LR::HamiltLR< T > Class Template Reference

#include <hamilt_casida.h>

Collaboration diagram for LR::HamiltLR< T >:

Public Member Functions
template<typename TGint >
	HamiltLR (std::string &xc_kernel, const int &nspin, const int &naos, const std::vector< int > &nocc, const std::vector< int > &nvirt, const UnitCell &ucell_in, const std::vector< double > &orb_cutoff, const Grid_Driver &gd_in, const psi::Psi< T > &psi_ks_in, const ModuleBase::matrix &eig_ks, TGint *gint_in, std::weak_ptr< PotHxcLR > pot_in, const K_Vectors &kv_in, const std::vector< Parallel_2D > &pX_in, const Parallel_2D &pc_in, const Parallel_Orbitals &pmat_in, const std::string &spin_type, const std::string &ri_hartree_benchmark="none", const std::vector< int > &aims_nbasis={})
	~HamiltLR ()
std::vector< T >	matrix () const
void	hPsi (const T *const psi_in, T *const hpsi, const int ld_psi, const int &nband) const
void	global2local (T *lvec, const T *gvec, const int &nband) const

Private Member Functions
T	one () const
double	one () const
std::complex< double >	one () const

Private Attributes
const std::vector< int > &	nocc
const std::vector< int > &	nvirt
const int	nspin = 1
const int	nk = 1
const bool	tdm_sym = false
	whether to symmetrize the transition density matrix
const std::vector< Parallel_2D > &	pX
std::unique_ptr< elecstate::DensityMatrix< T, T > >	DM_trans
hamilt::Operator< T, base_device::DEVICE_CPU > *	ops = nullptr
	first node operator, add operations from each operators
std::function< void(const int &, const T *const)>	cal_dm_trans

Constructor & Destructor Documentation

HamiltLR()

template<typename T >

template<typename TGint >

LR::HamiltLR< T >::HamiltLR ( std::string &  xc_kernel, const int &  nspin, const int &  naos, const std::vector< int > &  nocc, const std::vector< int > &  nvirt, const UnitCell &  ucell_in, const std::vector< double > &  orb_cutoff, const Grid_Driver &  gd_in, const psi::Psi< T > &  psi_ks_in, const ModuleBase::matrix &  eig_ks, TGint *  gint_in, std::weak_ptr< PotHxcLR >  pot_in, const K_Vectors &  kv_in, const std::vector< Parallel_2D > &  pX_in, const Parallel_2D &  pc_in, const Parallel_Orbitals &  pmat_in, const std::string &  spin_type, const std::string &  ri_hartree_benchmark = "none", const std::vector< int > &  aims_nbasis = {}  )

inline

~HamiltLR()

template<typename T >

LR::HamiltLR< T >::~HamiltLR ( )

inline

Member Function Documentation

global2local()

template<typename T >

void LR::HamiltLR< T >::global2local ( T *  lvec, const T *  gvec, const int &  nband  ) const

inline

hPsi()

template<typename T >

void LR::HamiltLR< T >::hPsi ( const T *const  psi_in, T *const  hpsi, const int  ld_psi, const int &  nband  ) const

inline

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matrix()

template<typename T >

std::vector< T > LR::HamiltLR< T >::matrix

(

)

const

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one() [1/3]

double LR::HamiltLR< double >::one ( ) const

private

one() [2/3]

std::complex< double > LR::HamiltLR< std::complex< double > >::one ( ) const

private

one() [3/3]

template<typename T >

T LR::HamiltLR< T >::one ( ) const

private

Member Data Documentation

cal_dm_trans

template<typename T >

std::function<void(const int&, const T* const)> LR::HamiltLR< T >::cal_dm_trans

private

DM_trans

template<typename T >

std::unique_ptr<elecstate::DensityMatrix<T, T> > LR::HamiltLR< T >::DM_trans

private

transition density matrix in AO representation calculate on the same address for each bands, and commonly used by all the operators

nk

template<typename T >

const int LR::HamiltLR< T >::nk = 1

private

nocc

template<typename T >

const std::vector<int>& LR::HamiltLR< T >::nocc

private

nspin

template<typename T >

const int LR::HamiltLR< T >::nspin = 1

private

nvirt

template<typename T >

const std::vector<int>& LR::HamiltLR< T >::nvirt

private

ops

template<typename T >

hamilt::Operator<T, base_device::DEVICE_CPU>* LR::HamiltLR< T >::ops = nullptr

private

first node operator, add operations from each operators

pX

template<typename T >

const std::vector<Parallel_2D>& LR::HamiltLR< T >::pX

private

tdm_sym

template<typename T >

const bool LR::HamiltLR< T >::tdm_sym = false

private

whether to symmetrize the transition density matrix

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/hamilt_casida.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/hamilt_casida.cpp