#include <sto_forces.h>

Inheritance diagram for Sto_Forces< FPTYPE, Device >:

Collaboration diagram for Sto_Forces< FPTYPE, Device >:

Public Member Functions
	Sto_Forces (const int nat_in)

	~Sto_Forces ()

void	cal_stoforce (ModuleBase::matrix &force, const elecstate::ElecState &elec, ModulePW::PW_Basis rho_basis, ModuleSymmetry::Symmetry p_symm, const Structure_Factor p_sf, K_Vectors pkv, ModulePW::PW_Basis_K *wfc_basis, const pseudopot_cell_vl &locpp, const pseudopot_cell_vnl &nlpp, UnitCell &ucell, const psi::Psi< std::complex< FPTYPE >, Device > &psi_in, const Stochastic_WF< std::complex< FPTYPE >, Device > &stowf)

Public Member Functions inherited from Forces< FPTYPE, Device >
	Forces (const int nat_in)

	~Forces ()

void	cal_force (UnitCell &ucell, ModuleBase::matrix &force, const elecstate::ElecState &elec, const ModulePW::PW_Basis const rho_basis, ModuleSymmetry::Symmetry p_symm, Structure_Factor p_sf, surchem &solvent, const pseudopot_cell_vl locpp, const pseudopot_cell_vnl nlpp=nullptr, K_Vectors pkv=nullptr, ModulePW::PW_Basis_K psi_basis=nullptr, const psi::Psi< std::complex< FPTYPE >, Device > psi_in=nullptr)

Private Types
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	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< FPTYPE, base_device::DEVICE_CPU, Device >

Private Member Functions
void	cal_sto_force_nl (ModuleBase::matrix &forcenl, const ModuleBase::matrix &wg, K_Vectors p_kv, ModulePW::PW_Basis_K wfc_basis, const Structure_Factor *p_sf, const pseudopot_cell_vnl &nlpp, const UnitCell &ucell, const psi::Psi< std::complex< FPTYPE >, Device > &psi_in, const Stochastic_WF< std::complex< FPTYPE >, Device > &stowf)

Additional Inherited Members
Protected Member Functions inherited from Forces< FPTYPE, Device >
void	cal_force_loc (const UnitCell &ucell, ModuleBase::matrix &forcelc, const ModulePW::PW_Basis const rho_basis, const ModuleBase::matrix &vloc, const Charge const chr)

void	cal_force_ew (const UnitCell &ucell, ModuleBase::matrix &forceion, const ModulePW::PW_Basis const rho_basis, const Structure_Factor p_sf)

void	cal_force_cc (ModuleBase::matrix &forcecc, const ModulePW::PW_Basis const rho_basis, const Charge const chr, const bool *numeric, UnitCell &ucell_in)

void	cal_force_nl (ModuleBase::matrix &forcenl, const ModuleBase::matrix &wg, const ModuleBase::matrix &ekb, const K_Vectors p_kv, const ModulePW::PW_Basis_K psi_basis, const Structure_Factor p_sf, const pseudopot_cell_vnl &nlpp_in, const UnitCell &ucell_in, const psi::Psi< std::complex< FPTYPE >, Device > psi_in=nullptr)
	This routine computes the atomic force of non-local pseudopotential F^{NL}_i = \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 \beta_{lm}^I(\mathbf{G+K})*(-j)^l(\mathbf{G+K})_i \|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 \| \nabla beta> --— third line in the above equation.

void	cal_force_onsite (ModuleBase::matrix &force_onsite, const ModuleBase::matrix &wg, const ModulePW::PW_Basis_K wfc_basis, const UnitCell &ucell_in, const psi::Psi< std::complex< FPTYPE >, Device > psi_in=nullptr)
	atomic force for DFT+U and DeltaSpin

void	cal_force_scc (ModuleBase::matrix &forcescc, const ModulePW::PW_Basis const rho_basis, const ModuleBase::matrix &v_current, const bool vnew_exist, const bool numeric, const UnitCell &ucell_in)

void	cal_force_us (ModuleBase::matrix &forcenl, const ModulePW::PW_Basis *const rho_basis, const pseudopot_cell_vnl &ppcell_in, const elecstate::ElecState &elec, const UnitCell &ucell)

void	cal_ylm (int lmax, int npw, const FPTYPE gk_in, FPTYPE ylm)

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

void	deriv_drhoc_scc (const bool &numeric, const int mesh, const FPTYPE r, const FPTYPE rab, const FPTYPE rhoc, FPTYPE drhocg, const ModulePW::PW_Basis *const rho_basis, const UnitCell &ucell_in)

Protected Attributes inherited from Forces< FPTYPE, Device >
int	nat = 0

int	npwx = 0

Device *	ctx = {}

base_device::DEVICE_CPU *	cpu_ctx = {}

base_device::AbacusDevice_t	device = {}