ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
|
Go to the source code of this file.
Namespaces | |
namespace | RI_Benchmark |
Functions | |
template<typename TR > | |
int | RI_Benchmark::count_nao_from_Cs (const TLRI< TR > &Cs_ao) |
template<typename TK > | |
std::vector< TK > | RI_Benchmark::slice_psi (const psi::Psi< TK > &wfc_ks, const int &ibstart, const int &nb, const int &iwstart, const int &nw) |
slice the psi from wfc_ks of all the k-points, some bands, some basis functions | |
template<typename TK , typename TR > | |
TLRI< TK > | RI_Benchmark::cal_Cs_mo (const UnitCell &ucell, const TLRI< TR > &Cs_ao, const psi::Psi< TK > &wfc_ks, const int &nocc, const int &nvirt, const int &occ_first, const bool &read_from_aims, const std::vector< int > &aims_nbasis) |
template<typename TK , typename TR > | |
std::vector< TK > | RI_Benchmark::cal_Amat_full (const TLRI< TK > &Cs_a, const TLRI< TK > &Cs_b, const TLRI< TR > &Vs) |
template<typename TK > | |
TLRIX< TK > | RI_Benchmark::cal_CsX (const TLRI< TK > &Cs_mo, const TK *X) |
template<typename TK , typename TR > | |
TLRI< TK > | RI_Benchmark::cal_CV (const TLRI< TK > &Cs_a_mo, const TLRI< TR > &Vs) |
template<typename TK , typename TR > | |
void | RI_Benchmark::cal_AX (const TLRI< TK > &Cs_a, const TLRIX< TK > &Cs_bX, const TLRI< TR > &Vs, TK *AX, const double &scale) |
template<typename TK > | |
void | RI_Benchmark::cal_AX (const TLRI< TK > &CV, const TLRIX< TK > &Cs_bX, TK *AX, const double &scale) |
template<typename FPTYPE > | |
std::vector< FPTYPE > | RI_Benchmark::read_aims_ebands (const std::string &file, const int nocc, const int nvirt, int &ncore) |
template<typename TK > | |
void | RI_Benchmark::read_aims_eigenvectors (psi::Psi< TK > &wfc_ks, const std::string &file, const int ncore, const int nbands, const int nbasis) |
template<typename TR > | |
TLRI< TR > | RI_Benchmark::read_coulomb_mat (const std::string &file, const TLRI< TR > &Cs) |
template<typename TR > | |
TLRI< TR > | RI_Benchmark::read_coulomb_mat_general (const std::string &file, const TLRI< TR > &Cs) |
template<typename TR > | |
bool | RI_Benchmark::compare_Vs (const TLRI< TR > &Vs1, const TLRI< TR > &Vs2, const double thr) |
template<typename TR > | |
std::vector< TLRI< TR > > | RI_Benchmark::split_Ds (const std::vector< std::vector< TR > > &Ds, const std::vector< int > &aims_nbasis, const UnitCell &ucell) |