LR::HSolver Namespace Reference

Functions
template<typename T >
void	print_eigs (const std::vector< T > &eigs, const std::string &label="", const double factor=1.0)
template<typename T , typename THamilt >
void	solve (const THamilt &hm, T *psi, const int &dim, const int &nband, double *eig, const std::string method, const Real< T > &diag_ethr, const std::vector< Real< T > > &precondition, const bool hermitian=true)
	eigensolver for common Hamilt

Function Documentation

print_eigs()

template<typename T >

void LR::HSolver::print_eigs ( const std::vector< T > &  eigs, const std::string &  label = "", const double  factor = 1.0  )

inline

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solve()

template<typename T , typename THamilt >

void LR::HSolver::solve	(	const THamilt &	hm,
		T *	psi,
		const int &	dim,
		const int &	nband,
		double *	eig,
		const std::string	method,
		const Real< T > &	diag_ethr,
		const std::vector< Real< T > > &	precondition,
		const bool	hermitian = true
	)

eigensolver for common Hamilt

Parameters

dim	local leading dimension (or nbasis)
nband	nstates in LR-TDDFT, not (nocc+nvirt)
diag_ethr	threshold for diagonalization

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