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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 Force_LCAO< T >, including all inherited members.
| allocate(const UnitCell &ucell, const Grid_Driver &gd, const Parallel_Orbitals &pv, ForceStressArrays &fsr, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const int &nks=0, const std::vector< ModuleBase::Vector3< double > > &kvec_d={}) | Force_LCAO< T > | private |
| allocate(const UnitCell &ucell, const Grid_Driver &gd, const Parallel_Orbitals &pv, ForceStressArrays &fsr, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const int &nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d) | Force_LCAO< T > | private |
| allocate(const UnitCell &ucell, const Grid_Driver &gd, const Parallel_Orbitals &pv, ForceStressArrays &fsr, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const int &nks, const std::vector< ModuleBase::Vector3< double > > &kvec_d) | Force_LCAO< T > | private |
| average_force(double *fm) | Force_LCAO< T > | private |
| cal_edm(const elecstate::ElecState *pelec, const psi::Psi< T > &psi, const elecstate::DensityMatrix< T, double > &dm, const K_Vectors &kv, const Parallel_Orbitals &pv, const int &nspin, const int &nbands, const UnitCell &ucell, Record_adj &ra) const | Force_LCAO< T > | private |
| cal_edm(const elecstate::ElecState *pelec, const psi::Psi< double > &psi, const elecstate::DensityMatrix< double, double > &dm, const K_Vectors &kv, const Parallel_Orbitals &pv, const int &nspin, const int &nbands, const UnitCell &ucell, Record_adj &ra) const | Force_LCAO< T > | private |
| cal_edm(const elecstate::ElecState *pelec, const psi::Psi< std::complex< double > > &psi, const elecstate::DensityMatrix< std::complex< double >, double > &dm, const K_Vectors &kv, const Parallel_Orbitals &pv, const int &nspin, const int &nbands, const UnitCell &ucell, Record_adj &ra) const | Force_LCAO< T > | private |
| cal_fedm(const bool isforce, const bool isstress, ForceStressArrays &fsr, const UnitCell &ucell, const elecstate::DensityMatrix< T, double > &dm, const psi::Psi< T > *psi, const Parallel_Orbitals &pv, const elecstate::ElecState *pelec, ModuleBase::matrix &foverlap, ModuleBase::matrix &soverlap, const K_Vectors *kv=nullptr, Record_adj *ra=nullptr) | Force_LCAO< T > | private |
| cal_ftvnl_dphi(const elecstate::DensityMatrix< T, double > *dm, const Parallel_Orbitals &pv, const UnitCell &ucell, ForceStressArrays &fsr, const bool isforce, const bool isstress, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &stvnl_dphi, Record_adj *ra=nullptr) | Force_LCAO< T > | private |
| cal_fvl_dphi(const bool isforce, const bool isstress, const elecstate::Potential *pot_in, typename TGint< T >::type &gint, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &svl_dphi) | Force_LCAO< T > | private |
| finish_ftable(ForceStressArrays &fsr) | Force_LCAO< T > | private |
| finish_ftable(ForceStressArrays &fsr) | Force_LCAO< T > | private |
| finish_ftable(ForceStressArrays &fsr) | Force_LCAO< T > | private |
| Force_LCAO() | Force_LCAO< T > | inline |
| Force_Stress_LCAO< T > | Force_LCAO< T > | friend |
| ftable(const bool isforce, const bool isstress, ForceStressArrays &fsr, const UnitCell &ucell, const Grid_Driver &gd, const psi::Psi< T > *psi, const elecstate::ElecState *pelec, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, LCAO_Deepks< T > &ld, typename TGint< T >::type &gint, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors *kv=nullptr, Record_adj *ra=nullptr) | Force_LCAO< T > | private |
| ftable(const bool isforce, const bool isstress, ForceStressArrays &fsr, const UnitCell &ucell, const Grid_Driver &gd, const psi::Psi< double > *psi, const elecstate::ElecState *pelec, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, LCAO_Deepks< double > &ld, TGint< double >::type &gint, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors *kv, Record_adj *ra) | Force_LCAO< T > | private |
| ftable(const bool isforce, const bool isstress, ForceStressArrays &fsr, const UnitCell &ucell, const Grid_Driver &gd, const psi::Psi< std::complex< double > > *psi, const elecstate::ElecState *pelec, ModuleBase::matrix &foverlap, ModuleBase::matrix &ftvnl_dphi, ModuleBase::matrix &fvnl_dbeta, ModuleBase::matrix &fvl_dphi, ModuleBase::matrix &soverlap, ModuleBase::matrix &stvnl_dphi, ModuleBase::matrix &svnl_dbeta, ModuleBase::matrix &svl_dphi, ModuleBase::matrix &fvnl_dalpha, ModuleBase::matrix &svnl_dalpha, LCAO_Deepks< std::complex< double > > &ld, TGint< std::complex< double > >::type &gint, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const K_Vectors *kv, Record_adj *ra) | Force_LCAO< T > | private |
| ParaV | Force_LCAO< T > | private |
| pot | Force_LCAO< T > | private |
| ~Force_LCAO() | Force_LCAO< T > | inline |
1.9.8