#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_paw_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

const std::string	calculation_type

const std::string	basis_type

const std::string	method

const bool	use_paw

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_paw_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

wrap hpsi into lambda function, Matrix \times blockvector

wrap spsi into lambda function, Matrix \times blockvector spsi(X, SX, ld, nvec) ld is leading dimension of psi and spsi

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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_paw

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

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

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

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_paw

◆ use_uspp

◆ wfc_basis