#include <sto_elecond.h>

Inheritance diagram for Sto_EleCond< FPTYPE, Device >:

Collaboration diagram for Sto_EleCond< FPTYPE, Device >:

Public Types
using	lowTYPE = double

using	lcomplex = std::complex< lowTYPE >

using	resmem_lcomplex_op = base_device::memory::resize_memory_op< std::complex< lowTYPE >, Device >

using	delmem_lcomplex_op = base_device::memory::delete_memory_op< std::complex< lowTYPE >, Device >

using	cpymem_lcomplex_op = base_device::memory::synchronize_memory_op< std::complex< lowTYPE >, Device, Device >

using	castmem_lcomplex_op = base_device::memory::cast_memory_op< std::complex< lowTYPE >, std::complex< FPTYPE >, Device, Device >

using	cpymem_complex_op = base_device::memory::synchronize_memory_op< std::complex< FPTYPE >, Device, Device >

Public Member Functions
	Sto_EleCond (UnitCell p_ucell_in, K_Vectors p_kv_in, elecstate::ElecState p_elec_in, ModulePW::PW_Basis_K p_wfcpw_in, psi::Psi< std::complex< FPTYPE >, Device > p_psi_in, pseudopot_cell_vnl p_ppcell_in, hamilt::Hamilt< std::complex< FPTYPE >, Device > p_hamilt_in, StoChe< FPTYPE, Device > &stoche, Stochastic_WF< std::complex< FPTYPE >, Device > p_stowf_in)

	~Sto_EleCond ()

void	decide_nche (const FPTYPE dt, const FPTYPE cond_thr, const int &fd_nche, FPTYPE try_emin, FPTYPE try_emax)
	Set the N order of Chebyshev expansion for conductivities It will change class member : fd_nche, cond_nche.

void	sKG (const int &smear_type, const double &fwhmin, const double &wcut, const double &dw_in, const double &dt_in, const bool &nonlocal, const int &npart_sto)
	calculate Stochastic Kubo-Greenwood

Protected Member Functions
void	cal_jmatrix (hamilt::HamiltSdftPW< std::complex< lowTYPE >, Device > hamilt, const psi::Psi< std::complex< lowTYPE >, Device > &kspsi_all, const psi::Psi< std::complex< lowTYPE >, Device > &vkspsi, const double en, const double en_all, std::complex< FPTYPE > leftfact, std::complex< FPTYPE > rightfact, psi::Psi< std::complex< lowTYPE >, Device > &leftchi, psi::Psi< std::complex< lowTYPE >, Device > &rightchi, psi::Psi< std::complex< lowTYPE >, Device > &left_hchi, psi::Psi< std::complex< lowTYPE >, Device > &right_hchi, psi::Psi< std::complex< lowTYPE >, Device > &batch_vchi, psi::Psi< std::complex< lowTYPE >, Device > &batch_vhchi, psi::Psi< std::complex< lowTYPE >, Device > &chi_all, psi::Psi< std::complex< lowTYPE >, Device > &hchi_all, void gatherinfo_ks, void gatherinfo_sto, const int &bsize_psi, std::complex< lowTYPE > j1, std::complex< lowTYPE > j2, std::complex< lowTYPE > tmpj, hamilt::Velocity< lowTYPE, Device > &velop, const int &ik, const std::complex< lowTYPE > &factor, const int bandinfo[6])
	calculate Jmatrix <leftv\|J\|rightv>

Protected Member Functions inherited from EleCond< FPTYPE, Device >
void	jjresponse_ks (const int ik, const int nt, const double dt, const double decut, ModuleBase::matrix &wg, hamilt::Velocity< FPTYPE, Device > &velop, double ct11, double ct12, double *ct22)
	calculate the response function Cmn(t) for currents

void	calcondw (const int nt, const double dt, const int &smear_type, const double fwhmin, const double wcut, const double dw_in, double ct11, double ct12, double *ct22)
	Calculate the conductivity using the response function.

	EleCond (UnitCell p_ucell_in, K_Vectors p_kv_in, elecstate::ElecState p_elec_in, ModulePW::PW_Basis_K p_wfcpw_in, psi::Psi< std::complex< FPTYPE >, Device > p_psi_in, pseudopot_cell_vnl p_ppcell_in)

	~EleCond ()

void	KG (const int &smear_type, const double &fwhmin, const double &wcut, const double &dw_in, const double &dt_in, const bool &nonlocal, ModuleBase::matrix &wg)
	calculate Onsager coefficients Lmn(\omega) and conductivities with Kubo-Greenwood formula

Protected Attributes
int	nbands_ks = 0
	number of KS bands

int	nbands_sto = 0
	number of stochastic bands

int	cond_nche = 0
	number of Chebyshev orders for conductivities

int	fd_nche = 0
	number of Chebyshev orders for Fermi-Dirac function

int	cond_dtbatch = 0
	number of time steps in a batch

hamilt::Hamilt< std::complex< FPTYPE >, Device > *	p_hamilt = nullptr
	pointer to the Hamiltonian

Stochastic_WF< std::complex< FPTYPE >, Device > *	p_stowf = nullptr
	pointer to the stochastic wavefunctions

Sto_Func< FPTYPE >	stofunc
	functions

hamilt::HamiltSdftPW< std::complex< FPTYPE >, Device > *	p_hamilt_sto = nullptr
	pointer to the Hamiltonian for sDFT

hamilt::HamiltSdftPW< std::complex< lowTYPE >, Device > *	hamilt_sto_ = nullptr
	pointer to the Hamiltonian for sDFT

lowTYPE	low_emin_ = 0
	Emin of the Hamiltonian for sDFT.

lowTYPE	low_emax_ = 0
	Emax of the Hamiltonian for sDFT.

Protected Attributes inherited from EleCond< FPTYPE, Device >
pseudopot_cell_vnl *	p_ppcell = nullptr
	pointer to the pseudopotential

UnitCell *	p_ucell = nullptr
	pointer to the unit cell

ModulePW::PW_Basis_K *	p_wfcpw = nullptr
	pointer to the plane wave basis

K_Vectors *	p_kv = nullptr
	pointer to the k vectors

elecstate::ElecState *	p_elec = nullptr
	pointer to the electronic state

psi::Psi< std::complex< FPTYPE >, Device > *	p_psi = nullptr
	pointer to the wavefunction

Additional Inherited Members
Protected Types inherited from EleCond< FPTYPE, Device >
using	resmem_complex_op = base_device::memory::resize_memory_op< std::complex< FPTYPE >, Device >

using	delmem_complex_op = base_device::memory::delete_memory_op< std::complex< FPTYPE >, Device >

using	syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op< std::complex< FPTYPE >, base_device::DEVICE_CPU, Device >

Member Typedef Documentation

◆ castmem_lcomplex_op

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::castmem_lcomplex_op = base_device::memory::cast_memory_op<std::complex<lowTYPE>, std::complex<FPTYPE>, Device, Device>

◆ cpymem_complex_op

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::cpymem_complex_op = base_device::memory::synchronize_memory_op<std::complex<FPTYPE>, Device, Device>

◆ cpymem_lcomplex_op

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::cpymem_lcomplex_op = base_device::memory::synchronize_memory_op<std::complex<lowTYPE>, Device, Device>

◆ delmem_lcomplex_op

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::delmem_lcomplex_op = base_device::memory::delete_memory_op<std::complex<lowTYPE>, Device>

◆ lcomplex

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::lcomplex = std::complex<lowTYPE>

◆ lowTYPE

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::lowTYPE = double

◆ resmem_lcomplex_op

template<typename FPTYPE , typename Device >

using Sto_EleCond< FPTYPE, Device >::resmem_lcomplex_op = base_device::memory::resize_memory_op<std::complex<lowTYPE>, Device>

Constructor & Destructor Documentation

◆ Sto_EleCond()

template<typename FPTYPE , typename Device >

Sto_EleCond< FPTYPE, Device >::Sto_EleCond	(	UnitCell *	p_ucell_in,
		K_Vectors *	p_kv_in,
		elecstate::ElecState *	p_elec_in,
		ModulePW::PW_Basis_K *	p_wfcpw_in,
		psi::Psi< std::complex< FPTYPE >, Device > *	p_psi_in,
		pseudopot_cell_vnl *	p_ppcell_in,
		hamilt::Hamilt< std::complex< FPTYPE >, Device > *	p_hamilt_in,
		StoChe< FPTYPE, Device > &	stoche,
		Stochastic_WF< std::complex< FPTYPE >, Device > *	p_stowf_in
	)

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◆ ~Sto_EleCond()

template<typename FPTYPE , typename Device >

Sto_EleCond< FPTYPE, Device >::~Sto_EleCond ( )

inline

Member Function Documentation

◆ cal_jmatrix()

template<typename FPTYPE , typename Device >

void Sto_EleCond< FPTYPE, Device >::cal_jmatrix	(	hamilt::HamiltSdftPW< std::complex< lowTYPE >, Device > *	hamilt,
		const psi::Psi< std::complex< lowTYPE >, Device > &	kspsi_all,
		const psi::Psi< std::complex< lowTYPE >, Device > &	vkspsi,
		const double *	en,
		const double *	en_all,
		std::complex< FPTYPE > *	leftfact,
		std::complex< FPTYPE > *	rightfact,
		psi::Psi< std::complex< lowTYPE >, Device > &	leftchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	rightchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	left_hchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	right_hchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	batch_vchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	batch_vhchi,
		psi::Psi< std::complex< lowTYPE >, Device > &	chi_all,
		psi::Psi< std::complex< lowTYPE >, Device > &	hchi_all,
		void *	gatherinfo_ks,
		void *	gatherinfo_sto,
		const int &	bsize_psi,
		std::complex< lowTYPE > *	j1,
		std::complex< lowTYPE > *	j2,
		std::complex< lowTYPE > *	tmpj,
		hamilt::Velocity< lowTYPE, Device > &	velop,
		const int &	ik,
		const std::complex< lowTYPE > &	factor,
		const int	bandinfo[6]
	)

protected

calculate Jmatrix <leftv|J|rightv>

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◆ decide_nche()

template<typename FPTYPE , typename Device >

void Sto_EleCond< FPTYPE, Device >::decide_nche	(	const FPTYPE	dt,
		const FPTYPE	cond_thr,
		const int &	fd_nche,
		FPTYPE	try_emin,
		FPTYPE	try_emax
	)

Set the N order of Chebyshev expansion for conductivities It will change class member : fd_nche, cond_nche.

Parameters

dt	t step
nbatch	number of t batch
cond_thr	threshold of errors for conductivities
fd_nche	N order of Chebyshev for Fermi-Dirac function
try_emin	trial Emin
try_emax	trial Emax

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◆ sKG()

template<typename FPTYPE , typename Device >

void Sto_EleCond< FPTYPE, Device >::sKG	(	const int &	smear_type,
		const double &	fwhmin,
		const double &	wcut,
		const double &	dw_in,
		const double &	dt_in,
		const bool &	nonlocal,
		const int &	npart_sto
	)

calculate Stochastic Kubo-Greenwood

Parameters

fwhmin	FWHM
smear_type	1: Gaussian, 2: Lorentzian
wcut	cutoff omega
dw_in	omega step
dt_in	t step
nonlocal	whether to include the nonlocal potential corrections for velocity operator
nbatch	t step batch
npart_sto	number stochastic wavefunctions parts to evalution simultaneously

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Member Data Documentation

◆ cond_dtbatch

template<typename FPTYPE , typename Device >

int Sto_EleCond< FPTYPE, Device >::cond_dtbatch = 0

protected

number of time steps in a batch

◆ cond_nche

template<typename FPTYPE , typename Device >

int Sto_EleCond< FPTYPE, Device >::cond_nche = 0

protected

number of Chebyshev orders for conductivities

◆ fd_nche

template<typename FPTYPE , typename Device >

int Sto_EleCond< FPTYPE, Device >::fd_nche = 0

protected

number of Chebyshev orders for Fermi-Dirac function

◆ hamilt_sto_

template<typename FPTYPE , typename Device >

hamilt::HamiltSdftPW<std::complex<lowTYPE>, Device>* Sto_EleCond< FPTYPE, Device >::hamilt_sto_ = nullptr

protected

pointer to the Hamiltonian for sDFT

◆ low_emax_

template<typename FPTYPE , typename Device >

lowTYPE Sto_EleCond< FPTYPE, Device >::low_emax_ = 0

protected

Emax of the Hamiltonian for sDFT.

◆ low_emin_

template<typename FPTYPE , typename Device >

lowTYPE Sto_EleCond< FPTYPE, Device >::low_emin_ = 0

protected

Emin of the Hamiltonian for sDFT.

◆ nbands_ks

template<typename FPTYPE , typename Device >

int Sto_EleCond< FPTYPE, Device >::nbands_ks = 0

protected

number of KS bands

◆ nbands_sto

template<typename FPTYPE , typename Device >

int Sto_EleCond< FPTYPE, Device >::nbands_sto = 0

protected

number of stochastic bands

◆ p_hamilt

template<typename FPTYPE , typename Device >

hamilt::Hamilt<std::complex<FPTYPE>, Device>* Sto_EleCond< FPTYPE, Device >::p_hamilt = nullptr

protected

pointer to the Hamiltonian

◆ p_hamilt_sto

template<typename FPTYPE , typename Device >

hamilt::HamiltSdftPW<std::complex<FPTYPE>, Device>* Sto_EleCond< FPTYPE, Device >::p_hamilt_sto = nullptr

protected

pointer to the Hamiltonian for sDFT

◆ p_stowf

template<typename FPTYPE , typename Device >

Stochastic_WF<std::complex<FPTYPE>, Device>* Sto_EleCond< FPTYPE, Device >::p_stowf = nullptr

protected

pointer to the stochastic wavefunctions

◆ stofunc

template<typename FPTYPE , typename Device >

Sto_Func<FPTYPE> Sto_EleCond< FPTYPE, Device >::stofunc

protected

functions

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_elecond.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/sto_elecond.cpp

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Member Typedef Documentation

◆ castmem_lcomplex_op

◆ cpymem_complex_op

◆ cpymem_lcomplex_op

◆ delmem_lcomplex_op

◆ lcomplex

◆ lowTYPE

◆ resmem_lcomplex_op

Constructor & Destructor Documentation

◆ Sto_EleCond()

◆ ~Sto_EleCond()

Member Function Documentation

◆ cal_jmatrix()

◆ decide_nche()

◆ sKG()

Member Data Documentation

◆ cond_dtbatch

◆ cond_nche

◆ fd_nche

◆ hamilt_sto_

◆ low_emax_

◆ low_emin_

◆ nbands_ks

◆ nbands_sto

◆ p_hamilt

◆ p_hamilt_sto

◆ p_stowf

◆ stofunc