#include <psi_initializer.h>

Inheritance diagram for psi_initializer< T >:

Collaboration diagram for psi_initializer< T >:

Public Member Functions
	psi_initializer ()

virtual	~psi_initializer ()

virtual void	initialize (const Structure_Factor , const ModulePW::PW_Basis_K , const UnitCell , const K_Vectors =nullptr, const int &=1, const pseudopot_cell_vnl *=nullptr, const int &=0)
	initialize the psi_initializer with external data and methods

virtual void	tabulate ()
	CENTRAL FUNCTION: calculate the interpolate table if needed.

virtual void	init_psig (T *psig, const int &ik)=0
	CENTRAL FUNCTION: init psi in pw basis.

std::string	method () const

int	nbands_start () const

int	nbands_complem () const

template<typename U >
std::enable_if< std::is_same< U, float >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, double >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, std::complex< float > >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, std::complex< double > >::value, U >::type	cast_to_T (const std::complex< double > in)

Protected Member Functions
void	stick_to_pool (Real stick, const int &ir, Real out) const
	mapping from (ix, iy) to is

void	random_t (T *psi, const int iw_start, const int iw_end, const int ik, const int mode=1)
	mode, 0 for rrexp(iarg), 1 for rr/(1+gk2)exp(iarg)

Protected Attributes
const Structure_Factor *	sf_ = nullptr
	Structure_Factor.

const ModulePW::PW_Basis_K *	pw_wfc_ = nullptr
	use \|k+G>, \|G>, getgpluskcar and so on in PW_Basis_K

const UnitCell *	p_ucell_ = nullptr
	UnitCell.

const K_Vectors *	p_kv = nullptr
	Parallel_Kpoints.

const pseudopot_cell_vnl *	p_pspot_nl_ = nullptr
	pseudopot_cell_vnl

int	random_seed_ = 1
	random seed, shared by random, atomic+random, nao+random

std::vector< int >	ixy2is_
	used by stick_to_pool function

int	mem_saver_ = 0
	if save memory, only for nscf

std::string	method_ = "none"
	method name

int	nbands_complem_ = 0
	complement number of bands, which is nbands_start_ - ucell.natomwfc

double	mixing_coef_ = 0
	mixing coefficient for atomic+random and nao+random

int	nbands_start_ = 0
	starting nbands, which is no less than PARAM.inp.nbands

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

Member Typedef Documentation

◆ Real

template<typename T >

using psi_initializer< T >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ psi_initializer()

template<typename T >

psi_initializer< T >::psi_initializer ( )

inline

◆ ~psi_initializer()

template<typename T >

virtual psi_initializer< T >::~psi_initializer ( )

inlinevirtual

Member Function Documentation

◆ cast_to_T() [1/4]

template<typename T >

template<typename U >

std::enable_if< std::is_same< U, float >::value, U >::type psi_initializer< T >::cast_to_T ( const std::complex< double > in )

inline

◆ cast_to_T() [2/4]

template<typename T >

template<typename U >

std::enable_if< std::is_same< U, double >::value, U >::type psi_initializer< T >::cast_to_T ( const std::complex< double > in )

inline

◆ cast_to_T() [3/4]

template<typename T >

template<typename U >

std::enable_if< std::is_same< U, std::complex< float > >::value, U >::type psi_initializer< T >::cast_to_T ( const std::complex< double > in )

inline

◆ cast_to_T() [4/4]

template<typename T >

template<typename U >

std::enable_if< std::is_same< U, std::complex< double > >::value, U >::type psi_initializer< T >::cast_to_T ( const std::complex< double > in )

inline

◆ init_psig()

template<typename T >

virtual void psi_initializer< T >::init_psig	(	T *	psig,
		const int &	ik
	)

pure virtual

CENTRAL FUNCTION: init psi in pw basis.

Implemented in psi_initializer_atomic< T >, psi_initializer_atomic_random< T >, psi_initializer_file< T >, psi_initializer_nao< T >, psi_initializer_nao_random< T >, and psi_initializer_random< T >.

◆ initialize()

template<typename T >

void psi_initializer< T >::initialize	(	const Structure_Factor *	sf,
		const ModulePW::PW_Basis_K *	pw_wfc,
		const UnitCell *	p_ucell,
		const K_Vectors *	p_kv_in = `nullptr`,
		const int &	random_seed = `1`,
		const pseudopot_cell_vnl *	p_pspot_nl = `nullptr`,
		const int &	rank = `0`
	)

virtual

initialize the psi_initializer with external data and methods

Reimplemented in psi_initializer_atomic< T >, psi_initializer_atomic_random< T >, psi_initializer_file< T >, psi_initializer_nao< T >, psi_initializer_nao_random< T >, and psi_initializer_random< T >.

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◆ method()

template<typename T >

std::string psi_initializer< T >::method ( ) const

inline

◆ nbands_complem()

template<typename T >

int psi_initializer< T >::nbands_complem ( ) const

inline

◆ nbands_start()

template<typename T >

int psi_initializer< T >::nbands_start ( ) const

inline

◆ random_t()

template<typename T >

void psi_initializer< T >::random_t	(	T *	psi,
		const int	iw_start,
		const int	iw_end,
		const int	ik,
		const int	mode = `1`
	)

protected

mode, 0 for rr*exp(i*arg), 1 for rr/(1+gk2)*exp(i*arg)

Parameters

[out]	psi	psi
	iw_start	iw_start, starting band index
	iw_end	iw_end, ending band index
	ik	ik, kpoint index

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◆ stick_to_pool()

template<typename T >

void psi_initializer< T >::stick_to_pool	(	Real *	stick,
		const int &	ir,
		Real *	out
	)		const

protected

mapping from (ix, iy) to is

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◆ tabulate()

template<typename T >

virtual void psi_initializer< T >::tabulate ( )

inlinevirtual

CENTRAL FUNCTION: calculate the interpolate table if needed.

Reimplemented in psi_initializer_atomic< T >, and psi_initializer_nao< T >.

Member Data Documentation

◆ ixy2is_

template<typename T >

std::vector<int> psi_initializer< T >::ixy2is_

protected

used by stick_to_pool function

◆ mem_saver_

template<typename T >

int psi_initializer< T >::mem_saver_ = 0

protected

if save memory, only for nscf

◆ method_

template<typename T >

std::string psi_initializer< T >::method_ = "none"

protected

method name

◆ mixing_coef_

template<typename T >

double psi_initializer< T >::mixing_coef_ = 0

protected

mixing coefficient for atomic+random and nao+random

◆ nbands_complem_

template<typename T >

int psi_initializer< T >::nbands_complem_ = 0

protected

complement number of bands, which is nbands_start_ - ucell.natomwfc

◆ nbands_start_

template<typename T >

int psi_initializer< T >::nbands_start_ = 0

protected

starting nbands, which is no less than PARAM.inp.nbands

◆ p_kv

template<typename T >

const K_Vectors* psi_initializer< T >::p_kv = nullptr

protected

Parallel_Kpoints.

◆ p_pspot_nl_

template<typename T >

const pseudopot_cell_vnl* psi_initializer< T >::p_pspot_nl_ = nullptr

protected

pseudopot_cell_vnl

◆ p_ucell_

template<typename T >

const UnitCell* psi_initializer< T >::p_ucell_ = nullptr

protected

UnitCell.

◆ pw_wfc_

template<typename T >

const ModulePW::PW_Basis_K* psi_initializer< T >::pw_wfc_ = nullptr

protected

use |k+G>, |G>, getgpluskcar and so on in PW_Basis_K

◆ random_seed_

template<typename T >

int psi_initializer< T >::random_seed_ = 1

protected

random seed, shared by random, atomic+random, nao+random

◆ sf_

template<typename T >

const Structure_Factor* psi_initializer< T >::sf_ = nullptr

protected

Structure_Factor.

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

/home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_initializer.h
/home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_initializer.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ psi_initializer()

◆ ~psi_initializer()

Member Function Documentation

◆ cast_to_T() [1/4]

◆ cast_to_T() [2/4]

◆ cast_to_T() [3/4]

◆ cast_to_T() [4/4]

◆ init_psig()

◆ initialize()

◆ method()

◆ nbands_complem()

◆ nbands_start()

◆ random_t()

◆ stick_to_pool()

◆ tabulate()

Member Data Documentation

◆ ixy2is_

◆ mem_saver_

◆ method_

◆ mixing_coef_

◆ nbands_complem_

◆ nbands_start_

◆ p_kv

◆ p_pspot_nl_

◆ p_ucell_

◆ pw_wfc_

◆ random_seed_

◆ sf_