool &of_ml_tanhq, const std::vector< int > &of_ml_gammanl, const std::vector< int > &of_ml_pnl, const std::vector< int > &of_ml_qnl, const std::vector< int > &of_ml_xi, const std::vector< int > &of_ml_tanhxi, const std::vector< int > &of_ml_tanhxi_nl, const std::vector< int > &of_ml_tanh_pnl, const std::vector< int > &of_ml_tanh_qnl, const std::vector< int > &of_ml_tanhp_nl, const std::vector< int > &of_ml_tanhq_nl, const std::string device_inpt, ModulePW::PW_Basis *pw_rho) | KEDF_ML | |
| tanh_pnl | KEDF_ML | |
| tanh_qnl | KEDF_ML | |
| tanhp | KEDF_ML | |
| tanhp_nl | KEDF_ML | |
| tanhq | KEDF_ML | |
| tanhq_nl | KEDF_ML | |
| tanhxi | KEDF_ML | |
| tanhxi_nl | KEDF_ML | |
| updateInput(const double *const *prho, ModulePW::PW_Basis *pw_rho) | KEDF_ML | |
| xi | KEDF_ML | |
| ~KEDF_ML() | KEDF_ML | inline |
1.9.8