#include <sto_stress_pw.h>

Inheritance diagram for Sto_Stress_PW< FPTYPE, Device >:

Collaboration diagram for Sto_Stress_PW< FPTYPE, Device >:

Public Member Functions
	Sto_Stress_PW ()

	~Sto_Stress_PW ()

void	cal_stress (ModuleBase::matrix &sigmatot, const elecstate::ElecState &elec, 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 > &psi_in, const Stochastic_WF< std::complex< FPTYPE >, Device > &stowf, const Charge const chr, const pseudopot_cell_vl locpp, const pseudopot_cell_vnl nlpp, UnitCell &ucell_in)

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.

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_d2h_op = base_device::memory::synchronize_memory_op< FPTYPE, base_device::DEVICE_CPU, Device >

Private Member Functions
void	sto_stress_kin (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, ModuleSymmetry::Symmetry p_symm, K_Vectors p_kv, ModulePW::PW_Basis_K *wfc_basis, const psi::Psi< std::complex< FPTYPE >, Device > &psi_in, const Stochastic_WF< std::complex< FPTYPE >, Device > &stowf)

void	sto_stress_nl (ModuleBase::matrix &sigma, const ModuleBase::matrix &wg, Structure_Factor p_sf, ModuleSymmetry::Symmetry p_symm, K_Vectors p_kv, ModulePW::PW_Basis_K wfc_basis, const pseudopot_cell_vnl &nlpp, const UnitCell &ucell, const psi::Psi< std::complex< FPTYPE >, Device > &psi, const Stochastic_WF< std::complex< FPTYPE >, Device > &stowf)

Additional Inherited Members
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