| alpha_trial_ | spinconstrain::SpinConstrain< TK > | private |
| atomCounts | spinconstrain::SpinConstrain< TK > | private |
| atomLabels_ | spinconstrain::SpinConstrain< TK > | private |
| becp_save | spinconstrain::SpinConstrain< TK > | private |
| cal_alpha_opt(std::vector< ModuleBase::Vector3< double > > spin, std::vector< ModuleBase::Vector3< double > > spin_plus, const double alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| cal_alpha_opt(std::vector< ModuleBase::Vector3< double > > spin, std::vector< ModuleBase::Vector3< double > > spin_plus, const double alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| cal_alpha_opt(std::vector< ModuleBase::Vector3< double > > spin, std::vector< ModuleBase::Vector3< double > > spin_plus, const double alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| cal_escon() | spinconstrain::SpinConstrain< TK > | |
| cal_mi_lcao(const int &step, bool print=false) | spinconstrain::SpinConstrain< TK > | |
| cal_mi_lcao(const int &step, bool print) | spinconstrain::SpinConstrain< TK > | |
| cal_mi_pw() | spinconstrain::SpinConstrain< TK > | |
| cal_mi_pw() | spinconstrain::SpinConstrain< TK > | |
| cal_mw_from_lambda(int i_step, const ModuleBase::Vector3< double > *delta_lambda=nullptr) | spinconstrain::SpinConstrain< TK > | |
| cal_mw_from_lambda(int i_step, const ModuleBase::Vector3< double > *delta_lambda) | spinconstrain::SpinConstrain< TK > | |
| cal_mw_from_lambda(int i_step, const ModuleBase::Vector3< double > *delta_lambda) | spinconstrain::SpinConstrain< TK > | |
| calculate_delta_hcc(std::complex< double > *h_tmp, const std::complex< double > *becp_k, const ModuleBase::Vector3< double > *delta_lambda, const int nbands, const int nkb, const int *nh_iat) | spinconstrain::SpinConstrain< TK > | |
| calculate_delta_hcc(std::complex< double > *h_tmp, const std::complex< double > *becp_k, const ModuleBase::Vector3< double > *delta_lambda, const int nbands, const int nkb, const int *nh_iat) | spinconstrain::SpinConstrain< TK > | |
| check_atomCounts() | spinconstrain::SpinConstrain< TK > | |
| check_gradient_decay(std::vector< ModuleBase::Vector3< double > > new_spin, std::vector< ModuleBase::Vector3< double > > old_spin, std::vector< ModuleBase::Vector3< double > > new_delta_lambda, std::vector< ModuleBase::Vector3< double > > old_delta_lambda, bool print=false) | spinconstrain::SpinConstrain< TK > | |
| check_gradient_decay(std::vector< ModuleBase::Vector3< double > > new_spin, std::vector< ModuleBase::Vector3< double > > spin, std::vector< ModuleBase::Vector3< double > > delta_lambda, std::vector< ModuleBase::Vector3< double > > dnu_last_step, bool print) | spinconstrain::SpinConstrain< TK > | |
| check_gradient_decay(std::vector< ModuleBase::Vector3< double > > new_spin, std::vector< ModuleBase::Vector3< double > > old_spin, std::vector< ModuleBase::Vector3< double > > new_delta_lambda, std::vector< ModuleBase::Vector3< double > > old_delta_lambda, bool print) | spinconstrain::SpinConstrain< TK > | |
| check_restriction(const std::vector< ModuleBase::Vector3< double > > &search, double &alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| check_restriction(const std::vector< ModuleBase::Vector3< double > > &search, double &alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| check_restriction(const std::vector< ModuleBase::Vector3< double > > &search, double &alpha_trial) | spinconstrain::SpinConstrain< TK > | |
| check_rms_stop(int outer_step, int i_step, double rms_error, double duration, double total_duration) | spinconstrain::SpinConstrain< TK > | |
| check_rms_stop(int outer_step, int i_step, double rms_error, double duration, double total_duration) | spinconstrain::SpinConstrain< TK > | |
| check_rms_stop(int outer_step, int i_step, double rms_error, double duration, double total_duration) | spinconstrain::SpinConstrain< TK > | |
| constrain_ | spinconstrain::SpinConstrain< TK > | private |
| current_sc_thr_ | spinconstrain::SpinConstrain< TK > | private |
| debug | spinconstrain::SpinConstrain< TK > | private |
| decay_grad_ | spinconstrain::SpinConstrain< TK > | private |
| escon_ | spinconstrain::SpinConstrain< TK > | private |
| get_alpha_trial() | spinconstrain::SpinConstrain< TK > | |
| get_atomCounts() const | spinconstrain::SpinConstrain< TK > | |
| get_constrain() const | spinconstrain::SpinConstrain< TK > | |
| get_decay_grad(int itype) | spinconstrain::SpinConstrain< TK > | |
| get_decay_grad() | spinconstrain::SpinConstrain< TK > | |
| get_escon() | spinconstrain::SpinConstrain< TK > | |
| get_iat(int itype, int atom_index) | spinconstrain::SpinConstrain< TK > | |
| get_lnchiCounts() const | spinconstrain::SpinConstrain< TK > | |
| get_nat() | spinconstrain::SpinConstrain< TK > | |
| get_nsc() | spinconstrain::SpinConstrain< TK > | |
| get_nsc_min() | spinconstrain::SpinConstrain< TK > | |
| get_nspin() | spinconstrain::SpinConstrain< TK > | |
| get_ntype() | spinconstrain::SpinConstrain< TK > | |
| get_orbitalCounts() const | spinconstrain::SpinConstrain< TK > | |
| get_sc_drop_thr() | spinconstrain::SpinConstrain< TK > | |
| get_sc_lambda() const | spinconstrain::SpinConstrain< TK > | |
| get_sc_thr() | spinconstrain::SpinConstrain< TK > | |
| get_sccut() | spinconstrain::SpinConstrain< TK > | |
| get_target_mag() const | spinconstrain::SpinConstrain< TK > | |
| getScInstance() | spinconstrain::SpinConstrain< TK > | static |
| higher_mag_prec | spinconstrain::SpinConstrain< TK > | |
| init_sc(double sc_thr_in, int nsc_in, int nsc_min_in, double alpha_trial_in, double sccut_in, double sc_drop_thr_in, const UnitCell &ucell, Parallel_Orbitals *ParaV_in, int nspin_in, const K_Vectors &kv_in, void *p_hamilt_in, void *psi_in, elecstate::ElecState *pelec_in, ModulePW::PW_Basis_K *pw_wfc_in=nullptr) | spinconstrain::SpinConstrain< TK > | |
| is_Mi_converged | spinconstrain::SpinConstrain< TK > | private |
| kv_ | spinconstrain::SpinConstrain< TK > | |
| lambda_ | spinconstrain::SpinConstrain< TK > | private |
| lnchiCounts | spinconstrain::SpinConstrain< TK > | private |
| mag_converged() const | spinconstrain::SpinConstrain< TK > | inline |
| meV_to_Ry | spinconstrain::SpinConstrain< TK > | |
| Mi_ | spinconstrain::SpinConstrain< TK > | private |
| npol_ | spinconstrain::SpinConstrain< TK > | private |
| nsc_ | spinconstrain::SpinConstrain< TK > | private |
| nsc_min_ | spinconstrain::SpinConstrain< TK > | private |
| nspin_ | spinconstrain::SpinConstrain< TK > | private |
| operator=(SpinConstrain const &)=delete | spinconstrain::SpinConstrain< TK > | private |
| operator=(SpinConstrain &&)=delete | spinconstrain::SpinConstrain< TK > | private |
| orbitalCounts | spinconstrain::SpinConstrain< TK > | private |
| p_hamilt | spinconstrain::SpinConstrain< TK > | |
| p_operator | spinconstrain::SpinConstrain< TK > | private |
| ParaV | spinconstrain::SpinConstrain< TK > | |
| pelec | spinconstrain::SpinConstrain< TK > | |
| print_header() | spinconstrain::SpinConstrain< TK > | |
| print_header() | spinconstrain::SpinConstrain< TK > | |
| print_header() | spinconstrain::SpinConstrain< TK > | |
| print_Mag_Force(std::ofstream &ofs_running) | spinconstrain::SpinConstrain< TK > | |
| print_Mi(std::ofstream &ofs_running) | spinconstrain::SpinConstrain< TK > | |
| print_termination() | spinconstrain::SpinConstrain< TK > | |
| print_termination() | spinconstrain::SpinConstrain< TK > | |
| print_termination() | spinconstrain::SpinConstrain< TK > | |
| psi | spinconstrain::SpinConstrain< TK > | |
| pw_wfc_ | spinconstrain::SpinConstrain< TK > | |
| restrict_current_ | spinconstrain::SpinConstrain< TK > | private |
| run_lambda_loop(int outer_step, bool rerun=true) | spinconstrain::SpinConstrain< TK > | |
| run_lambda_loop(int outer_step, bool rerun) | spinconstrain::SpinConstrain< TK > | |
| run_lambda_loop(int outer_step, bool rerun) | spinconstrain::SpinConstrain< TK > | |
| sc_drop_thr_ | spinconstrain::SpinConstrain< TK > | private |
| sc_thr_ | spinconstrain::SpinConstrain< TK > | private |
| ScData | spinconstrain::SpinConstrain< TK > | private |
| ScDecayGrad | spinconstrain::SpinConstrain< TK > | private |
| set_atomCounts(const std::map< int, int > &atomCounts_in) | spinconstrain::SpinConstrain< TK > | |
| set_constrain() | spinconstrain::SpinConstrain< TK > | |
| set_constrain(const ModuleBase::Vector3< int > *constrain_in, int nat_in) | spinconstrain::SpinConstrain< TK > | |
| set_decay_grad() | spinconstrain::SpinConstrain< TK > | |
| set_decay_grad(const double *decay_grad_in, int ntype_in) | spinconstrain::SpinConstrain< TK > | |
| set_input_parameters(double sc_thr_in, int nsc_in, int nsc_min_in, double alpha_trial_in, double sccut_in, double sc_drop_thr_in) | spinconstrain::SpinConstrain< TK > | |
| set_lnchiCounts(const std::map< int, std::map< int, int > > &lnchiCounts_in) | spinconstrain::SpinConstrain< TK > | |
| set_mag_converged(bool is_Mi_converged_in) | spinconstrain::SpinConstrain< TK > | inline |
| set_nspin(int nspin) | spinconstrain::SpinConstrain< TK > | |
| set_operator(hamilt::Operator< TK > *op_in) | spinconstrain::SpinConstrain< TK > | |
| set_operator(hamilt::Operator< std::complex< double > > *op_in) | spinconstrain::SpinConstrain< TK > | |
| set_operator(hamilt::Operator< double > *op_in) | spinconstrain::SpinConstrain< TK > | |
| set_orbitalCounts(const std::map< int, int > &orbitalCounts_in) | spinconstrain::SpinConstrain< TK > | |
| set_ParaV(Parallel_Orbitals *ParaV_in) | spinconstrain::SpinConstrain< TK > | |
| set_sc_drop_thr(double sc_drop_thr_in) | spinconstrain::SpinConstrain< TK > | |
| set_sc_lambda() | spinconstrain::SpinConstrain< TK > | |
| set_sc_lambda(const ModuleBase::Vector3< double > *lambda_in, int nat_in) | spinconstrain::SpinConstrain< TK > | |
| set_solver_parameters(const K_Vectors &kv_in, void *p_hamilt_in, void *psi_in, elecstate::ElecState *pelec_in) | spinconstrain::SpinConstrain< TK > | |
| set_target_mag() | spinconstrain::SpinConstrain< TK > | |
| set_target_mag(const ModuleBase::Vector3< double > *target_mag_in, int nat_in) | spinconstrain::SpinConstrain< TK > | |
| set_target_mag(const std::vector< ModuleBase::Vector3< double > > &target_mag_in) | spinconstrain::SpinConstrain< TK > | |
| SpinConstrain(SpinConstrain const &)=delete | spinconstrain::SpinConstrain< TK > | |
| SpinConstrain(SpinConstrain &&)=delete | spinconstrain::SpinConstrain< TK > | |
| SpinConstrain() | spinconstrain::SpinConstrain< TK > | inlineprivate |
| sub_h_save | spinconstrain::SpinConstrain< TK > | private |
| sub_s_save | spinconstrain::SpinConstrain< TK > | private |
| target_mag_ | spinconstrain::SpinConstrain< TK > | private |
| tpiba | spinconstrain::SpinConstrain< TK > | |
| update_psi_charge(const ModuleBase::Vector3< double > *delta_lambda, bool pw_solve=true) | spinconstrain::SpinConstrain< TK > | |
| update_psi_charge(const ModuleBase::Vector3< double > *delta_lambda, bool pw_solve) | spinconstrain::SpinConstrain< TK > | |
| zero_Mi() | spinconstrain::SpinConstrain< TK > | |
| ~SpinConstrain() | spinconstrain::SpinConstrain< TK > | inlineprivate |
1.9.8