projectors::OnsiteProjector< T, Device > Class Template Reference

#include <onsite_projector.h>

Collaboration diagram for projectors::OnsiteProjector< T, Device >:

Public Member Functions
void	init_proj (const std::string &orbital_dir, const std::vector< std::string > &orb_files, const std::vector< int > &nproj, const std::vector< int > &lproj, const std::vector< int > &iproj, const std::vector< double > &onsite_r)
	initialize the radial projector for real-space projection involving operators
void	tabulate_atomic (const int ik, const char grad='n')
	calculate the onsite projectors in reciprocal space(|G+K>) for all atoms
void	overlap_proj_psi (const int npm, const std::complex< double > *ppsi)
void	read_abacus_orb (std::ifstream &ifs, std::string &elem, double &ecut, int &nr, double &dr, std::vector< int > &nzeta, std::vector< std::vector< double > > &radials, const int rank=0)
void	init (const std::string &orbital_dir, const UnitCell *ucell_in, const psi::Psi< std::complex< T >, Device > &psi, const K_Vectors &kv, const ModulePW::PW_Basis_K &pw_basis, Structure_Factor &sf, const double onsite_radius, const int nq, const double dq, const ModuleBase::matrix &wg, const ModuleBase::matrix &ekb)
void	cal_occupations (const psi::Psi< std::complex< T >, Device > *psi, const ModuleBase::matrix &wg_in)
	calculate and print the occupations of all lm orbitals
int	get_size_becp () const
std::complex< double > *	get_becp () const
std::complex< double > *	get_h_becp () const
std::complex< double > *	get_tab_atomic () const
int	get_tot_nproj () const
int	get_npw () const
int	get_npwx () const
const int &	get_nh (int iat) const
hamilt::Onsite_Proj_tools< T, Device > *	get_fs_tools () const

Static Public Member Functions
static OnsiteProjector< T, Device > *	get_instance ()
	static access to this class instance

Private Types
using	gemm_op = ModuleBase::gemm_op< std::complex< T >, Device >
	rename the operators for CPU/GPU device
using	resmem_complex_op = base_device::memory::resize_memory_op< std::complex< T >, Device >
using	resmem_complex_h_op = base_device::memory::resize_memory_op< std::complex< T >, base_device::DEVICE_CPU >
using	setmem_complex_op = base_device::memory::set_memory_op< std::complex< T >, Device >
using	delmem_complex_op = base_device::memory::delete_memory_op< std::complex< T >, Device >
using	delmem_complex_h_op = base_device::memory::delete_memory_op< std::complex< T >, base_device::DEVICE_CPU >
using	syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op< std::complex< T >, Device, base_device::DEVICE_CPU >
using	syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op< std::complex< T >, base_device::DEVICE_CPU, Device >
using	resmem_var_op = base_device::memory::resize_memory_op< T, Device >
using	resmem_var_h_op = base_device::memory::resize_memory_op< T, base_device::DEVICE_CPU >
using	setmem_var_op = base_device::memory::set_memory_op< T, Device >
using	delmem_var_op = base_device::memory::delete_memory_op< T, Device >
using	delmem_var_h_op = base_device::memory::delete_memory_op< T, base_device::DEVICE_CPU >
using	syncmem_var_h2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >
using	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< T, base_device::DEVICE_CPU, Device >
using	resmem_int_op = base_device::memory::resize_memory_op< int, Device >
using	delmem_int_op = base_device::memory::delete_memory_op< int, Device >
using	syncmem_int_h2d_op = base_device::memory::synchronize_memory_op< int, Device, base_device::DEVICE_CPU >

Private Member Functions
	OnsiteProjector ()
	~OnsiteProjector ()

Private Attributes
Device *	ctx = {}
base_device::DEVICE_CPU *	cpu_ctx = {}
base_device::AbacusDevice_t	device = {}
hamilt::Onsite_Proj_tools< T, Device > *	fs_tools = nullptr
std::complex< double > *	tab_atomic_ = nullptr
std::complex< double > *	becp = nullptr
std::complex< double > *	h_becp
int	size_becp = 0
int	size_vproj = 0
int	tot_nproj = 0
int	npw_ = 0
int	npwx_ = 0
int	ik_ = 0
std::vector< std::vector< int > >	it2ia
std::vector< double >	rgrid
std::vector< std::vector< double > >	projs
std::vector< std::vector< int > >	it2iproj
std::vector< int >	lproj
std::vector< int >	iat_nh
const UnitCell *	ucell = nullptr
const ModulePW::PW_Basis_K *	pw_basis_ = nullptr
Structure_Factor *	sf_ = nullptr
int	ntype = 0
RadialProjection::RadialProjector	rp_
std::vector< int >	irow2it_
std::vector< int >	irow2iproj_
std::vector< int >	irow2m_
std::map< std::tuple< int, int, int, int >, int >	itiaiprojm2irow_
ModuleBase::realArray	tab
ModuleBase::matrix	nhtol
bool	initialed = false

Static Private Attributes
static OnsiteProjector< T, Device > *	instance

Member Typedef Documentation

delmem_complex_h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::delmem_complex_h_op = base_device::memory::delete_memory_op<std::complex<T>, base_device::DEVICE_CPU>

private

delmem_complex_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::delmem_complex_op = base_device::memory::delete_memory_op<std::complex<T>, Device>

private

delmem_int_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::delmem_int_op = base_device::memory::delete_memory_op<int, Device>

private

delmem_var_h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::delmem_var_h_op = base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>

private

delmem_var_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::delmem_var_op = base_device::memory::delete_memory_op<T, Device>

private

gemm_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::gemm_op = ModuleBase::gemm_op<std::complex<T>, Device>

private

rename the operators for CPU/GPU device

resmem_complex_h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::resmem_complex_h_op = base_device::memory::resize_memory_op<std::complex<T>, base_device::DEVICE_CPU>

private

resmem_complex_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::resmem_complex_op = base_device::memory::resize_memory_op<std::complex<T>, Device>

private

resmem_int_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::resmem_int_op = base_device::memory::resize_memory_op<int, Device>

private

resmem_var_h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::resmem_var_h_op = base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>

private

resmem_var_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::resmem_var_op = base_device::memory::resize_memory_op<T, Device>

private

setmem_complex_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::setmem_complex_op = base_device::memory::set_memory_op<std::complex<T>, Device>

private

setmem_var_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::setmem_var_op = base_device::memory::set_memory_op<T, Device>

private

syncmem_complex_d2h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op<std::complex<T>, base_device::DEVICE_CPU, Device>

private

syncmem_complex_h2d_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op<std::complex<T>, Device, base_device::DEVICE_CPU>

private

syncmem_int_h2d_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::syncmem_int_h2d_op = base_device::memory::synchronize_memory_op<int, Device, base_device::DEVICE_CPU>

private

syncmem_var_d2h_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::syncmem_var_d2h_op = base_device::memory::synchronize_memory_op<T, base_device::DEVICE_CPU, Device>

private

syncmem_var_h2d_op

template<typename T , typename Device >

using projectors::OnsiteProjector< T, Device >::syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>

private

Constructor & Destructor Documentation

OnsiteProjector()

template<typename T , typename Device >

projectors::OnsiteProjector< T, Device >::OnsiteProjector ( )

inlineprivate

~OnsiteProjector()

template<typename T , typename Device >

projectors::OnsiteProjector< T, Device >::~OnsiteProjector ( )

private

Member Function Documentation

cal_occupations()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::cal_occupations	(	const psi::Psi< std::complex< T >, Device > *	psi,
		const ModuleBase::matrix &	wg_in
	)

calculate and print the occupations of all lm orbitals

get_becp()

template<typename T , typename Device >

std::complex< double > * projectors::OnsiteProjector< T, Device >::get_becp ( ) const

inline

get_fs_tools()

template<typename T , typename Device >

hamilt::Onsite_Proj_tools< T, Device > * projectors::OnsiteProjector< T, Device >::get_fs_tools ( ) const

inline

get_h_becp()

template<typename T , typename Device >

std::complex< double > * projectors::OnsiteProjector< T, Device >::get_h_becp ( ) const

inline

get_instance()

template<typename T , typename Device >

static OnsiteProjector< T, Device > * projectors::OnsiteProjector< T, Device >::get_instance ( )

static

static access to this class instance

Here is the caller graph for this function:

get_nh()

template<typename T , typename Device >

const int & projectors::OnsiteProjector< T, Device >::get_nh ( int  iat ) const

inline

get_npw()

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::get_npw ( ) const

inline

get_npwx()

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::get_npwx ( ) const

inline

get_size_becp()

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::get_size_becp ( ) const

inline

get_tab_atomic()

template<typename T , typename Device >

std::complex< double > * projectors::OnsiteProjector< T, Device >::get_tab_atomic ( ) const

inline

get_tot_nproj()

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::get_tot_nproj ( ) const

inline

init()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::init	(	const std::string &	orbital_dir,
		const UnitCell *	ucell_in,
		const psi::Psi< std::complex< T >, Device > &	psi,
		const K_Vectors &	kv,
		const ModulePW::PW_Basis_K &	pw_basis,
		Structure_Factor &	sf,
		const double	onsite_radius,
		const int	nq,
		const double	dq,
		const ModuleBase::matrix &	wg,
		const ModuleBase::matrix &	ekb
	)

init_proj()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::init_proj	(	const std::string &	orbital_dir,
		const std::vector< std::string > &	orb_files,
		const std::vector< int > &	nproj,
		const std::vector< int > &	lproj,
		const std::vector< int > &	iproj,
		const std::vector< double > &	onsite_r
	)

initialize the radial projector for real-space projection involving operators

Parameters

orbital_dir	You know what it is
orb_files	You know what it is
nproj	# of projectors for each type defined in UnitCell, can be zero
lproj	angular momentum for each projector
iproj	index of zeta function that each projector generated from
onsite_r	onsite-radius for all valid projectors
rgrid	[out] the radial grid shared by all projectors
projs	[out] projectors indexed by iproj
it2iproj	[out] for each type, the projector index (across all types)

overlap_proj_psi()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::overlap_proj_psi	(	const int	npm,
		const std::complex< double > *	ppsi
	)

read_abacus_orb()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::read_abacus_orb	(	std::ifstream &	ifs,
		std::string &	elem,
		double &	ecut,
		int &	nr,
		double &	dr,
		std::vector< int > &	nzeta,
		std::vector< std::vector< double > > &	radials,
		const int	rank = 0
	)

tabulate_atomic()

template<typename T , typename Device >

void projectors::OnsiteProjector< T, Device >::tabulate_atomic	(	const int	ik,
		const char	grad = 'n'
	)

calculate the onsite projectors in reciprocal space(|G+K>) for all atoms

Member Data Documentation

becp

template<typename T , typename Device >

std::complex<double>* projectors::OnsiteProjector< T, Device >::becp = nullptr

private

cpu_ctx

template<typename T , typename Device >

base_device::DEVICE_CPU* projectors::OnsiteProjector< T, Device >::cpu_ctx = {}

private

ctx

template<typename T , typename Device >

Device* projectors::OnsiteProjector< T, Device >::ctx = {}

private

device

template<typename T , typename Device >

base_device::AbacusDevice_t projectors::OnsiteProjector< T, Device >::device = {}

private

fs_tools

template<typename T , typename Device >

hamilt::Onsite_Proj_tools<T, Device>* projectors::OnsiteProjector< T, Device >::fs_tools = nullptr

private

h_becp

template<typename T , typename Device >

std::complex<double>* projectors::OnsiteProjector< T, Device >::h_becp

private

iat_nh

template<typename T , typename Device >

std::vector<int> projectors::OnsiteProjector< T, Device >::iat_nh

private

ik_

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::ik_ = 0

private

initialed

template<typename T , typename Device >

bool projectors::OnsiteProjector< T, Device >::initialed = false

private

instance

template<typename T , typename Device >

OnsiteProjector<T, Device>* projectors::OnsiteProjector< T, Device >::instance

staticprivate

irow2iproj_

template<typename T , typename Device >

std::vector<int> projectors::OnsiteProjector< T, Device >::irow2iproj_

private

irow2it_

template<typename T , typename Device >

std::vector<int> projectors::OnsiteProjector< T, Device >::irow2it_

private

irow2m_

template<typename T , typename Device >

std::vector<int> projectors::OnsiteProjector< T, Device >::irow2m_

private

it2ia

template<typename T , typename Device >

std::vector<std::vector<int> > projectors::OnsiteProjector< T, Device >::it2ia

private

it2iproj

template<typename T , typename Device >

std::vector<std::vector<int> > projectors::OnsiteProjector< T, Device >::it2iproj

private

itiaiprojm2irow_

template<typename T , typename Device >

std::map<std::tuple<int, int, int, int>, int> projectors::OnsiteProjector< T, Device >::itiaiprojm2irow_

private

lproj

template<typename T , typename Device >

std::vector<int> projectors::OnsiteProjector< T, Device >::lproj

private

nhtol

template<typename T , typename Device >

ModuleBase::matrix projectors::OnsiteProjector< T, Device >::nhtol

private

npw_

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::npw_ = 0

private

npwx_

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::npwx_ = 0

private

ntype

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::ntype = 0

private

projs

template<typename T , typename Device >

std::vector<std::vector<double> > projectors::OnsiteProjector< T, Device >::projs

private

pw_basis_

template<typename T , typename Device >

const ModulePW::PW_Basis_K* projectors::OnsiteProjector< T, Device >::pw_basis_ = nullptr

private

rgrid

template<typename T , typename Device >

std::vector<double> projectors::OnsiteProjector< T, Device >::rgrid

private

rp_

template<typename T , typename Device >

RadialProjection::RadialProjector projectors::OnsiteProjector< T, Device >::rp_

private

sf_

template<typename T , typename Device >

Structure_Factor* projectors::OnsiteProjector< T, Device >::sf_ = nullptr

private

size_becp

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::size_becp = 0

private

size_vproj

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::size_vproj = 0

private

tab

template<typename T , typename Device >

ModuleBase::realArray projectors::OnsiteProjector< T, Device >::tab

private

tab_atomic_

template<typename T , typename Device >

std::complex<double>* projectors::OnsiteProjector< T, Device >::tab_atomic_ = nullptr

private

tot_nproj

template<typename T , typename Device >

int projectors::OnsiteProjector< T, Device >::tot_nproj = 0

private

ucell

template<typename T , typename Device >

const UnitCell* projectors::OnsiteProjector< T, Device >::ucell = nullptr

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/onsite_projector.h