#include <stress_pw.h>

Inheritance diagram for Stress_PW< FPTYPE, Device >:

Collaboration diagram for Stress_PW< FPTYPE, Device >:

Public Member Functions
	Stress_PW (const elecstate::ElecState *pelec_in)

void	cal_stress (ModuleBase::matrix &smearing_sigmatot, UnitCell &ucell, const pseudopot_cell_vl &locpp, const pseudopot_cell_vnl &nlpp, ModulePW::PW_Basis rho_basis, ModuleSymmetry::Symmetry p_symm, Structure_Factor p_sf, K_Vectors p_kv, ModulePW::PW_Basis_K wfc_basis, const psi::Psi< std::complex< FPTYPE >, Device > d_psi_in=nullptr)

Public Member Functions inherited from Stress_Func< FPTYPE, Device >
	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 Member Functions
void	stress_vdw (ModuleBase::matrix &smearing_sigma, UnitCell &ucell)

void	stress_us (ModuleBase::matrix &sigma, ModulePW::PW_Basis *rho_basis, const pseudopot_cell_vnl &nlpp, const UnitCell &ucell)

void	stress_exx (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, ModulePW::PW_Basis rho_basis, ModulePW::PW_Basis_K wfc_basis, const K_Vectors p_kv, const psi::Psi< std::complex< FPTYPE >, Device > d_psi_in, const UnitCell &ucell)

Protected Attributes
const elecstate::ElecState *	pelec = nullptr

Protected Attributes inherited from Stress_Func< FPTYPE, Device >
Device *	ctx = {}

base_device::DEVICE_CPU *	cpu_ctx = {}

base_device::AbacusDevice_t	device = {}

pseudopot_cell_vnl *	nlpp = nullptr

const UnitCell *	ucell = nullptr

Constructor & Destructor Documentation

◆ Stress_PW()

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

Stress_PW< FPTYPE, Device >::Stress_PW ( const elecstate::ElecState * pelec_in )

inline

Member Function Documentation

◆ cal_stress()

template<typename FPTYPE , typename Device >

void Stress_PW< FPTYPE, Device >::cal_stress	(	ModuleBase::matrix &	smearing_sigmatot,
		UnitCell &	ucell,
		const pseudopot_cell_vl &	locpp,
		const pseudopot_cell_vnl &	nlpp,
		ModulePW::PW_Basis *	rho_basis,
		ModuleSymmetry::Symmetry *	p_symm,
		Structure_Factor *	p_sf,
		K_Vectors *	p_kv,
		ModulePW::PW_Basis_K *	wfc_basis,
		const psi::Psi< std::complex< FPTYPE >, Device > *	d_psi_in = `nullptr`
	)

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◆ stress_exx()

template<typename FPTYPE , typename Device >

void Stress_PW< FPTYPE, Device >::stress_exx	(	ModuleBase::matrix &	sigma,
		const ModuleBase::matrix &	wg,
		ModulePW::PW_Basis *	rho_basis,
		ModulePW::PW_Basis_K *	wfc_basis,
		const K_Vectors *	p_kv,
		const psi::Psi< std::complex< FPTYPE >, Device > *	d_psi_in,
		const UnitCell &	ucell
	)

protected

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◆ stress_us()

template<typename FPTYPE , typename Device >

void Stress_PW< FPTYPE, Device >::stress_us	(	ModuleBase::matrix &	sigma,
		ModulePW::PW_Basis *	rho_basis,
		const pseudopot_cell_vnl &	nlpp,
		const UnitCell &	ucell
	)

protected

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◆ stress_vdw()

template<typename FPTYPE , typename Device >

void Stress_PW< FPTYPE, Device >::stress_vdw	(	ModuleBase::matrix &	smearing_sigma,
		UnitCell &	ucell
	)

protected

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Member Data Documentation

◆ pelec

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

const elecstate::ElecState* Stress_PW< FPTYPE, Device >::pelec = 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_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_exx.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_func_us.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/stress_pw.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ Stress_PW()

Member Function Documentation

◆ cal_stress()

◆ stress_exx()

◆ stress_us()

◆ stress_vdw()

Member Data Documentation

◆ pelec