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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 toQO, including all inherited members.
| allocate_ovlp(const bool &is_R=false) | toQO | |
| ao_ | toQO | private |
| append_ovlpR_eiRk(int ik, int iR) | toQO | |
| atom_database() const | toQO | inline |
| atom_database_ | toQO | private |
| bcast_stdvector_ofvector3double(std::vector< ModuleBase::Vector3< double > > &vec, const int rank) | toQO | static |
| bcast_stdvector_ofvector3int(std::vector< ModuleBase::Vector3< int > > &vec, const int rank) | toQO | static |
| build_ao(const int ntype, const std::string pseudo_dir, const std::string *const pspot_fn=nullptr, const std::vector< double > screening_coeffs=std::vector< double >(), const double qo_thr=1e-10, const std::ofstream &ofs=std::ofstream(), const int rank=0) | toQO | |
| build_hydrogen(const int ntype, const double *const charges, const bool slater_screening, const int *const nmax, const double qo_thr, const int rank) | toQO | |
| build_nao(const int ntype, const std::string orbital_dir, const std::string *const orbital_fn, const int rank) | toQO | |
| build_pswfc(const int ntype, const std::string pseudo_dir, const std::string *const pspot_fn, const double *const screening_coeffs, const double qo_thr, const int rank) | toQO | |
| build_szv() | toQO | |
| cal_two_center_vector(ModuleBase::Vector3< double > rij, ModuleBase::Vector3< int > R) | toQO | |
| calculate() | toQO | |
| calculate_ovlpk(int ik) | toQO | |
| calculate_ovlpR(const int iR) | toQO | |
| charges() const | toQO | inline |
| charges_ | toQO | private |
| deallocate_ovlp(const bool &is_R=false) | toQO | |
| eliminate_duplicate_vector3(std::vector< ModuleBase::Vector3< T > > &vector3s) | toQO | |
| iks_ | toQO | private |
| index_ao_ | toQO | private |
| index_nao_ | toQO | private |
| initialize(const std::string &out_dir, const std::string &pseudo_dir, const std::string &orbital_dir, const UnitCell *p_ucell, const std::vector< ModuleBase::Vector3< double > > &kvecs_d, std::ofstream &ofs_running, const int &rank, const int &nranks) | toQO | |
| iproc_ | toQO | private |
| iRs_ | toQO | private |
| kvecs_d() const | toQO | inline |
| kvecs_d_ | toQO | private |
| na_ | toQO | private |
| nao_ | toQO | private |
| nchi() const | toQO | inline |
| nchi_ | toQO | private |
| nks() const | toQO | inline |
| nks_ | toQO | private |
| nks_tot_ | toQO | private |
| nmax_ | toQO | private |
| norm2_rij_supercell(ModuleBase::Vector3< double > rij, int n1, int n2, int n3) | toQO | |
| nphi() const | toQO | inline |
| nphi_ | toQO | private |
| nprocs_ | toQO | private |
| nR() const | toQO | inline |
| nR_ | toQO | private |
| nR_tot_ | toQO | private |
| ntype() const | toQO | inline |
| ntype_ | toQO | private |
| orbital_dir_ | toQO | private |
| orbital_filter_out(const int &itype, const int &l, const int &izeta) | toQO | |
| out_dir_ | toQO | private |
| overlap_calculator_ | toQO | private |
| ovlpk() const | toQO | inline |
| ovlpk(const int i, const int j) const | toQO | inline |
| ovlpk_ | toQO | private |
| ovlpR() const | toQO | inline |
| ovlpR(const int i, const int j) const | toQO | inline |
| ovlpR_ | toQO | private |
| p_ao() const | toQO | inline |
| p_nao() const | toQO | inline |
| p_ucell() const | toQO | inline |
| p_ucell_ | toQO | private |
| pseudo_dir_ | toQO | private |
| qo_basis() const | toQO | inline |
| qo_basis_ | toQO | private |
| qo_thr_ | toQO | private |
| radialcollection_indexing(const RadialCollection &, const std::vector< int > &, const bool &, std::map< std::tuple< int, int, int, int, int >, int > &, std::map< int, std::tuple< int, int, int, int, int > > &) | toQO | |
| rcut_to_supercell_index(double rcut, ModuleBase::Vector3< double > a, ModuleBase::Vector3< double > b, ModuleBase::Vector3< double > c) | toQO | |
| read_ovlp(const std::string &dir, const int &nrows, const int &ncols, const bool &is_R=false, const int &imat=0) | toQO | |
| read_structures(const UnitCell *p_ucell, const std::vector< ModuleBase::Vector3< double > > &kvecs_d, const int &iproc, const int &nprocs) | toQO | |
| rindex_ao_ | toQO | private |
| rindex_nao_ | toQO | private |
| scan_supercell(const int &iproc, const int &nprocs) | toQO | |
| scan_supercell_for_atom(int it, int ia, int start_it=0, int start_ia=0) | toQO | |
| screening_coeffs_ | toQO | private |
| strategies() const | toQO | inline |
| strategies_ | toQO | private |
| strategy(const int itype) const | toQO | inline |
| supercells() const | toQO | inline |
| supercells_ | toQO | private |
| symbols() const | toQO | inline |
| symbols_ | toQO | private |
| toQO(const std::string &qo_basis, const std::vector< std::string > &strategies, const double &qo_thr, const std::vector< double > &screening_coeffs) | toQO | |
| write_ovlp(const std::string &dir, const std::vector< T > &matrix, const int &nrows, const int &ncols, const bool &is_R=false, const int &imat=0) | toQO | |
| write_supercells() | toQO | |
| zero_out_ovlps(const bool &is_R) | toQO | |
| ~toQO() | toQO |
1.9.8