#include <diago_cg.h>

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

Public Types
using	Func = std::function< void(const ct::Tensor &, ct::Tensor &)>

Public Member Functions
	DiagoCG (const std::string &basis_type, const std::string &calculation)

	DiagoCG (const std::string &basis_type, const std::string &calculation, const bool &need_subspace, const Func &subspace_func, const Real &pw_diag_thr, const int &pw_diag_nmax, const int &nproc_in_pool)

	~DiagoCG ()

void	diag (const Func &hpsi_func, const Func &spsi_func, ct::Tensor &psi, ct::Tensor &eigen, const std::vector< double > &ethr_band, const ct::Tensor &prec={})

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

using	ct_Device = typename ct::PsiToContainer< Device >::type

using	dot_real_op = ModuleBase::dot_real_op< T, Device >

Private Member Functions
void	calc_grad (const ct::Tensor &prec, ct::Tensor &grad, ct::Tensor &hphi, ct::Tensor &sphi, ct::Tensor &pphi)

void	orth_grad (const ct::Tensor &psi, const int &m, ct::Tensor &grad, ct::Tensor &scg, ct::Tensor &lagrange)

void	calc_gamma_cg (const int &iter, const Real &cg_norm, const Real &theta, const ct::Tensor &prec, const ct::Tensor &scg, const ct::Tensor &grad, const ct::Tensor &phi_m, Real &gg_last, ct::Tensor &g0, ct::Tensor &cg)

bool	update_psi (const ct::Tensor &pphi, const ct::Tensor &cg, const ct::Tensor &scg, const double &ethreshold, Real &cg_norm, Real &theta, Real &eigen, ct::Tensor &phi_m, ct::Tensor &sphi, ct::Tensor &hphi)

void	schmit_orth (const int &m, const ct::Tensor &psi, const ct::Tensor &sphi, ct::Tensor &phi_m)

void	diag_mock (const ct::Tensor &prec, ct::Tensor &psi, ct::Tensor &eigen, const std::vector< double > &ethr_band)

bool	test_exit_cond (const int &ntry, const int &notconv) const

Private Attributes
Device *	ctx_ = {}

int	notconv_ = 0

int	n_band_ = 0

int	n_basis_ = 0
	col size for input psi matrix

int	avg_iter_ = 0
	average iteration steps for cg diagonalization

Real	pw_diag_thr_ = 1e-5
	threshold for cg diagonalization

int	pw_diag_nmax_ = 0
	maximum iteration steps for cg diagonalization

int	nproc_in_pool_ = 0
	number of processors in a node

std::string	basis_type_ = {}
	basis_type of psi

std::string	calculation_ = {}
	calculation type of ABACUS

bool	need_subspace_ = false

std::function< void(const ct::Tensor &, ct::Tensor &)>	hpsi_func_ = nullptr
	A function object that performs the hPsi calculation.

std::function< void(const ct::Tensor &, ct::Tensor &)>	spsi_func_ = nullptr
	A function object that performs the sPsi calculation.

std::function< void(const ct::Tensor &, ct::Tensor &)>	subspace_func_ = nullptr
	A function object that performs the subspace calculation.

const T *	one_ = nullptr

const T *	zero_ = nullptr

const T *	neg_one_ = nullptr

Member Typedef Documentation

◆ ct_Device

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

using hsolver::DiagoCG< T, Device >::ct_Device = typename ct::PsiToContainer<Device>::type

private

◆ dot_real_op

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

using hsolver::DiagoCG< T, Device >::dot_real_op = ModuleBase::dot_real_op<T, Device>

private

◆ Func

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

using hsolver::DiagoCG< T, Device >::Func = std::function<void(const ct::Tensor&, ct::Tensor&)>

◆ Real

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

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

private

Constructor & Destructor Documentation

◆ DiagoCG() [1/2]

template<typename T , typename Device >

hsolver::DiagoCG< T, Device >::DiagoCG	(	const std::string &	basis_type,
		const std::string &	calculation
	)

◆ DiagoCG() [2/2]

template<typename T , typename Device >

hsolver::DiagoCG< T, Device >::DiagoCG	(	const std::string &	basis_type,
		const std::string &	calculation,
		const bool &	need_subspace,
		const Func &	subspace_func,
		const Real &	pw_diag_thr,
		const int &	pw_diag_nmax,
		const int &	nproc_in_pool
	)

◆ ~DiagoCG()

template<typename T , typename Device >

hsolver::DiagoCG< T, Device >::~DiagoCG ( )

Member Function Documentation

◆ calc_gamma_cg()

template<typename T , typename Device >

void DiagoCG::calc_gamma_cg	(	const int &	iter,
		const Real &	cg_norm,
		const Real &	theta,
		const ct::Tensor &	prec,
		const ct::Tensor &	scg,
		const ct::Tensor &	grad,
		const ct::Tensor &	phi_m,
		Real &	gg_last,
		ct::Tensor &	g0,
		ct::Tensor &	cg
	)

private

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◆ calc_grad()

template<typename T , typename Device >

void DiagoCG::calc_grad	(	const ct::Tensor &	prec,
		ct::Tensor &	grad,
		ct::Tensor &	hphi,
		ct::Tensor &	sphi,
		ct::Tensor &	pphi
	)

private

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◆ diag()

template<typename T , typename Device >

void hsolver::DiagoCG< T, Device >::diag	(	const Func &	hpsi_func,
		const Func &	spsi_func,
		ct::Tensor &	psi,
		ct::Tensor &	eigen,
		const std::vector< double > &	ethr_band,
		const ct::Tensor &	prec = `{}`
	)

record the times of trying iterative diagonalization

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◆ diag_mock()

template<typename T , typename Device >

void DiagoCG::diag_mock	(	const ct::Tensor &	prec,
		ct::Tensor &	psi,
		ct::Tensor &	eigen,
		const std::vector< double > &	ethr_band
	)

private

out : record for states of convergence

initialize variables

record for how many loops in cg convergence

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◆ orth_grad()

template<typename T , typename Device >

void DiagoCG::orth_grad	(	const ct::Tensor &	psi,
		const int &	m,
		ct::Tensor &	grad,
		ct::Tensor &	scg,
		ct::Tensor &	lagrange
	)

private

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◆ schmit_orth()

template<typename T , typename Device >

void DiagoCG::schmit_orth	(	const int &	m,
		const ct::Tensor &	psi,
		const ct::Tensor &	sphi,
		ct::Tensor &	phi_m
	)

private

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◆ test_exit_cond()

template<typename T , typename Device >

bool DiagoCG::test_exit_cond	(	const int &	ntry,
		const int &	notconv
	)		const

private

◆ update_psi()

template<typename T , typename Device >

bool DiagoCG::update_psi	(	const ct::Tensor &	pphi,
		const ct::Tensor &	cg,
		const ct::Tensor &	scg,
		const double &	ethreshold,
		Real &	cg_norm,
		Real &	theta,
		Real &	eigen,
		ct::Tensor &	phi_m,
		ct::Tensor &	sphi,
		ct::Tensor &	hphi
	)

private

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Member Data Documentation

◆ avg_iter_

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

int hsolver::DiagoCG< T, Device >::avg_iter_ = 0

private

average iteration steps for cg diagonalization

◆ basis_type_

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

std::string hsolver::DiagoCG< T, Device >::basis_type_ = {}

private

basis_type of psi

◆ calculation_

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

std::string hsolver::DiagoCG< T, Device >::calculation_ = {}

private

calculation type of ABACUS

◆ ctx_

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

Device* hsolver::DiagoCG< T, Device >::ctx_ = {}

private

◆ hpsi_func_

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

std::function<void(const ct::Tensor&, ct::Tensor&)> hsolver::DiagoCG< T, Device >::hpsi_func_ = nullptr

private

A function object that performs the hPsi calculation.

◆ n_band_

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

int hsolver::DiagoCG< T, Device >::n_band_ = 0

private

inside variables and vectors, used by inside functions. row size for input psi matrix

◆ n_basis_

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

int hsolver::DiagoCG< T, Device >::n_basis_ = 0

private

col size for input psi matrix

◆ need_subspace_

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

bool hsolver::DiagoCG< T, Device >::need_subspace_ = false

private

◆ neg_one_

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

const T * hsolver::DiagoCG< T, Device >::neg_one_ = nullptr

private

◆ notconv_

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

int hsolver::DiagoCG< T, Device >::notconv_ = 0

private

static variables, used for passing control variables record for how many bands not have convergence eigenvalues

◆ nproc_in_pool_

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

int hsolver::DiagoCG< T, Device >::nproc_in_pool_ = 0

private

number of processors in a node

◆ one_

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

const T* hsolver::DiagoCG< T, Device >::one_ = nullptr

private

◆ pw_diag_nmax_

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

int hsolver::DiagoCG< T, Device >::pw_diag_nmax_ = 0

private

maximum iteration steps for cg diagonalization

◆ pw_diag_thr_

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

Real hsolver::DiagoCG< T, Device >::pw_diag_thr_ = 1e-5

private

threshold for cg diagonalization

◆ spsi_func_

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

std::function<void(const ct::Tensor&, ct::Tensor&)> hsolver::DiagoCG< T, Device >::spsi_func_ = nullptr

private

A function object that performs the sPsi calculation.

◆ subspace_func_

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

std::function<void(const ct::Tensor&, ct::Tensor&)> hsolver::DiagoCG< T, Device >::subspace_func_ = nullptr

private

A function object that performs the subspace calculation.

◆ zero_

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

const T * hsolver::DiagoCG< T, Device >::zero_ = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/diago_cg.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/diago_cg.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_pw_sup.h

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ ct_Device

◆ dot_real_op

◆ Func

◆ Real

Constructor & Destructor Documentation

◆ DiagoCG() [1/2]

◆ DiagoCG() [2/2]

◆ ~DiagoCG()

Member Function Documentation

◆ calc_gamma_cg()

◆ calc_grad()

◆ diag()

◆ diag_mock()

◆ orth_grad()

◆ schmit_orth()

◆ test_exit_cond()

◆ update_psi()

Member Data Documentation

◆ avg_iter_

◆ basis_type_

◆ calculation_

◆ ctx_

◆ hpsi_func_

◆ n_band_

◆ n_basis_

◆ need_subspace_

◆ neg_one_

◆ notconv_

◆ nproc_in_pool_

◆ one_

◆ pw_diag_nmax_

◆ pw_diag_thr_

◆ spsi_func_

◆ subspace_func_

◆ zero_