#include <gint.h>

Inheritance diagram for Gint:

Collaboration diagram for Gint:

Public Types
using	T_psir_func = std::function< const ModuleBase::Array_Pool< double > &(const ModuleBase::Array_Pool< double > &psir_ylm, const Grid_Technique &gt, const int grid_index, const int is, const std::vector< int > &block_iw, const std::vector< int > &block_size, const std::vector< int > &block_index, const ModuleBase::Array_Pool< bool > &cal_flag)>

Public Member Functions
	~Gint ()

Gint &	operator= (Gint &&rhs)
	move operator for the next ESolver to directly use its infomation

hamilt::HContainer< double > *	get_hRGint () const

std::vector< hamilt::HContainer< double > * >	get_DMRGint () const

int	get_ncxyz () const

void	cal_gint (Gint_inout *inout)
	the unified interface to grid integration

void	prep_grid (const Grid_Technique &gt, const int &nbx_in, const int &nby_in, const int &nbz_in, const int &nbz_start_in, const int &ncxyz_in, const int &bx_in, const int &by_in, const int &bz_in, const int &bxyz_in, const int &nbxx_in, const int &ny_in, const int &nplane_in, const int &startz_current_in, const UnitCell ucell_in, const LCAO_Orbitals orb_in)
	preparing FFT grid

void	initialize_pvpR (const UnitCell &unitcell, const Grid_Driver *gd, const int &nspin)
	calculate the neighbor atoms of each atom in this processor size of BaseMatrix with be the non-parallel version

void	reset_DMRGint (const int &nspin)
	resize DMRGint to nspin and reallocate the memory

void	transfer_DM2DtoGrid (std::vector< hamilt::HContainer< double > * > DM2D)
	transfer DMR (2D para) to DMR (Grid para) in elecstate_lcao.cpp

Public Attributes
const Grid_Technique *	gridt = nullptr

const UnitCell *	ucell

T_psir_func	psir_func_1 = nullptr

T_psir_func	psir_func_2 = nullptr

Protected Member Functions
void	gpu_vlocal_interface (Gint_inout *inout)
	in cal_gint_gpu.cpp

void	gpu_rho_interface (Gint_inout *inout)

void	gpu_force_interface (Gint_inout *inout)

void	gint_kernel_vlocal (Gint_inout *inout)
	in cal_gint_cpu.cpp

void	gint_kernel_dvlocal (Gint_inout *inout)
	calculate H_mu_nu(local)=<phi_0\|vlocal\|dphi_R>

void	gint_kernel_vlocal_meta (Gint_inout *inout)
	calculate vlocal in meta-GGA functionals

void	gint_kernel_rho (Gint_inout *inout)
	calculate charge density rho(r)=\int D_munu \phi_mu \phi_nu

void	gint_kernel_tau (Gint_inout *inout)
	used in meta-GGA functional

void	gint_kernel_force (Gint_inout *inout)
	compute forces

void	gint_kernel_force_meta (Gint_inout *inout)
	compute forces related to meta-GGA functionals

void	cal_meshball_vlocal (const int na_grid, const int LD_pool, const int const block_size, const int const block_index, const int grid_index, const bool const const cal_flag, const double const const psir_ylm, const double const const psir_vlbr3, hamilt::HContainer< double > *hR)

void	gint_kernel_force (const int na_grid, const int grid_index, const double delta_r, double vldr3, const int is, const bool isforce, const bool isstress, ModuleBase::matrix fvl_dphi, ModuleBase::matrix *svl_dphi, const UnitCell &ucell)

void	gint_kernel_force_meta (const int na_grid, const int grid_index, const double delta_r, double vldr3, double vkdr3, const int is, const bool isforce, const bool isstress, ModuleBase::matrix fvl_dphi, ModuleBase::matrix svl_dphi, const UnitCell &ucell)

void	cal_meshball_force (const int grid_index, const int na_grid, const int const block_size, const int const block_index, const double const const psir_vlbr3_DMR, const double const const dpsir_x, const double const const dpsir_y, const double const const dpsir_z, ModuleBase::matrix *force)

void	cal_meshball_stress (const int na_grid, const int const block_index, const double const psir_vlbr3_DMR, const double const dpsirr, ModuleBase::matrix stress)

void	gint_kernel_rho (const int na_grid, const int grid_index, const double delta_r, int vindex, const int LD_pool, const UnitCell &ucell, Gint_inout inout)

void	cal_meshball_rho (const int na_grid, const int const block_index, const int const vindex, const double const const psir_ylm, const double const const psir_DMR, double *const rho)
	Use grid integrals to compute charge density in a meshball.

void	gint_kernel_tau (const int na_grid, const int grid_index, const double delta_r, int vindex, const int LD_pool, Gint_inout inout, const UnitCell &ucell)
	Use grid integrals to compute kinetic energy density tau.

void	cal_meshball_tau (const int na_grid, int block_index, int vindex, double dpsix, double dpsiy, double dpsiz, double dpsix_dm, double dpsiy_dm, double dpsiz_dm, double *rho)
	Use grid integrals to compute kinetic energy density tau.

Protected Attributes
int	nbx
	variables related to FFT grid

int	nby

int	nbz

int	ncxyz

int	nbz_start

int	bx

int	by

int	bz

int	bxyz

int	nbxx

int	ny

int	nplane

int	startz_current

hamilt::HContainer< double > *	hRGint = nullptr

std::vector< hamilt::HContainer< double > * >	hRGint_tmp
	size of vec is 4, only used when nspin = 4

hamilt::HContainer< std::complex< double > > *	hRGintCd = nullptr
	stores Hamiltonian in sparse format

std::vector< hamilt::HContainer< double > * >	DMRGint
	stores DMR in sparse format

hamilt::HContainer< double > *	DMRGint_full = nullptr
	tmp tools used in transfer_DM2DtoGrid

std::vector< hamilt::HContainer< double > >	pvdpRx_reduced

std::vector< hamilt::HContainer< double > >	pvdpRy_reduced

std::vector< hamilt::HContainer< double > >	pvdpRz_reduced

Detailed Description

namely Gint_Gamma and Gint_k, which contain specific operations for gamma point/multi-k calculations

Member Typedef Documentation

◆ T_psir_func

using Gint::T_psir_func = std::function< const ModuleBase::Array_Pool<double>&( const ModuleBase::Array_Pool<double> &psir_ylm, const Grid_Technique &gt, const int grid_index, const int is, const std::vector<int> &block_iw, const std::vector<int> &block_size, const std::vector<int> &block_index, const ModuleBase::Array_Pool<bool> &cal_flag)>

Constructor & Destructor Documentation

◆ ~Gint()

Gint::~Gint ( )

Member Function Documentation

◆ cal_gint()

void Gint::cal_gint ( Gint_inout * inout )

the unified interface to grid integration

Here is the call graph for this function:

Here is the caller graph for this function:

◆ cal_meshball_force()

void Gint::cal_meshball_force	(	const int	grid_index,
		const int	na_grid,
		const int *const	block_size,
		const int *const	block_index,
		const double const const	psir_vlbr3_DMR,
		const double const const	dpsir_x,
		const double const const	dpsir_y,
		const double const const	dpsir_z,
		ModuleBase::matrix *	force
	)

protected

Use grid integrals to compute the atomic force contributions na_grid: how many atoms on this (i,j,k) grid block_size: dim is [na_grid], number of columns of a band block_index: dim is [na_grid+1], total number of atomis orbitals psir_vlbr3_DMR: dim is [bxyz][LD_pool] dpsir_x: dim is [bxyz][LD_pool] dpsir_y: dim is [bxyz][LD_pool] dpsir_z: dim is [bxyz][LD_pool]

Here is the caller graph for this function:

◆ cal_meshball_rho()

void Gint::cal_meshball_rho	(	const int	na_grid,
		const int *const	block_index,
		const int *const	vindex,
		const double const const	psir_ylm,
		const double const const	psir_DMR,
		double *const	rho
	)

protected

Use grid integrals to compute charge density in a meshball.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ cal_meshball_stress()

void Gint::cal_meshball_stress	(	const int	na_grid,
		const int *const	block_index,
		const double *const	psir_vlbr3_DMR,
		const double *const	dpsirr,
		ModuleBase::matrix *	stress
	)

protected

Use grid integrals to compute the stress contributions na_grid: how many atoms on this (i,j,k) grid block_index: dim is [na_grid+1], total number of atomis orbitals

Here is the caller graph for this function:

◆ cal_meshball_tau()

void Gint::cal_meshball_tau	(	const int	na_grid,
		int *	block_index,
		int *	vindex,
		double **	dpsix,
		double **	dpsiy,
		double **	dpsiz,
		double **	dpsix_dm,
		double **	dpsiy_dm,
		double **	dpsiz_dm,
		double *	rho
	)

protected

Use grid integrals to compute kinetic energy density tau.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ cal_meshball_vlocal()

void Gint::cal_meshball_vlocal	(	const int	na_grid,
		const int	LD_pool,
		const int *const	block_size,
		const int *const	block_index,
		const int	grid_index,
		const bool const const	cal_flag,
		const double const const	psir_ylm,
		const double const const	psir_vlbr3,
		hamilt::HContainer< double > *	hR
	)

protected

calculate local potential contribution to the Hamiltonian na_grid: how many atoms on this (i,j,k) grid block_size: dim is [block_size], number of columns of a band block_index: dim is [na_grid+1], total number of atomic orbitals grid_index: index of grid group, for tracing iat cal_flag: dim is [bxyz][na_grid], whether the atom-grid distance is larger than cutoff psir_ylm: dim is [bxyz][LD_pool] psir_vlbr3: dim is [bxyz][LD_pool] hR: HContainer for storing the <phi_0|V|phi_R> matrix elements cal_meshball_vlocal is thread-safe!

Here is the call graph for this function:

Here is the caller graph for this function:

◆ get_DMRGint()

std::vector< hamilt::HContainer< double > * > Gint::get_DMRGint ( ) const

inline

◆ get_hRGint()

hamilt::HContainer< double > * Gint::get_hRGint ( ) const

inline

◆ get_ncxyz()

int Gint::get_ncxyz ( ) const

inline

◆ gint_kernel_dvlocal()

void Gint::gint_kernel_dvlocal ( Gint_inout * inout )

protected

calculate H_mu_nu(local)=<phi_0|vlocal|dphi_R>

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_force() [1/2]

void Gint::gint_kernel_force	(	const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		double *	vldr3,
		const int	is,
		const bool	isforce,
		const bool	isstress,
		ModuleBase::matrix *	fvl_dphi,
		ModuleBase::matrix *	svl_dphi,
		const UnitCell &	ucell
	)

protected

in gint_fvl.cpp calculate vl contributuion to force & stress via grid integrals

◆ gint_kernel_force() [2/2]

void Gint::gint_kernel_force ( Gint_inout * inout )

protected

compute forces

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_force_meta() [1/2]

void Gint::gint_kernel_force_meta	(	const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		double *	vldr3,
		double *	vkdr3,
		const int	is,
		const bool	isforce,
		const bool	isstress,
		ModuleBase::matrix *	fvl_dphi,
		ModuleBase::matrix *	svl_dphi,
		const UnitCell &	ucell
	)

protected

in gint_fvl.cpp calculate vl contributuion to force & stress via grid integrals used in meta-GGA calculations

◆ gint_kernel_force_meta() [2/2]

void Gint::gint_kernel_force_meta ( Gint_inout * inout )

protected

compute forces related to meta-GGA functionals

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_rho() [1/2]

void Gint::gint_kernel_rho	(	const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		int *	vindex,
		const int	LD_pool,
		const UnitCell &	ucell,
		Gint_inout *	inout
	)

protected

Use grid integrals to compute charge density in gint_k_rho.cpp calculate the charge density & kinetic energy density (tau) via grid integrals

◆ gint_kernel_rho() [2/2]

void Gint::gint_kernel_rho ( Gint_inout * inout )

protected

calculate charge density rho(r)=\int D_munu \phi_mu \phi_nu

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_tau() [1/2]

void Gint::gint_kernel_tau	(	const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		int *	vindex,
		const int	LD_pool,
		Gint_inout *	inout,
		const UnitCell &	ucell
	)

protected

Use grid integrals to compute kinetic energy density tau.

◆ gint_kernel_tau() [2/2]

void Gint::gint_kernel_tau ( Gint_inout * inout )

protected

used in meta-GGA functional

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_vlocal()

void Gint::gint_kernel_vlocal ( Gint_inout * inout )

protected

in cal_gint_cpu.cpp

When in OpenMP, it points to a newly allocated memory,

Prepare block information

Evaluate psi and dpsi on grids

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gint_kernel_vlocal_meta()

void Gint::gint_kernel_vlocal_meta ( Gint_inout * inout )

protected

calculate vlocal in meta-GGA functionals

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gpu_force_interface()

void Gint::gpu_force_interface ( Gint_inout * inout )

protected

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gpu_rho_interface()

void Gint::gpu_rho_interface ( Gint_inout * inout )

protected

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gpu_vlocal_interface()

void Gint::gpu_vlocal_interface ( Gint_inout * inout )

protected

in cal_gint_gpu.cpp

Here is the call graph for this function:

Here is the caller graph for this function:

◆ initialize_pvpR()

void Gint::initialize_pvpR	(	const UnitCell &	unitcell,
		const Grid_Driver *	gd,
		const int &	nspin
	)

calculate the neighbor atoms of each atom in this processor size of BaseMatrix with be the non-parallel version

Here is the call graph for this function:

Here is the caller graph for this function:

◆ operator=()

Gint & Gint::operator= ( Gint && rhs )

move operator for the next ESolver to directly use its infomation

Here is the caller graph for this function:

◆ prep_grid()

void Gint::prep_grid	(	const Grid_Technique &	gt,
		const int &	nbx_in,
		const int &	nby_in,
		const int &	nbz_in,
		const int &	nbz_start_in,
		const int &	ncxyz_in,
		const int &	bx_in,
		const int &	by_in,
		const int &	bz_in,
		const int &	bxyz_in,
		const int &	nbxx_in,
		const int &	ny_in,
		const int &	nplane_in,
		const int &	startz_current_in,
		const UnitCell *	ucell_in,
		const LCAO_Orbitals *	orb_in
	)

preparing FFT grid

Here is the call graph for this function:

Here is the caller graph for this function:

◆ reset_DMRGint()

void Gint::reset_DMRGint ( const int & nspin )

resize DMRGint to nspin and reallocate the memory

Here is the call graph for this function:

◆ transfer_DM2DtoGrid()

void Gint::transfer_DM2DtoGrid ( std::vector< hamilt::HContainer< double > * > DM2D )

transfer DMR (2D para) to DMR (Grid para) in elecstate_lcao.cpp

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

◆ bx

int Gint::bx

protected

◆ bxyz

int Gint::bxyz

protected

◆ by

int Gint::by

protected

◆ bz

int Gint::bz

protected

◆ DMRGint

std::vector<hamilt::HContainer<double>*> Gint::DMRGint

protected

stores DMR in sparse format

◆ DMRGint_full

hamilt::HContainer<double>* Gint::DMRGint_full = nullptr

protected

tmp tools used in transfer_DM2DtoGrid

◆ gridt

const Grid_Technique* Gint::gridt = nullptr

◆ hRGint

hamilt::HContainer<double>* Gint::hRGint = nullptr

protected

save the < phi_0i | V | phi_Rj > in sparse H matrix. stores Hamiltonian in sparse format

◆ hRGint_tmp

std::vector<hamilt::HContainer<double>*> Gint::hRGint_tmp

protected

size of vec is 4, only used when nspin = 4

◆ hRGintCd

hamilt::HContainer<std::complex<double> >* Gint::hRGintCd = nullptr

protected

stores Hamiltonian in sparse format

◆ nbx

int Gint::nbx

protected

variables related to FFT grid

◆ nbxx

int Gint::nbxx

protected

◆ nby

int Gint::nby

protected

◆ nbz

int Gint::nbz

protected

◆ nbz_start

int Gint::nbz_start

protected

◆ ncxyz

int Gint::ncxyz

protected

◆ nplane

int Gint::nplane

protected

◆ ny

int Gint::ny

protected

◆ psir_func_1

T_psir_func Gint::psir_func_1 = nullptr

◆ psir_func_2

T_psir_func Gint::psir_func_2 = nullptr

◆ pvdpRx_reduced

std::vector<hamilt::HContainer<double> > Gint::pvdpRx_reduced

protected

◆ pvdpRy_reduced

std::vector<hamilt::HContainer<double> > Gint::pvdpRy_reduced

protected

◆ pvdpRz_reduced

std::vector<hamilt::HContainer<double> > Gint::pvdpRz_reduced

protected

◆ startz_current

int Gint::startz_current

protected

◆ ucell

const UnitCell* Gint::ucell

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_force_cpu_interface.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_fvl_old.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_gpu_interface.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_old.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_rho_old.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_tau_old.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_vl_old.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/utils/gint_move.hpp

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ T_psir_func

Constructor & Destructor Documentation

◆ ~Gint()

Member Function Documentation

◆ cal_gint()

◆ cal_meshball_force()

◆ cal_meshball_rho()

◆ cal_meshball_stress()

◆ cal_meshball_tau()

◆ cal_meshball_vlocal()

◆ get_DMRGint()

◆ get_hRGint()

◆ get_ncxyz()

◆ gint_kernel_dvlocal()

◆ gint_kernel_force() [1/2]

◆ gint_kernel_force() [2/2]

◆ gint_kernel_force_meta() [1/2]

◆ gint_kernel_force_meta() [2/2]

◆ gint_kernel_rho() [1/2]

◆ gint_kernel_rho() [2/2]

◆ gint_kernel_tau() [1/2]

◆ gint_kernel_tau() [2/2]

◆ gint_kernel_vlocal()

◆ gint_kernel_vlocal_meta()

◆ gpu_force_interface()

◆ gpu_rho_interface()

◆ gpu_vlocal_interface()

◆ initialize_pvpR()

◆ operator=()

◆ prep_grid()

◆ reset_DMRGint()

◆ transfer_DM2DtoGrid()

Member Data Documentation

◆ bx

◆ bxyz

◆ by

◆ bz

◆ DMRGint

◆ DMRGint_full

◆ gridt

◆ hRGint

◆ hRGint_tmp

◆ hRGintCd

◆ nbx

◆ nbxx

◆ nby

◆ nbz

◆ nbz_start

◆ ncxyz

◆ nplane

◆ ny

◆ psir_func_1

◆ psir_func_2

◆ pvdpRx_reduced

◆ pvdpRy_reduced

◆ pvdpRz_reduced

◆ startz_current

◆ ucell