#include <velocity_pw.h>

Collaboration diagram for hamilt::Velocity< FPTYPE, Device >:

Public Member Functions
	Velocity (const ModulePW::PW_Basis_K wfcpw_in, const int isk_in, pseudopot_cell_vnl ppcell_in, const UnitCell ucell_in, const bool nonlocal_in=true)

	~Velocity ()

void	init (const int ik_in)

void	act (const psi::Psi< std::complex< FPTYPE >, Device > psi_in, const int n_npwx, const std::complex< FPTYPE > tmpsi_in, std::complex< FPTYPE > *tmvpsi, const bool add=false) const
	calculate \hat{v}\|\psi>

Public Attributes
bool	nonlocal = true

Private Types
using	Complex = std::complex< FPTYPE >

using	resmem_var_op = base_device::memory::resize_memory_op< FPTYPE, Device >

using	delmem_var_op = base_device::memory::delete_memory_op< FPTYPE, Device >

using	syncmem_var_h2d_op = base_device::memory::synchronize_memory_op< FPTYPE, Device, base_device::DEVICE_CPU >

using	castmem_var_h2d_op = base_device::memory::cast_memory_op< FPTYPE, double, Device, base_device::DEVICE_CPU >

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

using	setmem_complex_op = base_device::memory::set_memory_op< std::complex< FPTYPE >, Device >

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

using	castmem_complex_h2d_op = base_device::memory::cast_memory_op< std::complex< FPTYPE >, std::complex< double >, Device, base_device::DEVICE_CPU >

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

using	syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op< std::complex< FPTYPE >, Device, base_device::DEVICE_CPU >

Private Attributes
const ModulePW::PW_Basis_K *	wfcpw = nullptr

const int *	isk = nullptr

pseudopot_cell_vnl *	ppcell = nullptr

const UnitCell *	ucell = nullptr

int	ik =0

double	tpiba =0.0

FPTYPE *	gx_ = nullptr
	[Device, npwx] x component of G+K

FPTYPE *	gy_ = nullptr
	[Device, npwx] y component of G+K

FPTYPE *	gz_ = nullptr
	[Device, npwx] z component of G+K

std::complex< FPTYPE > *	vkb_ = nullptr
	[Device, nkb * npwk_max] nonlocal pseudopotential vkb

std::complex< FPTYPE > *	gradvkb_ = nullptr
	[Device, 3nkb npwk_max] gradient of nonlocal pseudopotential gradvkb

FPTYPE *	deeq_ = nullptr
	[Device] D matrix for nonlocal pseudopotential

Member Typedef Documentation

◆ castmem_complex_h2d_op

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

using hamilt::Velocity< FPTYPE, Device >::castmem_complex_h2d_op = base_device::memory::cast_memory_op<std::complex<FPTYPE>, std::complex<double>, Device, base_device::DEVICE_CPU>

private

◆ castmem_var_h2d_op

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

using hamilt::Velocity< FPTYPE, Device >::castmem_var_h2d_op = base_device::memory::cast_memory_op<FPTYPE, double, Device, base_device::DEVICE_CPU>

private

◆ Complex

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

using hamilt::Velocity< FPTYPE, Device >::Complex = std::complex<FPTYPE>

private

◆ delmem_complex_op

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

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

private

◆ delmem_var_op

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

using hamilt::Velocity< FPTYPE, Device >::delmem_var_op = base_device::memory::delete_memory_op<FPTYPE, Device>

private

◆ resmem_complex_op

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

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

private

◆ resmem_var_op

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

using hamilt::Velocity< FPTYPE, Device >::resmem_var_op = base_device::memory::resize_memory_op<FPTYPE, Device>

private

◆ setmem_complex_op

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

using hamilt::Velocity< FPTYPE, Device >::setmem_complex_op = base_device::memory::set_memory_op<std::complex<FPTYPE>, Device>

private

◆ syncmem_complex_d2h_op

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

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

private

◆ syncmem_complex_h2d_op

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

using hamilt::Velocity< FPTYPE, Device >::syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op<std::complex<FPTYPE>, Device, base_device::DEVICE_CPU>

private

◆ syncmem_var_h2d_op

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

using hamilt::Velocity< FPTYPE, Device >::syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<FPTYPE, Device, base_device::DEVICE_CPU>

private

Constructor & Destructor Documentation

◆ Velocity()

template<typename FPTYPE , typename Device >

hamilt::Velocity< FPTYPE, Device >::Velocity	(	const ModulePW::PW_Basis_K *	wfcpw_in,
		const int *	isk_in,
		pseudopot_cell_vnl *	ppcell_in,
		const UnitCell *	ucell_in,
		const bool	nonlocal_in = `true`
	)

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◆ ~Velocity()

template<typename FPTYPE , typename Device >

hamilt::Velocity< FPTYPE, Device >::~Velocity ( )

Member Function Documentation

◆ act()

template<typename FPTYPE , typename Device >

void hamilt::Velocity< FPTYPE, Device >::act	(	const psi::Psi< std::complex< FPTYPE >, Device > *	psi_in,
		const int	n_npwx,
		const std::complex< FPTYPE > *	tmpsi_in,
		std::complex< FPTYPE > *	tmvpsi,
		const bool	add = `false`
	)		const

calculate \hat{v}|\psi>

Parameters

psi_in	Psi class which contains some information
n_npwx	nbands * NPOL
tmpsi_in	\|\psi_i> size: n_npwx*npwx
tmvpsi	\hat{v}\|\psi> size: 3n_npwxnpwx
add	true : tmvpsi = tmvpsi + v\|\psi> false: tmvpsi = v\|\psi>

<[Device, n_npwx * nkb] <\beta|\psi>

<[Device, n_npwx * 3*nkb] <\nabla\beta|\psi>

<[Device, nkb * n_npwx] sum of becp1

<[Device, 3*nkb * n_npwx] sum of becp2

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◆ init()

template<typename FPTYPE , typename Device >

void hamilt::Velocity< FPTYPE, Device >::init ( const int ik_in )

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Member Data Documentation

◆ deeq_

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

FPTYPE* hamilt::Velocity< FPTYPE, Device >::deeq_ = nullptr

private

[Device] D matrix for nonlocal pseudopotential

◆ gradvkb_

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

std::complex<FPTYPE>* hamilt::Velocity< FPTYPE, Device >::gradvkb_ = nullptr

private

[Device, 3*nkb * npwk_max] gradient of nonlocal pseudopotential gradvkb

◆ gx_

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

FPTYPE* hamilt::Velocity< FPTYPE, Device >::gx_ = nullptr

private

[Device, npwx] x component of G+K

◆ gy_

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

FPTYPE* hamilt::Velocity< FPTYPE, Device >::gy_ = nullptr

private

[Device, npwx] y component of G+K

◆ gz_

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

FPTYPE* hamilt::Velocity< FPTYPE, Device >::gz_ = nullptr

private

[Device, npwx] z component of G+K

◆ ik

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

int hamilt::Velocity< FPTYPE, Device >::ik =0

private

◆ isk

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

const int* hamilt::Velocity< FPTYPE, Device >::isk = nullptr

private

◆ nonlocal

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

bool hamilt::Velocity< FPTYPE, Device >::nonlocal = true

◆ ppcell

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

pseudopot_cell_vnl* hamilt::Velocity< FPTYPE, Device >::ppcell = nullptr

private

◆ tpiba

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

double hamilt::Velocity< FPTYPE, Device >::tpiba =0.0

private

◆ ucell

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

const UnitCell* hamilt::Velocity< FPTYPE, Device >::ucell = nullptr

private

◆ vkb_

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

std::complex<FPTYPE>* hamilt::Velocity< FPTYPE, Device >::vkb_ = nullptr

private

[Device, nkb * npwk_max] nonlocal pseudopotential vkb

◆ wfcpw

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

const ModulePW::PW_Basis_K* hamilt::Velocity< FPTYPE, Device >::wfcpw = nullptr

private

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

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

Public Member Functions

Public Attributes

Private Types

Private Attributes

Member Typedef Documentation

◆ castmem_complex_h2d_op

◆ castmem_var_h2d_op

◆ Complex

◆ delmem_complex_op

◆ delmem_var_op

◆ resmem_complex_op

◆ resmem_var_op

◆ setmem_complex_op

◆ syncmem_complex_d2h_op

◆ syncmem_complex_h2d_op

◆ syncmem_var_h2d_op

Constructor & Destructor Documentation

◆ Velocity()

◆ ~Velocity()

Member Function Documentation

◆ act()

◆ init()

Member Data Documentation

◆ deeq_

◆ gradvkb_

◆ gx_

◆ gy_

◆ gz_

◆ ik

◆ isk

◆ nonlocal

◆ ppcell

◆ tpiba

◆ ucell

◆ vkb_

◆ wfcpw