Stochastic_WF< T, Device > Class Template Reference

#include <sto_wf.h>

Collaboration diagram for Stochastic_WF< T, Device >:

Public Member Functions
	Stochastic_WF ()
	~Stochastic_WF ()
void	init (K_Vectors *p_kv, const int npwx_in)
void	allocate_chiallorder (const int &norder)
void	clean_chiallorder ()
void	init_sto_orbitals (const int seed_in)
void	init_sto_orbitals_Ecut (const int seed_in, const K_Vectors &kv, const ModulePW::PW_Basis_K &wfcpw, const int max_ecut)
void	allocate_chi0 ()
void	update_sto_orbitals (const int seed_in)
void	init_com_orbitals ()
void	sync_chi0 ()

Public Attributes
psi::Psi< T, base_device::DEVICE_CPU > *	chi0_cpu = nullptr
psi::Psi< T, Device > *	chi0 = nullptr
psi::Psi< T, Device > *	chiortho = nullptr
psi::Psi< T, Device > *	shchi = nullptr
int	nchi = 0
	Total number of stochatic obitals.
int *	nchip = nullptr
	The number of stochatic orbitals in current process of each k point.
int	nchip_max = 0
	Max number of stochastic orbitals among all k points.
int	nks = 0
	number of k-points
int	npwx = 0
	max ngk[ik] in all processors
int	nbands_diag = 0
	number of bands obtained from diagonalization
int	nbands_total = 0
	number of bands in total, nbands_total=nchi+nbands_diag;
std::vector< int >	ngk
	ngk in klist
psi::Psi< T, Device > *	chiallorder = nullptr

Protected Types
using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >
using	syncmem_h2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >

Member Typedef Documentation

setmem_complex_op

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

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

protected

syncmem_h2d_op

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

using Stochastic_WF< T, Device >::syncmem_h2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>

protected

Constructor & Destructor Documentation

Stochastic_WF()

template<typename T , typename Device >

Stochastic_WF< T, Device >::Stochastic_WF

(

)

~Stochastic_WF()

template<typename T , typename Device >

Stochastic_WF< T, Device >::~Stochastic_WF

(

)

Member Function Documentation

allocate_chi0()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::allocate_chi0

(

)

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allocate_chiallorder()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::allocate_chiallorder

(

const int &

norder

)

clean_chiallorder()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::clean_chiallorder

(

)

init()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::init	(	K_Vectors *	p_kv,
		const int	npwx_in
	)

init_com_orbitals()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::init_com_orbitals

(

)

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init_sto_orbitals()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::init_sto_orbitals

(

const int

seed_in

)

init_sto_orbitals_Ecut()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::init_sto_orbitals_Ecut	(	const int	seed_in,
		const K_Vectors &	kv,
		const ModulePW::PW_Basis_K &	wfcpw,
		const int	max_ecut
	)

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sync_chi0()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::sync_chi0

(

)

update_sto_orbitals()

template<typename T , typename Device >

void Stochastic_WF< T, Device >::update_sto_orbitals

(

const int

seed_in

)

Member Data Documentation

chi0

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

psi::Psi<T, Device>* Stochastic_WF< T, Device >::chi0 = nullptr

chi0_cpu

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

psi::Psi<T, base_device::DEVICE_CPU>* Stochastic_WF< T, Device >::chi0_cpu = nullptr

chiallorder

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

psi::Psi<T, Device>* Stochastic_WF< T, Device >::chiallorder = nullptr

chiortho

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

psi::Psi<T, Device>* Stochastic_WF< T, Device >::chiortho = nullptr

nbands_diag

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

int Stochastic_WF< T, Device >::nbands_diag = 0

number of bands obtained from diagonalization

nbands_total

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

int Stochastic_WF< T, Device >::nbands_total = 0

number of bands in total, nbands_total=nchi+nbands_diag;

nchi

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

int Stochastic_WF< T, Device >::nchi = 0

Total number of stochatic obitals.

nchip

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

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

The number of stochatic orbitals in current process of each k point.

nchip_max

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

int Stochastic_WF< T, Device >::nchip_max = 0

Max number of stochastic orbitals among all k points.

ngk

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

std::vector<int> Stochastic_WF< T, Device >::ngk

ngk in klist

nks

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

int Stochastic_WF< T, Device >::nks = 0

number of k-points

npwx

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

int Stochastic_WF< T, Device >::npwx = 0

max ngk[ik] in all processors

shchi

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

psi::Psi<T, Device>* Stochastic_WF< T, Device >::shchi = nullptr

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_wf.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_supplementary_mock.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_wf.cpp