LR::HamiltULR< T > Class Template Reference

#include <hamilt_ulr.hpp>

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Public Member Functions
	HamiltULR (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, Grid_Driver &gd_in, const psi::Psi< T > &psi_ks_in, const ModuleBase::matrix &eig_ks, std::vector< std::shared_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)
	~HamiltULR ()
void	hPsi (const T *const psi_in, T *const hpsi, const int ld_psi, const int &nband) const
std::vector< T >	matrix () const
void	global2local (T *lvec, const T *gvec, const int &nband) const
	copy global data (eigenvectors) to local memory

Private Attributes
const std::vector< int > &	nocc
const std::vector< int > &	nvirt
const std::vector< Parallel_2D > &	pX
const int	nk = 1
const int	ldim = 1
const int	gdim = 1
std::vector< hamilt::Operator< T > * >	ops
	4 operator lists: uu, ud, du, dd
std::unique_ptr< elecstate::DensityMatrix< T, T > >	DM_trans
std::function< void(const int &, const T *const)>	cal_dm_trans
const bool	tdm_sym = false
	whether to symmetrize the transition density matrix

Detailed Description

template<typename T>
class LR::HamiltULR< T >

Unristricted TDDFT (TDA) for open-shell systems The A matrix is diveded by 4 blocks: uu, ud, du, dd

Constructor & Destructor Documentation

HamiltULR()

template<typename T >

LR::HamiltULR< T >::HamiltULR ( 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, Grid_Driver &  gd_in, const psi::Psi< T > &  psi_ks_in, const ModuleBase::matrix &  eig_ks, std::vector< std::shared_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  )

inline

Parameters

nocc	{up, down}
nvirt	{up, down}
pX_in	{up, down}

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~HamiltULR()

template<typename T >

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

inline

Member Function Documentation

global2local()

template<typename T >

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

inline

copy global data (eigenvectors) to local memory

hPsi()

template<typename T >

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

inline

band-wise act (also works for close-shell, but not efficient)

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matrix()

template<typename T >

std::vector< T > LR::HamiltULR< T >::matrix ( ) const

inline

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Member Data Documentation

cal_dm_trans

template<typename T >

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

private

DM_trans

template<typename T >

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

private

transition density matrix in AO representation Hxc only: size=1, calculate on the same address for each bands Hxc+Exx: size=nbands, store the result of each bands for common use

gdim

template<typename T >

const int LR::HamiltULR< T >::gdim = 1

private

ldim

template<typename T >

const int LR::HamiltULR< T >::ldim = 1

private

nk

template<typename T >

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

private

nocc

template<typename T >

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

private

nvirt

template<typename T >

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

private

ops

template<typename T >

std::vector<hamilt::Operator<T>*> LR::HamiltULR< T >::ops

private

4 operator lists: uu, ud, du, dd

pX

template<typename T >

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

private

tdm_sym

template<typename T >

const bool LR::HamiltULR< 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 file:

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/hamilt_ulr.hpp