#include <sto_iter.h>

Collaboration diagram for Stochastic_Iter< T, Device >:

Public Member Functions
	Stochastic_Iter ()

	~Stochastic_Iter ()

void	init (K_Vectors pkv_in, ModulePW::PW_Basis_K wfc_basis, Stochastic_WF< T, Device > &stowf, StoChe< Real, Device > &stoche, hamilt::HamiltSdftPW< T, Device > *p_hamilt_sto)
	init for iteration process of SDFT

void	sum_stoeband (Stochastic_WF< T, Device > &stowf, elecstate::ElecStatePW< T, Device > pes, hamilt::Hamilt< T, Device > pHamilt, ModulePW::PW_Basis_K *wfc_basis)
	sum demet and eband energies for each k point and each band

void	cal_storho (const UnitCell &ucell, Stochastic_WF< T, Device > &stowf, elecstate::ElecStatePW< T, Device > pes, ModulePW::PW_Basis_K wfc_basis)
	calculate the density

double	calne (elecstate::ElecState *pes)
	calculate total number of electrons

void	itermu (const int iter, elecstate::ElecState *pes)
	solve ne(mu) = ne_target and get chemical potential mu

void	orthog (const int &ik, psi::Psi< T, Device > &psi, Stochastic_WF< T, Device > &stowf)
	orthogonalize stochastic wave functions with KS wave functions

void	checkemm (const int &ik, const int istep, const int iter, Stochastic_WF< T, Device > &stowf)
	check emax and emin

void	check_precision (const double ref, const double thr, const std::string info)
	check precision of Chebyshev expansion

void	calHsqrtchi (Stochastic_WF< T, Device > &stowf)

void	calPn (const int &ik, Stochastic_WF< T, Device > &stowf)

void	calTnchi_ik (const int &ik, Stochastic_WF< T, Device > &stowf)

Public Attributes
ModuleBase::Chebyshev< double, Device > *	p_che = nullptr

Sto_Func< double >	stofunc

hamilt::HamiltSdftPW< T, Device > *	p_hamilt_sto = nullptr

double	mu0

bool	change

double	targetne =0.0

Real *	spolyv = nullptr

Real *	spolyv_cpu = nullptr

int *	nchip = nullptr

bool	check = false

double	th_ne =0.0

double	KS_ne =0.0

int	method

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

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

using	setmem_var_op = base_device::memory::set_memory_op< Real, Device >

using	syncmem_var_h2d_op = base_device::memory::synchronize_memory_op< Real, Device, base_device::DEVICE_CPU >

using	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< Real, base_device::DEVICE_CPU, Device >

using	cpymem_complex_op = base_device::memory::synchronize_memory_op< T, Device, Device >

using	resmem_var_op = base_device::memory::resize_memory_op< Real, Device >

using	delmem_var_op = base_device::memory::delete_memory_op< Real, Device >

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	castmem_d2z_op = base_device::memory::cast_memory_op< T, Real, Device, Device >

using	castmem_var_d2h_op = base_device::memory::cast_memory_op< double, Real, base_device::DEVICE_CPU, Device >

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

Private Member Functions
void	dot (const int &n, const Real x, const int &incx, const Real y, const int &incy, Real &result)
	return cpu dot result

Private Attributes
K_Vectors *	pkv =nullptr

const Device *	ctx = {}

const base_device::DEVICE_CPU *	cpu_ctx = {}

Member Typedef Documentation

◆ castmem_d2z_op

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

using Stochastic_Iter< T, Device >::castmem_d2z_op = base_device::memory::cast_memory_op<T, Real, Device, Device>

private

◆ castmem_var_d2h_op

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

using Stochastic_Iter< T, Device >::castmem_var_d2h_op = base_device::memory::cast_memory_op<double, Real, base_device::DEVICE_CPU, Device>

private

◆ cpymem_complex_op

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

using Stochastic_Iter< T, Device >::cpymem_complex_op = base_device::memory::synchronize_memory_op<T, Device, Device>

private

◆ ct_Device

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

using Stochastic_Iter< T, Device >::ct_Device = typename container::PsiToContainer<Device>::type

private

◆ delmem_complex_op

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

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

private

◆ delmem_var_op

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

using Stochastic_Iter< T, Device >::delmem_var_op = base_device::memory::delete_memory_op<Real, Device>

private

◆ gemv_op

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

using Stochastic_Iter< T, Device >::gemv_op = ModuleBase::gemv_op<T, Device>

private

◆ Real

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

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

private

◆ resmem_complex_op

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

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

private

◆ resmem_var_op

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

using Stochastic_Iter< T, Device >::resmem_var_op = base_device::memory::resize_memory_op<Real, Device>

private

◆ setmem_var_op

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

using Stochastic_Iter< T, Device >::setmem_var_op = base_device::memory::set_memory_op<Real, Device>

private

◆ syncmem_var_d2h_op

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

using Stochastic_Iter< T, Device >::syncmem_var_d2h_op = base_device::memory::synchronize_memory_op<Real, base_device::DEVICE_CPU, Device>

private

◆ syncmem_var_h2d_op

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

using Stochastic_Iter< T, Device >::syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<Real, Device, base_device::DEVICE_CPU>

private

Constructor & Destructor Documentation

◆ Stochastic_Iter()

template<typename T , typename Device >

Stochastic_Iter< T, Device >::Stochastic_Iter ( )

◆ ~Stochastic_Iter()

template<typename T , typename Device >

Stochastic_Iter< T, Device >::~Stochastic_Iter ( )

Member Function Documentation

◆ cal_storho()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::cal_storho	(	const UnitCell &	ucell,
		Stochastic_WF< T, Device > &	stowf,
		elecstate::ElecStatePW< T, Device > *	pes,
		ModulePW::PW_Basis_K *	wfc_basis
	)

calculate the density

Parameters

ucell	reference to unit cell
stowf	stochastic wave function
pes	elecstate
wfc_basis	wfc pw basis

◆ calHsqrtchi()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::calHsqrtchi ( Stochastic_WF< T, Device > & stowf )

◆ calne()

template<typename T , typename Device >

double Stochastic_Iter< T, Device >::calne ( elecstate::ElecState * pes )

calculate total number of electrons

Parameters

pes elecstate

Returns: double

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◆ calPn()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::calPn	(	const int &	ik,
		Stochastic_WF< T, Device > &	stowf
	)

◆ calTnchi_ik()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::calTnchi_ik	(	const int &	ik,
		Stochastic_WF< T, Device > &	stowf
	)

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◆ check_precision()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::check_precision	(	const double	ref,
		const double	thr,
		const std::string	info
	)

check precision of Chebyshev expansion

Parameters

ref	reference value
thr	threshold
info	information

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◆ checkemm()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::checkemm	(	const int &	ik,
		const int	istep,
		const int	iter,
		Stochastic_WF< T, Device > &	stowf
	)

check emax and emin

Parameters

ik	k point index
istep	ion step index
iter	scf iteration index
stowf	stochastic wave functions

◆ dot()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::dot	(	const int &	n,
		const Real *	x,
		const int &	incx,
		const Real *	y,
		const int &	incy,
		Real &	result
	)

private

return cpu dot result

Parameters

x	[Device]
y	[Device]
result	[CPU] dot result

◆ init()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::init	(	K_Vectors *	pkv_in,
		ModulePW::PW_Basis_K *	wfc_basis,
		Stochastic_WF< T, Device > &	stowf,
		StoChe< Real, Device > &	stoche,
		hamilt::HamiltSdftPW< T, Device > *	p_hamilt_sto
	)

init for iteration process of SDFT

Parameters

method_in	1: slow 2: fast but cost much memories
pkv_in	K_Vectors
wfc_basis	wfc pw basis
stowf	stochastic wave function
stoche	Chebyshev expansion for sDFT
p_hamilt_sto	hamiltonian for sDFT

◆ itermu()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::itermu	(	const int	iter,
		elecstate::ElecState *	pes
	)

solve ne(mu) = ne_target and get chemical potential mu

Parameters

iter	scf iteration index
pes	elecstate

◆ orthog()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::orthog	(	const int &	ik,
		psi::Psi< T, Device > &	psi,
		Stochastic_WF< T, Device > &	stowf
	)

orthogonalize stochastic wave functions with KS wave functions

Parameters

ik	k point index
psi	KS wave functions
stowf	stochastic wave functions

◆ sum_stoeband()

template<typename T , typename Device >

void Stochastic_Iter< T, Device >::sum_stoeband	(	Stochastic_WF< T, Device > &	stowf,
		elecstate::ElecStatePW< T, Device > *	pes,
		hamilt::Hamilt< T, Device > *	pHamilt,
		ModulePW::PW_Basis_K *	wfc_basis
	)

sum demet and eband energies for each k point and each band

Parameters

stowf	stochastic wave function
pes	elecstate
pHamilt	hamiltonian
wfc_basis	wfc pw basis

Member Data Documentation

◆ change

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

bool Stochastic_Iter< T, Device >::change

◆ check

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

bool Stochastic_Iter< T, Device >::check = false

◆ cpu_ctx

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

const base_device::DEVICE_CPU* Stochastic_Iter< T, Device >::cpu_ctx = {}

private

◆ ctx

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

const Device* Stochastic_Iter< T, Device >::ctx = {}

private

◆ KS_ne

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

double Stochastic_Iter< T, Device >::KS_ne =0.0

◆ method

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

int Stochastic_Iter< T, Device >::method

◆ mu0

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

double Stochastic_Iter< T, Device >::mu0

◆ nchip

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

int* Stochastic_Iter< T, Device >::nchip = nullptr

◆ p_che

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

ModuleBase::Chebyshev<double, Device>* Stochastic_Iter< T, Device >::p_che = nullptr

◆ p_hamilt_sto

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

hamilt::HamiltSdftPW<T, Device>* Stochastic_Iter< T, Device >::p_hamilt_sto = nullptr

◆ pkv

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

K_Vectors* Stochastic_Iter< T, Device >::pkv =nullptr

private

◆ spolyv

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

Real* Stochastic_Iter< T, Device >::spolyv = nullptr

◆ spolyv_cpu

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

Real* Stochastic_Iter< T, Device >::spolyv_cpu = nullptr

◆ stofunc

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

Sto_Func<double> Stochastic_Iter< T, Device >::stofunc

◆ targetne

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

double Stochastic_Iter< T, Device >::targetne =0.0

◆ th_ne

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

double Stochastic_Iter< T, Device >::th_ne =0.0

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_iter.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/test_hsolver_sdft.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_iter.cpp

Public Member Functions

Public Attributes

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ castmem_d2z_op

◆ castmem_var_d2h_op

◆ cpymem_complex_op

◆ ct_Device

◆ delmem_complex_op

◆ delmem_var_op

◆ gemv_op

◆ Real

◆ resmem_complex_op

◆ resmem_var_op

◆ setmem_var_op

◆ syncmem_var_d2h_op

◆ syncmem_var_h2d_op

Constructor & Destructor Documentation

◆ Stochastic_Iter()

◆ ~Stochastic_Iter()

Member Function Documentation

◆ cal_storho()

◆ calHsqrtchi()

◆ calne()

◆ calPn()

◆ calTnchi_ik()

◆ check_precision()

◆ checkemm()

◆ dot()

◆ init()

◆ itermu()

◆ orthog()

◆ sum_stoeband()

Member Data Documentation

◆ change

◆ check

◆ cpu_ctx

◆ ctx

◆ KS_ne

◆ method

◆ mu0

◆ nchip

◆ p_che

◆ p_hamilt_sto

◆ pkv

◆ spolyv

◆ spolyv_cpu

◆ stofunc

◆ targetne

◆ th_ne