hamilt::FS_Kin_tools< FPTYPE, Device > Class Template Reference

#include <fs_kin_tools.h>

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

Public Member Functions
	FS_Kin_tools (const UnitCell &ucell_in, const K_Vectors *kv_in, const ModulePW::PW_Basis_K *wfc_basis_in, const ModuleBase::matrix &wg)
	~FS_Kin_tools ()
void	cal_gk (const int &ik)
	calculate G+k and store it in gk and also calculate kfac
void	cal_stress_kin (const int &ik, const int &npm, const bool &occ, const std::complex< FPTYPE > *psi)
	calculate stress tensor for kinetic energy stress = \sum_{G,k,i} wk(k) * gk_l(G) * gk_m(G) * d_kfac(G) * occ_i*|ppsi_i(G)|^2
void	symmetrize_stress (ModuleSymmetry::Symmetry *p_symm, ModuleBase::matrix &sigma)
	symmetrize the stress tensor

Protected Attributes
Device *	ctx = {}
base_device::DEVICE_CPU *	cpu_ctx = {}
base_device::AbacusDevice_t	device = {}
std::vector< FPTYPE >	gk3_
std::vector< FPTYPE * >	gk
std::vector< FPTYPE >	kfac
std::vector< FPTYPE >	s_kin
FPTYPE *	d_gk = nullptr
FPTYPE *	d_kfac = nullptr
const FPTYPE *	wg = nullptr
const FPTYPE *	wk = nullptr
const ModulePW::PW_Basis_K *	wfc_basis_ = nullptr
const UnitCell &	ucell_
const int	nksbands_

Private Types
using	resmem_var_op = base_device::memory::resize_memory_op< FPTYPE, Device >
using	setmem_var_op = base_device::memory::set_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	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< FPTYPE, base_device::DEVICE_CPU, Device >
using	cal_multi_dot_op = hamilt::cal_multi_dot_op< FPTYPE, Device >

Member Typedef Documentation

cal_multi_dot_op

template<typename FPTYPE , typename Device >

using hamilt::FS_Kin_tools< FPTYPE, Device >::cal_multi_dot_op = hamilt::cal_multi_dot_op<FPTYPE, Device>

private

delmem_var_op

template<typename FPTYPE , typename Device >

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

private

resmem_var_op

template<typename FPTYPE , typename Device >

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

private

setmem_var_op

template<typename FPTYPE , typename Device >

using hamilt::FS_Kin_tools< FPTYPE, Device >::setmem_var_op = base_device::memory::set_memory_op<FPTYPE, Device>

private

syncmem_var_d2h_op

template<typename FPTYPE , typename Device >

using hamilt::FS_Kin_tools< FPTYPE, Device >::syncmem_var_d2h_op = base_device::memory::synchronize_memory_op<FPTYPE, base_device::DEVICE_CPU, Device>

private

syncmem_var_h2d_op

template<typename FPTYPE , typename Device >

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

private

Constructor & Destructor Documentation

FS_Kin_tools()

template<typename FPTYPE , typename Device >

hamilt::FS_Kin_tools< FPTYPE, Device >::FS_Kin_tools	(	const UnitCell &	ucell_in,
		const K_Vectors *	kv_in,
		const ModulePW::PW_Basis_K *	wfc_basis_in,
		const ModuleBase::matrix &	wg
	)

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~FS_Kin_tools()

template<typename FPTYPE , typename Device >

hamilt::FS_Kin_tools< FPTYPE, Device >::~FS_Kin_tools

(

)

Member Function Documentation

cal_gk()

template<typename FPTYPE , typename Device >

void hamilt::FS_Kin_tools< FPTYPE, Device >::cal_gk

(

const int &

ik

)

calculate G+k and store it in gk and also calculate kfac

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cal_stress_kin()

template<typename FPTYPE , typename Device >

void hamilt::FS_Kin_tools< FPTYPE, Device >::cal_stress_kin	(	const int &	ik,
		const int &	npm,
		const bool &	occ,
		const std::complex< FPTYPE > *	psi
	)

calculate stress tensor for kinetic energy stress = \sum_{G,k,i} wk(k) * gk_l(G) * gk_m(G) * d_kfac(G) * occ_i*|ppsi_i(G)|^2

Parameters

ik	k-point index
npm	number of bands
occ	if use the occupation of the bands
psi	wavefunctions

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symmetrize_stress()

template<typename FPTYPE , typename Device >

void hamilt::FS_Kin_tools< FPTYPE, Device >::symmetrize_stress	(	ModuleSymmetry::Symmetry *	p_symm,
		ModuleBase::matrix &	sigma
	)

symmetrize the stress tensor

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Member Data Documentation

cpu_ctx

template<typename FPTYPE , typename Device >

base_device::DEVICE_CPU* hamilt::FS_Kin_tools< FPTYPE, Device >::cpu_ctx = {}

protected

ctx

template<typename FPTYPE , typename Device >

Device* hamilt::FS_Kin_tools< FPTYPE, Device >::ctx = {}

protected

d_gk

template<typename FPTYPE , typename Device >

FPTYPE* hamilt::FS_Kin_tools< FPTYPE, Device >::d_gk = nullptr

protected

d_kfac

template<typename FPTYPE , typename Device >

FPTYPE* hamilt::FS_Kin_tools< FPTYPE, Device >::d_kfac = nullptr

protected

device

template<typename FPTYPE , typename Device >

base_device::AbacusDevice_t hamilt::FS_Kin_tools< FPTYPE, Device >::device = {}

protected

gk

template<typename FPTYPE , typename Device >

std::vector<FPTYPE*> hamilt::FS_Kin_tools< FPTYPE, Device >::gk

protected

gk3_

template<typename FPTYPE , typename Device >

std::vector<FPTYPE> hamilt::FS_Kin_tools< FPTYPE, Device >::gk3_

protected

kfac

template<typename FPTYPE , typename Device >

std::vector<FPTYPE> hamilt::FS_Kin_tools< FPTYPE, Device >::kfac

protected

nksbands_

template<typename FPTYPE , typename Device >

const int hamilt::FS_Kin_tools< FPTYPE, Device >::nksbands_

protected

s_kin

template<typename FPTYPE , typename Device >

std::vector<FPTYPE> hamilt::FS_Kin_tools< FPTYPE, Device >::s_kin

protected

ucell_

template<typename FPTYPE , typename Device >

const UnitCell& hamilt::FS_Kin_tools< FPTYPE, Device >::ucell_

protected

wfc_basis_

template<typename FPTYPE , typename Device >

const ModulePW::PW_Basis_K* hamilt::FS_Kin_tools< FPTYPE, Device >::wfc_basis_ = nullptr

protected

wg

template<typename FPTYPE , typename Device >

const FPTYPE* hamilt::FS_Kin_tools< FPTYPE, Device >::wg = nullptr

protected

wk

template<typename FPTYPE , typename Device >

const FPTYPE* hamilt::FS_Kin_tools< FPTYPE, Device >::wk = nullptr

protected

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

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