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Atomic-orbital Based Ab-initio Computation at UStc
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Namespaces | Functions
ri_benchmark.hpp File Reference
#include "ri_benchmark.h"
#include "source_base/module_container/base/third_party/blas.h"
Include dependency graph for ri_benchmark.hpp:

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)