hsolver::HSolverPW_SDFT< T, Device > Class Template Reference

#include <hsolver_pw_sdft.h>

Inheritance diagram for hsolver::HSolverPW_SDFT< T, Device >:

Collaboration diagram for hsolver::HSolverPW_SDFT< T, Device >:

Public Member Functions
	HSolverPW_SDFT (K_Vectors *pkv, ModulePW::PW_Basis_K *wfc_basis_in, Stochastic_WF< T, Device > &stowf, StoChe< Real, Device > &stoche, hamilt::HamiltSdftPW< T, Device > *p_hamilt_sto, const std::string calculation_type_in, const std::string basis_type_in, const std::string method_in, const bool use_paw_in, const bool use_uspp_in, const int nspin_in, const int scf_iter_in, const int diag_iter_max_in, const double diag_thr_in, const bool need_subspace_in)
void	solve (const UnitCell &ucell, hamilt::Hamilt< T, Device > *pHamilt, psi::Psi< T, Device > &psi, psi::Psi< T > &psi_cpu, elecstate::ElecState *pes, ModulePW::PW_Basis_K *wfc_basis, Stochastic_WF< T, Device > &stowf, const int istep, const int iter, const bool skip_charge)
Public Member Functions inherited from hsolver::HSolverPW< T, Device >
	HSolverPW (ModulePW::PW_Basis_K *wfc_basis_in, const std::string calculation_type_in, const std::string basis_type_in, const std::string method_in, const bool use_paw_in, const bool use_uspp_in, const int nspin_in, const int scf_iter_in, const int diag_iter_max_in, const double diag_thr_in, const bool need_subspace_in, const bool use_k_continuity_in=false)
void	solve (hamilt::Hamilt< T, Device > *pHamilt, psi::Psi< T, Device > &psi, elecstate::ElecState *pes, double *out_eigenvalues, const int rank_in_pool_in, const int nproc_in_pool_in, const bool skip_charge, const double tpiba, const int nat)
	solve function for pw

Public Attributes
Stochastic_Iter< T, Device >	stoiter

Protected Types
using	Real = typename GetTypeReal< T >::type
using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >
using	setmem_var_op = base_device::memory::set_memory_op< Real, Device >
using	syncmem_h2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >
using	syncmem_d2h_op = base_device::memory::synchronize_memory_op< T, base_device::DEVICE_CPU, Device >
using	syncmem_var_h2d_op = base_device::memory::synchronize_memory_op< Real, Device, base_device::DEVICE_CPU >
using	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< Real, base_device::DEVICE_CPU, Device >
Protected Types inherited from hsolver::HSolverPW< T, Device >
using	Real = typename GetTypeReal< T >::type
using	resmem_complex_op = base_device::memory::resize_memory_op< T, Device >
using	delmem_complex_op = base_device::memory::delete_memory_op< T, Device >
using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >

Additional Inherited Members
Protected Member Functions inherited from hsolver::HSolverPW< T, Device >
void	hamiltSolvePsiK (hamilt::Hamilt< T, Device > *hm, psi::Psi< T, Device > &psi, std::vector< Real > &pre_condition, Real *eigenvalue, const int &nk_nums)
void	update_precondition (std::vector< Real > &h_diag, const int ik, const int npw, const Real vl_of_0)
void	output_iterInfo ()
Protected Attributes inherited from hsolver::HSolverPW< T, Device >
ModulePW::PW_Basis_K *	wfc_basis
const std::string	calculation_type
const std::string	basis_type
const std::string	method
const bool	use_paw
const bool	use_uspp
const int	nspin
const int	scf_iter
const int	diag_iter_max
const double	diag_thr
const bool	need_subspace
const bool	use_k_continuity
Device *	ctx = {}
int	rank_in_pool = 0
int	nproc_in_pool = 1
std::vector< double >	ethr_band

Member Typedef Documentation

Real

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

using hsolver::HSolverPW_SDFT< T, Device >::Real = typename GetTypeReal<T>::type

protected

setmem_complex_op

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

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

protected

setmem_var_op

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

using hsolver::HSolverPW_SDFT< T, Device >::setmem_var_op = base_device::memory::set_memory_op<Real, Device>

protected

syncmem_d2h_op

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

using hsolver::HSolverPW_SDFT< T, Device >::syncmem_d2h_op = base_device::memory::synchronize_memory_op<T, base_device::DEVICE_CPU, Device>

protected

syncmem_h2d_op

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

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

protected

syncmem_var_d2h_op

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

using hsolver::HSolverPW_SDFT< T, Device >::syncmem_var_d2h_op = base_device::memory::synchronize_memory_op<Real, base_device::DEVICE_CPU, Device>

protected

syncmem_var_h2d_op

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

using hsolver::HSolverPW_SDFT< T, Device >::syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<Real, Device, base_device::DEVICE_CPU>

protected

Constructor & Destructor Documentation

HSolverPW_SDFT()

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

hsolver::HSolverPW_SDFT< T, Device >::HSolverPW_SDFT ( K_Vectors *  pkv, ModulePW::PW_Basis_K *  wfc_basis_in, Stochastic_WF< T, Device > &  stowf, StoChe< Real, Device > &  stoche, hamilt::HamiltSdftPW< T, Device > *  p_hamilt_sto, const std::string  calculation_type_in, const std::string  basis_type_in, const std::string  method_in, const bool  use_paw_in, const bool  use_uspp_in, const int  nspin_in, const int  scf_iter_in, const int  diag_iter_max_in, const double  diag_thr_in, const bool  need_subspace_in  )

inline

Member Function Documentation

solve()

template<typename T , typename Device >

void hsolver::HSolverPW_SDFT< T, Device >::solve	(	const UnitCell &	ucell,
		hamilt::Hamilt< T, Device > *	pHamilt,
		psi::Psi< T, Device > &	psi,
		psi::Psi< T > &	psi_cpu,
		elecstate::ElecState *	pes,
		ModulePW::PW_Basis_K *	wfc_basis,
		Stochastic_WF< T, Device > &	stowf,
		const int	istep,
		const int	iter,
		const bool	skip_charge
	)

update psi pointer for each k point

template add precondition calculating here

solve eigenvector and eigenvalue for H(k)

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Member Data Documentation

stoiter

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

Stochastic_Iter<T, Device> hsolver::HSolverPW_SDFT< T, Device >::stoiter

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/hsolver_pw_sdft.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/hsolver_pw_sdft.cpp