#include <elecond.h>

Inheritance diagram for EleCond< FPTYPE, Device >:

Collaboration diagram for EleCond< FPTYPE, Device >:

Public Types
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 >

Public Member Functions
	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 Member Functions
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.

Protected Attributes
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

Member Typedef Documentation

◆ delmem_complex_op

template<typename FPTYPE , typename Device >

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

◆ resmem_complex_op

template<typename FPTYPE , typename Device >

using EleCond< FPTYPE, Device >::resmem_complex_op = base_device::memory::resize_memory_op<std::complex<FPTYPE>, Device>

◆ syncmem_complex_d2h_op

template<typename FPTYPE , typename Device >

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

Constructor & Destructor Documentation

◆ EleCond()

template<typename FPTYPE , typename Device >

EleCond< FPTYPE, Device >::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()

template<typename FPTYPE , typename Device >

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

inline

Member Function Documentation

◆ calcondw()

template<typename FPTYPE , typename Device >

void EleCond< FPTYPE, Device >::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
	)

protected

Calculate the conductivity using the response function.

Parameters

nt	number of time steps
dt	time step
smear_type	smearing type 1: gaussian, 2: lorentzian
fwhmin	full width at half maximum of the smearing function
wcut	cutoff frequency
dw_in	frequency step
ct11	C11 component of the response function
ct12	C12 component of the response function
ct22	C22 component of the response function

◆ jjresponse_ks()

template<typename FPTYPE , typename Device >

void EleCond< FPTYPE, Device >::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
	)

protected

calculate the response function Cmn(t) for currents

Parameters

ik	k point
nt	number of steps of time
dt	time step
decut	ignore dE which is larger than decut
wg	wg(ik,ib) occupation for the ib-th band in the ik-th kpoint
velop	velocity operator
ct11	C11(t)
ct12	C12(t)
ct22	C22(t)

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◆ KG()

template<typename FPTYPE , typename Device >

void EleCond< FPTYPE, Device >::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

Parameters

fwhmin	FWHM for delta function
smear_type	1: Gaussian, 2: Lorentzian
wcut	cutoff \omega for Lmn(\omega)
dw_in	\omega step
dt_in	time step
nonlocal	whether to include the nonlocal potential corrections for velocity operator
wg	wg(ik,ib) occupation for the ib-th band in the ik-th kpoint

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Member Data Documentation

◆ p_elec

template<typename FPTYPE , typename Device >

elecstate::ElecState* EleCond< FPTYPE, Device >::p_elec = nullptr

protected

pointer to the electronic state

◆ p_kv

template<typename FPTYPE , typename Device >

K_Vectors* EleCond< FPTYPE, Device >::p_kv = nullptr

protected

pointer to the k vectors

◆ p_ppcell

template<typename FPTYPE , typename Device >

pseudopot_cell_vnl* EleCond< FPTYPE, Device >::p_ppcell = nullptr

protected

pointer to the pseudopotential

◆ p_psi

template<typename FPTYPE , typename Device >

psi::Psi<std::complex<FPTYPE>, Device>* EleCond< FPTYPE, Device >::p_psi = nullptr

protected

pointer to the wavefunction

◆ p_ucell

template<typename FPTYPE , typename Device >

UnitCell* EleCond< FPTYPE, Device >::p_ucell = nullptr

protected

pointer to the unit cell

◆ p_wfcpw

template<typename FPTYPE , typename Device >

ModulePW::PW_Basis_K* EleCond< FPTYPE, Device >::p_wfcpw = nullptr

protected

pointer to the plane wave basis

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/elecond.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/elecond.cpp

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ delmem_complex_op

◆ resmem_complex_op

◆ syncmem_complex_d2h_op

Constructor & Destructor Documentation

◆ EleCond()

◆ ~EleCond()

Member Function Documentation

◆ calcondw()

◆ jjresponse_ks()

◆ KG()

Member Data Documentation

◆ p_elec

◆ p_kv

◆ p_ppcell

◆ p_psi

◆ p_ucell

◆ p_wfcpw