psi::PSIInit< T, Device > Class Template Reference

#include <psi_init.h>

Collaboration diagram for psi::PSIInit< T, Device >:

Public Member Functions
	PSIInit (const std::string &init_wfc_in, const std::string &ks_solver_in, const std::string &basis_type_in, const int &rank, const UnitCell &ucell, const Structure_Factor &sf, const K_Vectors &kv_in, const pseudopot_cell_vnl &nlpp, const ModulePW::PW_Basis_K &pw_wfc)
	~PSIInit ()
void	prepare_init (const int &random_seed)
	prepare the wavefunction initialization
void	initialize_psi (Psi< std::complex< double > > *psi, psi::Psi< T, Device > *kspw_psi, hamilt::Hamilt< T, Device > *p_hamilt, std::ofstream &ofs_running)
	initialize the wavefunction
void	initialize_lcao_in_pw (Psi< T > *psi_local, std::ofstream &ofs_running)
	initialize NAOs in plane wave basis, only for LCAO_IN_PW

Public Attributes
std::unique_ptr< psi_initializer< T > >	psi_initer

Private Types
using	syncmem_complex_op = base_device::memory::synchronize_memory_op< T, Device, Device >
using	syncmem_h2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >

Private Attributes
std::string	init_wfc = "none"
std::string	ks_solver = "none"
std::string	basis_type = "none"
const ModulePW::PW_Basis_K &	pw_wfc
const K_Vectors &	kv
const UnitCell &	ucell
const Structure_Factor &	sf
const pseudopot_cell_vnl &	nlpp
Device *	ctx = {}
	device
base_device::DEVICE_CPU *	cpu_ctx = {}
	CPU device.
const int	rank
	MPI rank.

Member Typedef Documentation

syncmem_complex_op

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

using psi::PSIInit< T, Device >::syncmem_complex_op = base_device::memory::synchronize_memory_op<T, Device, Device>

private

syncmem_h2d_op

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

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

private

Constructor & Destructor Documentation

PSIInit()

template<typename T , typename Device >

psi::PSIInit< T, Device >::PSIInit	(	const std::string &	init_wfc_in,
		const std::string &	ks_solver_in,
		const std::string &	basis_type_in,
		const int &	rank,
		const UnitCell &	ucell,
		const Structure_Factor &	sf,
		const K_Vectors &	kv_in,
		const pseudopot_cell_vnl &	nlpp,
		const ModulePW::PW_Basis_K &	pw_wfc
	)

~PSIInit()

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

psi::PSIInit< T, Device >::~PSIInit ( )

inline

Member Function Documentation

initialize_lcao_in_pw()

template<typename T , typename Device >

void psi::PSIInit< T, Device >::initialize_lcao_in_pw	(	Psi< T > *	psi_local,
		std::ofstream &	ofs_running
	)

initialize NAOs in plane wave basis, only for LCAO_IN_PW

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initialize_psi()

template<typename T , typename Device >

void psi::PSIInit< T, Device >::initialize_psi	(	Psi< std::complex< double > > *	psi,
		psi::Psi< T, Device > *	kspw_psi,
		hamilt::Hamilt< T, Device > *	p_hamilt,
		std::ofstream &	ofs_running
	)

initialize the wavefunction

Parameters

psi	store the wavefunction
p_hamilt	Hamiltonian operator
ofs_running	output stream for running information
is_already_initpsi	whether psi has been initialized

Fix the wavefunction to initialize at given kpoint

Update Hamiltonian from other kpoint to the given one

initialize psi_cpu

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prepare_init()

template<typename T , typename Device >

void psi::PSIInit< T, Device >::prepare_init

(

const int &

random_seed

)

prepare the wavefunction initialization

Member Data Documentation

basis_type

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

std::string psi::PSIInit< T, Device >::basis_type = "none"

private

cpu_ctx

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

base_device::DEVICE_CPU* psi::PSIInit< T, Device >::cpu_ctx = {}

private

CPU device.

ctx

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

Device* psi::PSIInit< T, Device >::ctx = {}

private

device

init_wfc

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

std::string psi::PSIInit< T, Device >::init_wfc = "none"

private

ks_solver

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

std::string psi::PSIInit< T, Device >::ks_solver = "none"

private

kv

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

const K_Vectors& psi::PSIInit< T, Device >::kv

private

nlpp

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

const pseudopot_cell_vnl& psi::PSIInit< T, Device >::nlpp

private

psi_initer

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

std::unique_ptr<psi_initializer<T> > psi::PSIInit< T, Device >::psi_initer

pw_wfc

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

const ModulePW::PW_Basis_K& psi::PSIInit< T, Device >::pw_wfc

private

rank

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

const int psi::PSIInit< T, Device >::rank

private

MPI rank.

sf

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

const Structure_Factor& psi::PSIInit< T, Device >::sf

private

ucell

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

const UnitCell& psi::PSIInit< T, Device >::ucell

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_lip.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_init.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_init.cpp