RI_Benchmark Namespace Reference

Classes
class	OperatorRIHartree

Functions
template<typename TR >
int	count_nao_from_Cs (const TLRI< TR > &Cs_ao)
template<typename TK >
std::vector< TK >	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 >	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 >	cal_Amat_full (const TLRI< TK > &Cs_a, const TLRI< TK > &Cs_b, const TLRI< TR > &Vs)
template<typename TK >
TLRIX< TK >	cal_CsX (const TLRI< TK > &Cs_mo, const TK *X)
template<typename TK , typename TR >
TLRI< TK >	cal_CV (const TLRI< TK > &Cs_a_mo, const TLRI< TR > &Vs)
template<typename TK , typename TR >
void	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	cal_AX (const TLRI< TK > &CV, const TLRIX< TK > &Cs_bX, TK *AX, const double &scale)
template<typename FPTYPE >
std::vector< FPTYPE >	read_aims_ebands (const std::string &file, const int nocc, const int nvirt, int &ncore)
template<typename TK >
void	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 >	read_coulomb_mat (const std::string &file, const TLRI< TR > &Cs)
template<typename TR >
TLRI< TR >	read_coulomb_mat_general (const std::string &file, const TLRI< TR > &Cs)
template<typename TR >
bool	compare_Vs (const TLRI< TR > &Vs1, const TLRI< TR > &Vs2, const double thr)
template<typename TR >
std::vector< TLRI< TR > >	split_Ds (const std::vector< std::vector< TR > > &Ds, const std::vector< int > &aims_nbasis, const UnitCell &ucell)

Function Documentation

cal_Amat_full()

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
	)

cal_AX() [1/2]

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
	)

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cal_AX() [2/2]

template<typename TK >

void RI_Benchmark::cal_AX	(	const TLRI< TK > &	CV,
		const TLRIX< TK > &	Cs_bX,
		TK *	AX,
		const double &	scale
	)

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cal_Cs_mo()

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
	)

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cal_CsX()

template<typename TK >

TLRIX< TK > RI_Benchmark::cal_CsX	(	const TLRI< TK > &	Cs_mo,
		const TK *	X
	)

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cal_CV()

template<typename TK , typename TR >

TLRI< TK > RI_Benchmark::cal_CV	(	const TLRI< TK > &	Cs_a_mo,
		const TLRI< TR > &	Vs
	)

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compare_Vs()

template<typename TR >

bool RI_Benchmark::compare_Vs	(	const TLRI< TR > &	Vs1,
		const TLRI< TR > &	Vs2,
		const double	thr
	)

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count_nao_from_Cs()

template<typename TR >

int RI_Benchmark::count_nao_from_Cs ( const TLRI< TR > &  Cs_ao )

inline

read_aims_ebands()

template<typename FPTYPE >

std::vector< FPTYPE > RI_Benchmark::read_aims_ebands	(	const std::string &	file,
		const int	nocc,
		const int	nvirt,
		int &	ncore
	)

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read_aims_eigenvectors()

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
	)

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read_coulomb_mat()

template<typename TR >

TLRI< TR > RI_Benchmark::read_coulomb_mat	(	const std::string &	file,
		const TLRI< TR > &	Cs
	)

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read_coulomb_mat_general()

template<typename TR >

TLRI< TR > RI_Benchmark::read_coulomb_mat_general	(	const std::string &	file,
		const TLRI< TR > &	Cs
	)

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slice_psi()

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  )

inline

slice the psi from wfc_ks of all the k-points, some bands, some basis functions

Returns

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split_Ds()

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
	)

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