hsolver::HSolverLCAO< T, Device > Class Template Reference

#include <hsolver_lcao.h>

Collaboration diagram for hsolver::HSolverLCAO< T, Device >:

Public Member Functions
	HSolverLCAO (const Parallel_Orbitals *ParaV_in, std::string method_in)
void	solve (hamilt::Hamilt< T > *pHamilt, psi::Psi< T > &psi, elecstate::ElecState *pes, const bool skip_charge)

Private Member Functions
void	hamiltSolvePsiK (hamilt::Hamilt< T > *hm, psi::Psi< T > &psi, double *eigenvalue)
void	parakSolve (hamilt::Hamilt< T > *pHamilt, psi::Psi< T > &psi, elecstate::ElecState *pes, int kpar)

Private Attributes
const Parallel_Orbitals *	ParaV
const std::string	method

Constructor & Destructor Documentation

HSolverLCAO()

template<typename T , typename Device = base_device::DEVICE_CPU>

hsolver::HSolverLCAO< T, Device >::HSolverLCAO ( const Parallel_Orbitals *  ParaV_in, std::string  method_in  )

inline

Member Function Documentation

hamiltSolvePsiK()

template<typename T , typename Device >

void hsolver::HSolverLCAO< T, Device >::hamiltSolvePsiK ( hamilt::Hamilt< T > *  hm, psi::Psi< T > &  psi, double *  eigenvalue  )

private

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parakSolve()

template<typename T , typename Device >

void hsolver::HSolverLCAO< T, Device >::parakSolve ( hamilt::Hamilt< T > *  pHamilt, psi::Psi< T > &  psi, elecstate::ElecState *  pes, int  kpar  )

private

set psi_pool

Loop over k points for solve Hamiltonian to charge density

global index of k point

local psi in pool

solve eigenvector and eigenvalue for H(k)

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solve()

template<typename T , typename Device >

void hsolver::HSolverLCAO< T, Device >::solve	(	hamilt::Hamilt< T > *	pHamilt,
		psi::Psi< T > &	psi,
		elecstate::ElecState *	pes,
		const bool	skip_charge
	)

Loop over k points for solve Hamiltonian to eigenpairs(eigenvalues and eigenvectors).

update H(k) for each k point

find psi pointer for each k point

solve eigenvector and eigenvalue for H(k)

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Member Data Documentation

method

template<typename T , typename Device = base_device::DEVICE_CPU>

const std::string hsolver::HSolverLCAO< T, Device >::method

private

ParaV

template<typename T , typename Device = base_device::DEVICE_CPU>

const Parallel_Orbitals* hsolver::HSolverLCAO< T, Device >::ParaV

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/hsolver_lcao.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/hsolver_lcao.cpp