#include <stress_func.h>

Inheritance diagram for Stress_Func< FPTYPE, Device >:

Collaboration diagram for Stress_Func< FPTYPE, Device >:

Public Member Functions
	Stress_Func ()

	~Stress_Func ()

void	stress_kin (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, ModuleSymmetry::Symmetry p_symm, K_Vectors p_kv, ModulePW::PW_Basis_K wfc_basis, const UnitCell &ucell_in, const psi::Psi< std::complex< FPTYPE >, Device > psi_in=nullptr)

void	stress_har (const UnitCell &ucell, ModuleBase::matrix &sigma, ModulePW::PW_Basis rho_basis, const bool is_pw, const Charge const chr)

void	stress_ewa (const UnitCell &ucell, ModuleBase::matrix &sigma, ModulePW::PW_Basis *rho_basis, const bool is_pw)

void	stress_loc (const UnitCell &ucell, ModuleBase::matrix &sigma, ModulePW::PW_Basis rho_basis, const ModuleBase::matrix &vloc, const Structure_Factor p_sf, const bool is_pw, const Charge *const chr)

void	dvloc_of_g (const int &msh, const FPTYPE rab, const FPTYPE r, const FPTYPE vloc_at, const FPTYPE &zp, FPTYPE dvloc, ModulePW::PW_Basis *rho_basis, const UnitCell &ucell_in)

void	dvloc_coulomb (const UnitCell &ucell, const FPTYPE &zp, FPTYPE dvloc, ModulePW::PW_Basis rho_basis)
	compute the derivative of the coulomb potential in reciprocal space D V(g^2) / D g^2 = 4pi e^2/omegai /G^4

void	stress_cc (ModuleBase::matrix &sigma, ModulePW::PW_Basis rho_basis, UnitCell &ucell, const Structure_Factor p_sf, const bool is_pw, const bool numeric, const Charge const chr)

void	deriv_drhoc (const bool &numeric, const double &omega, const double &tpiba2, const int mesh, const FPTYPE r, const FPTYPE rab, const FPTYPE rhoc, FPTYPE drhocg, ModulePW::PW_Basis *rho_basis, int type)

void	stress_gga (const UnitCell &ucell, ModuleBase::matrix &sigma, ModulePW::PW_Basis rho_basis, const Charge const chr)

void	stress_mgga (const UnitCell &ucell, ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, const ModuleBase::matrix &v_ofk, const Charge const chr, K_Vectors p_kv, ModulePW::PW_Basis_K wfc_basis, const psi::Psi< std::complex< FPTYPE >, Device > psi_in)

void	stress_nl (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, const ModuleBase::matrix &ekb, Structure_Factor p_sf, K_Vectors p_kv, ModuleSymmetry::Symmetry p_symm, ModulePW::PW_Basis_K wfc_basis, const psi::Psi< std::complex< FPTYPE >, Device > *psi_in, const pseudopot_cell_vnl &nlpp_in, const UnitCell &ucell_in)
	This routine computes the atomic force of non-local pseudopotential Stress^{NL}_{ij} = -1/\Omega \sum_{n,k}f_{nk}\sum_I \sum_{lm,l'm'}D_{l,l'}^{I} [ \sum_G \langle c_{nk}(\mathbf{G+K})\|\beta_{lm}^I(\mathbf{G+K})\rangle * \sum_{G'}\langle \partial \beta_{lm}^I(\mathbf{G+K})/\partial \varepsilon_{ij} \|c_{nk}(\mathbf{G+K})\rangle ] there would be three parts in the above equation: (1) sum over becp and dbecp with D_{l,l'}^{I} --— first line in the above equation (2) calculate becp = <psi \| beta> --— second line in the above equation (3) calculate dbecp = <psi \| dbeta> --— third line in the above equation.

void	stress_onsite (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, const ModulePW::PW_Basis_K wfc_basis, const UnitCell &ucell_in, const psi::Psi< std::complex< FPTYPE >, Device > psi_in, ModuleSymmetry::Symmetry *p_symm)
	This routine computes the stress contribution from the DFT+U and DeltaSpin calculations Stress^{NL}_{ij} = -1/\Omega \sum_{n,k}f_{nk}\sum_I \sum_{lm,l'm'}(V^U_{lmm'\sigma\sigma'} + f(\lambda,\sigma\sigma')) [ \sum_G \langle c_{nk}(\mathbf{G+K})\|\alpha_{lm}^I(\mathbf{G+K})\rangle * \sum_{G'}\langle \partial \alpha_{lm}^I(\mathbf{G+K})/\partial \varepsilon_{ij} \|c_{nk}(\mathbf{G+K})\rangle ] there would be three parts in the above equation: (1) sum over becp and dbecp with f(U+\lambda, \sigma\sigma', lmm')^{I} --— first line in the above equation (2) calculate becp = <psi \| alpha> --— second line in the above equation (3) calculate dbecp = <psi \| dalpha> --— third line in the above equation.

void	get_dvnl1 (ModuleBase::ComplexMatrix &vkb, const int ik, const int ipol, Structure_Factor p_sf, ModulePW::PW_Basis_K wfc_basis)

void	get_dvnl2 (ModuleBase::ComplexMatrix &vkb, const int ik, Structure_Factor p_sf, ModulePW::PW_Basis_K wfc_basis)

FPTYPE	Polynomial_Interpolation_nl (const ModuleBase::realArray &table, const int &dim1, const int &dim2, const int &dim3, const FPTYPE &table_interval, const FPTYPE &x)

void	dqvan2 (const pseudopot_cell_vnl &ppcell_in, const int ih, const int jh, const int itype, const int ipol, const int ng, const ModuleBase::Vector3< FPTYPE > g, const FPTYPE qnorm, const FPTYPE &tpiba, const ModuleBase::matrix &ylmk0, const ModuleBase::matrix &dylmk0, std::complex< FPTYPE > *dqg)
	Compute the derivatives of the radial Fourier transform of the Q functions.

Protected Attributes
Device *	ctx = {}

base_device::DEVICE_CPU *	cpu_ctx = {}

base_device::AbacusDevice_t	device = {}

pseudopot_cell_vnl *	nlpp = nullptr

const UnitCell *	ucell = nullptr

Private Types
using	gemm_op = ModuleBase::gemm_op< std::complex< FPTYPE >, Device >

using	cal_stress_nl_op = hamilt::cal_stress_nl_op< FPTYPE, Device >

using	cal_dbecp_noevc_nl_op = hamilt::cal_dbecp_noevc_nl_op< FPTYPE, Device >

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

using	resmem_complex_h_op = base_device::memory::resize_memory_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >

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	delmem_complex_h_op = base_device::memory::delete_memory_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >

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

using	resmem_var_h_op = base_device::memory::resize_memory_op< FPTYPE, base_device::DEVICE_CPU >

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	delmem_var_h_op = base_device::memory::delete_memory_op< FPTYPE, base_device::DEVICE_CPU >

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	resmem_int_op = base_device::memory::resize_memory_op< int, Device >

using	delmem_int_op = base_device::memory::delete_memory_op< int, Device >

using	syncmem_int_h2d_op = base_device::memory::synchronize_memory_op< int, Device, base_device::DEVICE_CPU >

using	cal_vq_op = hamilt::cal_vq_op< FPTYPE, Device >

using	cal_vq_deri_op = hamilt::cal_vq_deri_op< FPTYPE, Device >

using	cal_vkb_op = hamilt::cal_vkb_op< FPTYPE, Device >

using	cal_vkb_deri_op = hamilt::cal_vkb_deri_op< FPTYPE, Device >

Member Typedef Documentation

◆ cal_dbecp_noevc_nl_op

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

using Stress_Func< FPTYPE, Device >::cal_dbecp_noevc_nl_op = hamilt::cal_dbecp_noevc_nl_op<FPTYPE, Device>

private

◆ cal_stress_nl_op

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

using Stress_Func< FPTYPE, Device >::cal_stress_nl_op = hamilt::cal_stress_nl_op<FPTYPE, Device>

private

◆ cal_vkb_deri_op

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

using Stress_Func< FPTYPE, Device >::cal_vkb_deri_op = hamilt::cal_vkb_deri_op<FPTYPE, Device>

private

◆ cal_vkb_op

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

using Stress_Func< FPTYPE, Device >::cal_vkb_op = hamilt::cal_vkb_op<FPTYPE, Device>

private

◆ cal_vq_deri_op

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

using Stress_Func< FPTYPE, Device >::cal_vq_deri_op = hamilt::cal_vq_deri_op<FPTYPE, Device>

private

◆ cal_vq_op

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

using Stress_Func< FPTYPE, Device >::cal_vq_op = hamilt::cal_vq_op<FPTYPE, Device>

private

◆ delmem_complex_h_op

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

using Stress_Func< FPTYPE, Device >::delmem_complex_h_op = base_device::memory::delete_memory_op<std::complex<FPTYPE>, base_device::DEVICE_CPU>

private

◆ delmem_complex_op

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

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

private

◆ delmem_int_op

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

using Stress_Func< FPTYPE, Device >::delmem_int_op = base_device::memory::delete_memory_op<int, Device>

private

◆ delmem_var_h_op

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

using Stress_Func< FPTYPE, Device >::delmem_var_h_op = base_device::memory::delete_memory_op<FPTYPE, base_device::DEVICE_CPU>

private

◆ delmem_var_op

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

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

private

◆ gemm_op

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

using Stress_Func< FPTYPE, Device >::gemm_op = ModuleBase::gemm_op<std::complex<FPTYPE>, Device>

private

◆ resmem_complex_h_op

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

using Stress_Func< FPTYPE, Device >::resmem_complex_h_op = base_device::memory::resize_memory_op<std::complex<FPTYPE>, base_device::DEVICE_CPU>

private

◆ resmem_complex_op

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

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

private

◆ resmem_int_op

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

using Stress_Func< FPTYPE, Device >::resmem_int_op = base_device::memory::resize_memory_op<int, Device>

private

◆ resmem_var_h_op

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

using Stress_Func< FPTYPE, Device >::resmem_var_h_op = base_device::memory::resize_memory_op<FPTYPE, base_device::DEVICE_CPU>

private

◆ resmem_var_op

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

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

private

◆ setmem_var_op

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

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

private

◆ syncmem_complex_d2h_op

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

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

private

◆ syncmem_int_h2d_op

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

using Stress_Func< FPTYPE, Device >::syncmem_int_h2d_op = base_device::memory::synchronize_memory_op<int, Device, base_device::DEVICE_CPU>

private

◆ syncmem_var_d2h_op

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

using Stress_Func< 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 = base_device::DEVICE_CPU>

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

private

Constructor & Destructor Documentation

◆ Stress_Func()

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

Stress_Func< FPTYPE, Device >::Stress_Func ( )

inline

◆ ~Stress_Func()

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

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

inline

Member Function Documentation

◆ deriv_drhoc()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::deriv_drhoc	(	const bool &	numeric,
		const double &	omega,
		const double &	tpiba2,
		const int	mesh,
		const FPTYPE *	r,
		const FPTYPE *	rab,
		const FPTYPE *	rhoc,
		FPTYPE *	drhocg,
		ModulePW::PW_Basis *	rho_basis,
		int	type
	)

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◆ dqvan2()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::dqvan2	(	const pseudopot_cell_vnl &	ppcell_in,
		const int	ih,
		const int	jh,
		const int	itype,
		const int	ipol,
		const int	ng,
		const ModuleBase::Vector3< FPTYPE > *	g,
		const FPTYPE *	qnorm,
		const FPTYPE &	tpiba,
		const ModuleBase::matrix &	ylmk0,
		const ModuleBase::matrix &	dylmk0,
		std::complex< FPTYPE > *	dqg
	)

Compute the derivatives of the radial Fourier transform of the Q functions.

This routine computes the derivatives of the Fourier transform of the Q function needed in stress assuming that the radial fourier transform is already computed and stored in table qrad. The formula implemented here is:

dq(g,i,j) = sum_lm (-i)^l ap(lm,i,j) * ( yr_lm(g^) dqrad(g,l,i,j) + dyr_lm(g^) qrad(g,l,i,j))

Parameters

ih	[in] the first index of Q
jh	[in] the second index of Q
itype	[in] the atomic type
ipol	[in] the polarization of the derivative
ng	[in] the number of G vectors
g	[in] the G vectors
qnorm	[in] the norm of q+g vectors
tpiba	[in] 2pi/a factor, multiplies G vectors
ylmk0	[in] the real spherical harmonics
dylmk0	[in] derivetives of spherical harmonics
dqg	[out] the Fourier transform of interest

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◆ dvloc_coulomb()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::dvloc_coulomb	(	const UnitCell &	ucell,
		const FPTYPE &	zp,
		FPTYPE *	dvloc,
		ModulePW::PW_Basis *	rho_basis
	)

compute the derivative of the coulomb potential in reciprocal space D V(g^2) / D g^2 = 4pi e^2/omegai /G^4

◆ dvloc_of_g()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::dvloc_of_g	(	const int &	msh,
		const FPTYPE *	rab,
		const FPTYPE *	r,
		const FPTYPE *	vloc_at,
		const FPTYPE &	zp,
		FPTYPE *	dvloc,
		ModulePW::PW_Basis *	rho_basis,
		const UnitCell &	ucell_in
	)

◆ get_dvnl1()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::get_dvnl1	(	ModuleBase::ComplexMatrix &	vkb,
		const int	ik,
		const int	ipol,
		Structure_Factor *	p_sf,
		ModulePW::PW_Basis_K *	wfc_basis
	)

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◆ get_dvnl2()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::get_dvnl2	(	ModuleBase::ComplexMatrix &	vkb,
		const int	ik,
		Structure_Factor *	p_sf,
		ModulePW::PW_Basis_K *	wfc_basis
	)

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◆ Polynomial_Interpolation_nl()

template<typename FPTYPE , typename Device >

FPTYPE Stress_Func< FPTYPE, Device >::Polynomial_Interpolation_nl	(	const ModuleBase::realArray &	table,
		const int &	dim1,
		const int &	dim2,
		const int &	dim3,
		const FPTYPE &	table_interval,
		const FPTYPE &	x
	)

◆ stress_cc()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_cc	(	ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		UnitCell &	ucell,
		const Structure_Factor *	p_sf,
		const bool	is_pw,
		const bool *	numeric,
		const Charge *const	chr
	)

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◆ stress_ewa()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_ewa	(	const UnitCell &	ucell,
		ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		const bool	is_pw
	)

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◆ stress_gga()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_gga	(	const UnitCell &	ucell,
		ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		const Charge *const	chr
	)

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◆ stress_har()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_har	(	const UnitCell &	ucell,
		ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		const bool	is_pw,
		const Charge *const	chr
	)

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◆ stress_kin()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_kin	(	ModuleBase::matrix &	sigma,
		const ModuleBase::matrix &	wg,
		ModuleSymmetry::Symmetry *	p_symm,
		K_Vectors *	p_kv,
		ModulePW::PW_Basis_K *	wfc_basis,
		const UnitCell &	ucell_in,
		const psi::Psi< std::complex< FPTYPE >, Device > *	psi_in = `nullptr`
	)

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◆ stress_loc()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_loc	(	const UnitCell &	ucell,
		ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		const ModuleBase::matrix &	vloc,
		const Structure_Factor *	p_sf,
		const bool	is_pw,
		const Charge *const	chr
	)

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◆ stress_mgga()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_mgga	(	const UnitCell &	ucell,
		ModuleBase::matrix &	sigma,
		const ModuleBase::matrix &	wg,
		const ModuleBase::matrix &	v_ofk,
		const Charge *const	chr,
		K_Vectors *	p_kv,
		ModulePW::PW_Basis_K *	wfc_basis,
		const psi::Psi< std::complex< FPTYPE >, Device > *	psi_in
	)

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◆ stress_nl()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_nl	(	ModuleBase::matrix &	sigma,
		const ModuleBase::matrix &	wg,
		const ModuleBase::matrix &	ekb,
		Structure_Factor *	p_sf,
		K_Vectors *	p_kv,
		ModuleSymmetry::Symmetry *	p_symm,
		ModulePW::PW_Basis_K *	wfc_basis,
		const psi::Psi< std::complex< FPTYPE >, Device > *	psi_in,
		const pseudopot_cell_vnl &	nlpp_in,
		const UnitCell &	ucell_in
	)

This routine computes the atomic force of non-local pseudopotential Stress^{NL}_{ij} = -1/\Omega \sum_{n,k}f_{nk}\sum_I \sum_{lm,l'm'}D_{l,l'}^{I} [ \sum_G \langle c_{nk}(\mathbf{G+K})|\beta_{lm}^I(\mathbf{G+K})\rangle * \sum_{G'}\langle \partial \beta_{lm}^I(\mathbf{G+K})/\partial \varepsilon_{ij} |c_{nk}(\mathbf{G+K})\rangle ] there would be three parts in the above equation: (1) sum over becp and dbecp with D_{l,l'}^{I} --— first line in the above equation (2) calculate becp = <psi | beta> --— second line in the above equation (3) calculate dbecp = <psi | dbeta> --— third line in the above equation.

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◆ stress_onsite()

template<typename FPTYPE , typename Device >

void Stress_Func< FPTYPE, Device >::stress_onsite	(	ModuleBase::matrix &	sigma,
		const ModuleBase::matrix &	wg,
		const ModulePW::PW_Basis_K *	wfc_basis,
		const UnitCell &	ucell_in,
		const psi::Psi< std::complex< FPTYPE >, Device > *	psi_in,
		ModuleSymmetry::Symmetry *	p_symm
	)

This routine computes the stress contribution from the DFT+U and DeltaSpin calculations Stress^{NL}_{ij} = -1/\Omega \sum_{n,k}f_{nk}\sum_I \sum_{lm,l'm'}(V^U_{lmm'\sigma\sigma'} + f(\lambda,\sigma\sigma')) [ \sum_G \langle c_{nk}(\mathbf{G+K})|\alpha_{lm}^I(\mathbf{G+K})\rangle * \sum_{G'}\langle \partial \alpha_{lm}^I(\mathbf{G+K})/\partial \varepsilon_{ij} |c_{nk}(\mathbf{G+K})\rangle ] there would be three parts in the above equation: (1) sum over becp and dbecp with f(U+\lambda, \sigma\sigma', lmm')^{I} --— first line in the above equation (2) calculate becp = <psi | alpha> --— second line in the above equation (3) calculate dbecp = <psi | dalpha> --— third line in the above equation.

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Member Data Documentation

◆ cpu_ctx

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

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

protected

◆ ctx

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

Device* Stress_Func< FPTYPE, Device >::ctx = {}

protected

◆ device

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

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

protected

◆ nlpp

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

pseudopot_cell_vnl* Stress_Func< FPTYPE, Device >::nlpp = nullptr

protected

◆ ucell

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

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

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_cc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_ewa.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_gga.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_har.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_kin.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_loc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_mgga.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_nl.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_onsite.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_us.cpp

Public Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ cal_dbecp_noevc_nl_op

◆ cal_stress_nl_op

◆ cal_vkb_deri_op

◆ cal_vkb_op

◆ cal_vq_deri_op

◆ cal_vq_op

◆ delmem_complex_h_op

◆ delmem_complex_op

◆ delmem_int_op

◆ delmem_var_h_op

◆ delmem_var_op

◆ gemm_op

◆ resmem_complex_h_op

◆ resmem_complex_op

◆ resmem_int_op

◆ resmem_var_h_op

◆ resmem_var_op

◆ setmem_complex_op

◆ setmem_var_op

◆ syncmem_complex_d2h_op

◆ syncmem_complex_h2d_op

◆ syncmem_int_h2d_op

◆ syncmem_var_d2h_op

◆ syncmem_var_h2d_op

Constructor & Destructor Documentation

◆ Stress_Func()

◆ ~Stress_Func()

Member Function Documentation

◆ deriv_drhoc()

◆ dqvan2()

◆ dvloc_coulomb()

◆ dvloc_of_g()

◆ get_dvnl1()

◆ get_dvnl2()

◆ Polynomial_Interpolation_nl()

◆ stress_cc()

◆ stress_ewa()

◆ stress_gga()

◆ stress_har()

◆ stress_kin()

◆ stress_loc()

◆ stress_mgga()

◆ stress_nl()

◆ stress_onsite()

Member Data Documentation

◆ cpu_ctx

◆ ctx

◆ device

◆ nlpp

◆ ucell