#include <forces.h>

Inheritance diagram for Forces< FPTYPE, Device >:

Collaboration diagram for Forces< FPTYPE, Device >:

Public Member Functions
	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)

Protected Member Functions
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
int	nat = 0

int	npwx = 0

Device *	ctx = {}

base_device::DEVICE_CPU *	cpu_ctx = {}

base_device::AbacusDevice_t	device = {}

Private Types
using	gemm_op = ModuleBase::gemm_op< std::complex< 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	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	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	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 >

Friends
template<typename T >
class	Force_Stress_LCAO

Member Typedef Documentation

◆ delmem_complex_h_op

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

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

private

◆ delmem_var_op

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

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

private

◆ resmem_var_op

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

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

private

◆ syncmem_complex_d2h_op

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

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

private

Constructor & Destructor Documentation

◆ Forces()

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

Forces< FPTYPE, Device >::Forces ( const int nat_in )

inline

◆ ~Forces()

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

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

inline

Member Function Documentation

◆ cal_force()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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`
	)

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◆ cal_force_cc()

template<typename FPTYPE , typename Device >

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

protected

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◆ cal_force_ew()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::cal_force_ew	(	const UnitCell &	ucell,
		ModuleBase::matrix &	forceion,
		const ModulePW::PW_Basis *const	rho_basis,
		const Structure_Factor *	p_sf
	)

protected

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◆ cal_force_loc()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::cal_force_loc	(	const UnitCell &	ucell,
		ModuleBase::matrix &	forcelc,
		const ModulePW::PW_Basis *const	rho_basis,
		const ModuleBase::matrix &	vloc,
		const Charge *const	chr
	)

protected

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◆ cal_force_nl()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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`
	)

protected

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.

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◆ cal_force_onsite()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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`
	)

protected

atomic force for DFT+U and DeltaSpin

Parameters

force_onsite,the	output atomic force
wg,the	weight of k points
wfc_basis,the	plane wave basis
ucell_in,the	unit cell
psi_in,the	wave function

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◆ cal_force_scc()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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
	)

protected

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◆ cal_force_us()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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
	)

protected

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◆ cal_ylm()

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

void Forces< FPTYPE, Device >::cal_ylm	(	int	lmax,
		int	npw,
		const FPTYPE *	gk_in,
		FPTYPE *	ylm
	)

protected

◆ deriv_drhoc()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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
	)

protected

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◆ deriv_drhoc_scc()

template<typename FPTYPE , typename Device >

void Forces< FPTYPE, Device >::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

the modulus of g for a given shell the fourier transform auxiliary memory for integration

counter on radial mesh points counter on g shells lower limit for loop on ngl

G=0 term

G <> 0 term ]

Friends And Related Symbol Documentation

◆ Force_Stress_LCAO

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

template<typename T >

friend class Force_Stress_LCAO

friend

Member Data Documentation

◆ cpu_ctx

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

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

protected

◆ ctx

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

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

protected

◆ device

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

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

protected

◆ nat

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

int Forces< FPTYPE, Device >::nat = 0

protected

◆ npwx

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

int Forces< FPTYPE, Device >::npwx = 0

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces_cc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces_nl.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces_onsite.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces_scc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/forces_us.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Friends

Member Typedef Documentation

◆ delmem_complex_h_op

◆ delmem_complex_op

◆ delmem_int_op

◆ delmem_var_op

◆ gemm_op

◆ resmem_complex_h_op

◆ resmem_complex_op

◆ resmem_int_op

◆ resmem_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

◆ Forces()

◆ ~Forces()

Member Function Documentation

◆ cal_force()

◆ cal_force_cc()

◆ cal_force_ew()

◆ cal_force_loc()

◆ cal_force_nl()

◆ cal_force_onsite()

◆ cal_force_scc()

◆ cal_force_us()

◆ cal_ylm()

◆ deriv_drhoc()

◆ deriv_drhoc_scc()

Friends And Related Symbol Documentation

◆ Force_Stress_LCAO

Member Data Documentation

◆ cpu_ctx

◆ ctx

◆ device

◆ nat

◆ npwx