psi_initializer_atomic< T > Class Template Reference

#include <psi_initializer_atomic.h>

Inheritance diagram for psi_initializer_atomic< T >:

Collaboration diagram for psi_initializer_atomic< T >:

Public Member Functions
	psi_initializer_atomic ()
	~psi_initializer_atomic ()
virtual void	initialize (const Structure_Factor *, const ModulePW::PW_Basis_K *, const UnitCell *, const K_Vectors *, const int &=1, const pseudopot_cell_vnl *=nullptr, const int &=0) override
	initialize the psi_initializer with external data and methods
virtual void	tabulate () override
	CENTRAL FUNCTION: calculate the interpolate table if needed.
virtual void	init_psig (T *psig, const int &ik) override
	CENTRAL FUNCTION: init psi in pw basis.
Public Member Functions inherited from psi_initializer< T >
	psi_initializer ()
virtual	~psi_initializer ()
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	allocate_ps_table ()
Protected Member Functions inherited from psi_initializer< T >
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 rr*exp(i*arg), 1 for rr/(1+gk2)*exp(i*arg)

Protected Attributes
std::vector< std::string >	pseudopot_files_
ModuleBase::realArray	ovlp_pswfcjlq_
Protected Attributes inherited from psi_initializer< T >
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_atomic< T >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

psi_initializer_atomic()

template<typename T >

psi_initializer_atomic< T >::psi_initializer_atomic ( )

inline

~psi_initializer_atomic()

template<typename T >

psi_initializer_atomic< T >::~psi_initializer_atomic ( )

inline

Member Function Documentation

allocate_ps_table()

template<typename T >

void psi_initializer_atomic< T >::allocate_ps_table ( )

protected

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init_psig()

template<typename T >

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

overridevirtual

CENTRAL FUNCTION: init psi in pw basis.

Implements psi_initializer< T >.

Reimplemented in psi_initializer_atomic_random< T >.

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initialize()

template<typename T >

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

overridevirtual

initialize the psi_initializer with external data and methods

Reimplemented from psi_initializer< T >.

Reimplemented in psi_initializer_atomic_random< T >.

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tabulate()

template<typename T >

void psi_initializer_atomic< T >::tabulate ( )

overridevirtual

CENTRAL FUNCTION: calculate the interpolate table if needed.

Reimplemented from psi_initializer< T >.

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Member Data Documentation

ovlp_pswfcjlq_

template<typename T >

ModuleBase::realArray psi_initializer_atomic< T >::ovlp_pswfcjlq_

protected

pseudopot_files_

template<typename T >

std::vector<std::string> psi_initializer_atomic< T >::pseudopot_files_

protected

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

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