#include <hsolver_pw.h>

Inheritance diagram for hsolver::HSolverPW< T, Device >:

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

Public Member Functions
	HSolverPW (ModulePW::PW_Basis_K *wfc_basis_in, const std::string calculation_type_in, const std::string basis_type_in, const std::string method_in, const bool use_uspp_in, const int nspin_in, const int scf_iter_in, const int diag_iter_max_in, const double diag_thr_in, const bool need_subspace_in, const bool use_k_continuity_in=false)

void	solve (hamilt::Hamilt< T, Device > pHamilt, psi::Psi< T, Device > &psi, elecstate::ElecState pes, double *out_eigenvalues, const int rank_in_pool_in, const int nproc_in_pool_in, const bool skip_charge, const double tpiba, const int nat)
	solve function for pw

Protected Types
using	Real = typename GetTypeReal< T >::type

using	resmem_complex_op = base_device::memory::resize_memory_op< T, Device >

using	delmem_complex_op = base_device::memory::delete_memory_op< T, Device >

using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >

Protected Member Functions
void	hamiltSolvePsiK (hamilt::Hamilt< T, Device > hm, psi::Psi< T, Device > &psi, std::vector< Real > &pre_condition, Real eigenvalue, const int &nk_nums)

void	update_precondition (std::vector< Real > &h_diag, const int ik, const int npw, const Real vl_of_0)

void	output_iterInfo ()

Protected Attributes
ModulePW::PW_Basis_K *	wfc_basis = nullptr

const std::string	calculation_type

const std::string	basis_type

const std::string	method

const bool	use_uspp

const int	nspin

const int	scf_iter

const int	diag_iter_max

const double	diag_thr

const bool	need_subspace

const bool	use_k_continuity

Device *	ctx = {}

int	rank_in_pool = 0

int	nproc_in_pool = 1

std::vector< double >	ethr_band

Private Member Functions
void	cal_smooth_ethr (const double &wk, const double *wg, const double &ethr, std::vector< double > &ethrs)
	calculate the threshold for iterative-diagonalization for each band

void	build_k_neighbors ()

void	propagate_psi (psi::Psi< T, Device > &psi, const int from_ik, const int to_ik)

Private Attributes
std::vector< int >	k_order

std::unordered_map< int, int >	k_parent

std::vector< ModuleBase::Vector3< double > >	kvecs_c

Member Typedef Documentation

◆ delmem_complex_op

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

using hsolver::HSolverPW< T, Device >::delmem_complex_op = base_device::memory::delete_memory_op<T, Device>

protected

◆ Real

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

using hsolver::HSolverPW< T, Device >::Real = typename GetTypeReal<T>::type

protected

◆ resmem_complex_op

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

using hsolver::HSolverPW< T, Device >::resmem_complex_op = base_device::memory::resize_memory_op<T, Device>

protected

◆ setmem_complex_op

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

using hsolver::HSolverPW< T, Device >::setmem_complex_op = base_device::memory::set_memory_op<T, Device>

protected

Constructor & Destructor Documentation

◆ HSolverPW()

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

hsolver::HSolverPW< T, Device >::HSolverPW	(	ModulePW::PW_Basis_K *	wfc_basis_in,
		const std::string	calculation_type_in,
		const std::string	basis_type_in,
		const std::string	method_in,
		const bool	use_uspp_in,
		const int	nspin_in,
		const int	scf_iter_in,
		const int	diag_iter_max_in,
		const double	diag_thr_in,
		const bool	need_subspace_in,
		const bool	use_k_continuity_in = `false`
	)

inline

Member Function Documentation

◆ build_k_neighbors()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::build_k_neighbors ( )

private

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◆ cal_smooth_ethr()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::cal_smooth_ethr	(	const double &	wk,
		const double *	wg,
		const double &	ethr,
		std::vector< double > &	ethrs
	)

private

calculate the threshold for iterative-diagonalization for each band

◆ hamiltSolvePsiK()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::hamiltSolvePsiK	(	hamilt::Hamilt< T, Device > *	hm,
		psi::Psi< T, Device > &	psi,
		std::vector< Real > &	pre_condition,
		Real *	eigenvalue,
		const int &	nk_nums
	)

protected

Allow 5 tries at most. If ntry > ntry_max = 5, exit diag loop.

In non-self consistent calculation, do until totally converged. Else allow 5 eigenvecs to be NOT converged.

convergence threshold

maximum iterations

dimension of matrix

number of eigenpairs sought

leading dimension of psi

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◆ output_iterInfo()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::output_iterInfo ( )

protected

◆ propagate_psi()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::propagate_psi	(	psi::Psi< T, Device > &	psi,
		const int	from_ik,
		const int	to_ik
	)

private

◆ solve()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::solve	(	hamilt::Hamilt< T, Device > *	pHamilt,
		psi::Psi< T, Device > &	psi,
		elecstate::ElecState *	pes,
		double *	out_eigenvalues,
		const int	rank_in_pool_in,
		const int	nproc_in_pool_in,
		const bool	skip_charge,
		const double	tpiba,
		const int	nat
	)

solve function for pw

Parameters

pHamilt	interface to hamilt
psi	reference to psi
pes	interface to elecstate
method_in	dav or cg
skip_charge

calculate the contribution of Psi for charge density rho

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◆ update_precondition()

template<typename T , typename Device >

void hsolver::HSolverPW< T, Device >::update_precondition	(	std::vector< Real > &	h_diag,
		const int	ik,
		const int	npw,
		const Real	vl_of_0
	)

protected

Member Data Documentation

◆ basis_type

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

const std::string hsolver::HSolverPW< T, Device >::basis_type

protected

◆ calculation_type

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

const std::string hsolver::HSolverPW< T, Device >::calculation_type

protected

◆ ctx

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

Device* hsolver::HSolverPW< T, Device >::ctx = {}

protected

◆ diag_iter_max

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

const int hsolver::HSolverPW< T, Device >::diag_iter_max

protected

◆ diag_thr

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

const double hsolver::HSolverPW< T, Device >::diag_thr

protected

◆ ethr_band

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

std::vector<double> hsolver::HSolverPW< T, Device >::ethr_band

protected

◆ k_order

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

std::vector<int> hsolver::HSolverPW< T, Device >::k_order

private

◆ k_parent

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

std::unordered_map<int, int> hsolver::HSolverPW< T, Device >::k_parent

private

◆ kvecs_c

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

std::vector<ModuleBase::Vector3<double> > hsolver::HSolverPW< T, Device >::kvecs_c

private

◆ method

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

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

protected

◆ need_subspace

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

const bool hsolver::HSolverPW< T, Device >::need_subspace

protected

◆ nproc_in_pool

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

int hsolver::HSolverPW< T, Device >::nproc_in_pool = 1

protected

◆ nspin

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

const int hsolver::HSolverPW< T, Device >::nspin

protected

◆ rank_in_pool

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

int hsolver::HSolverPW< T, Device >::rank_in_pool = 0

protected

◆ scf_iter

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

const int hsolver::HSolverPW< T, Device >::scf_iter

protected

◆ use_k_continuity

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

const bool hsolver::HSolverPW< T, Device >::use_k_continuity

protected

◆ use_uspp

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

const bool hsolver::HSolverPW< T, Device >::use_uspp

protected

◆ wfc_basis

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

ModulePW::PW_Basis_K* hsolver::HSolverPW< T, Device >::wfc_basis = nullptr

protected

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

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

Public Member Functions

Protected Types

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ delmem_complex_op

◆ Real

◆ resmem_complex_op

◆ setmem_complex_op

Constructor & Destructor Documentation

◆ HSolverPW()

Member Function Documentation

◆ build_k_neighbors()

◆ cal_smooth_ethr()

◆ hamiltSolvePsiK()

◆ output_iterInfo()

◆ propagate_psi()

◆ solve()

◆ update_precondition()

Member Data Documentation

◆ basis_type

◆ calculation_type

◆ ctx

◆ diag_iter_max

◆ diag_thr

◆ ethr_band

◆ k_order

◆ k_parent

◆ kvecs_c

◆ method

◆ need_subspace

◆ nproc_in_pool

◆ nspin

◆ rank_in_pool

◆ scf_iter

◆ use_k_continuity

◆ use_uspp

◆ wfc_basis