#include <gint_k.h>

Inheritance diagram for Gint_k:

Collaboration diagram for Gint_k:

Public Member Functions
Gint_k &	operator= (Gint_k &&rhs)
	move operator for the next ESolver to directly use its infomation

void	allocate_pvdpR ()

void	destroy_pvdpR ()

void	transfer_pvpR (hamilt::HContainer< double > hR, const UnitCell ucell_in, const Grid_Driver *gd)
	transfer pvpR to this->hRGint then pass this->hRGint to Veff<OperatorLCAO>::hR

void	transfer_pvpR (hamilt::HContainer< std::complex< double > > hR, const UnitCell ucell_in, const Grid_Driver *gd)

void	cal_env_k (int ik, const std::complex< double > psi_k, double rho, const std::vector< ModuleBase::Vector3< double > > &kvec_c, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const UnitCell &ucell)

void	distribute_pvdpR_sparseMatrix (const int current_spin, const int dim, const double &sparse_threshold, const std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &pvdpR_sparseMatrix, LCAO_HS_Arrays &HS_Arrays, const Parallel_Orbitals *pv)

void	distribute_pvdpR_soc_sparseMatrix (const int dim, const double &sparse_threshold, const std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &pvdpR_soc_sparseMatrix, LCAO_HS_Arrays &HS_Arrays, const Parallel_Orbitals *pv)

void	cal_dvlocal_R_sparseMatrix (const int &current_spin, const double &sparse_threshold, LCAO_HS_Arrays &HS_Arrays, const Parallel_Orbitals *pv, const UnitCell &ucell, const Grid_Driver &gdriver)

Public Member Functions inherited from Gint
	~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

Additional Inherited Members
Public Types inherited from Gint
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 Attributes inherited from Gint
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 inherited from Gint
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 inherited from Gint
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

Member Function Documentation

◆ allocate_pvdpR()

void Gint_k::allocate_pvdpR ( void )

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◆ cal_dvlocal_R_sparseMatrix()

void Gint_k::cal_dvlocal_R_sparseMatrix	(	const int &	current_spin,
		const double &	sparse_threshold,
		LCAO_HS_Arrays &	HS_Arrays,
		const Parallel_Orbitals *	pv,
		const UnitCell &	ucell,
		const Grid_Driver &	gdriver
	)

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◆ cal_env_k()

void Gint_k::cal_env_k	(	int	ik,
		const std::complex< double > *	psi_k,
		double *	rho,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const UnitCell &	ucell
	)

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◆ destroy_pvdpR()

void Gint_k::destroy_pvdpR ( void )

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◆ distribute_pvdpR_soc_sparseMatrix()

void Gint_k::distribute_pvdpR_soc_sparseMatrix	(	const int	dim,
		const double &	sparse_threshold,
		const std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &	pvdpR_soc_sparseMatrix,
		LCAO_HS_Arrays &	HS_Arrays,
		const Parallel_Orbitals *	pv
	)

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◆ distribute_pvdpR_sparseMatrix()

void Gint_k::distribute_pvdpR_sparseMatrix	(	const int	current_spin,
		const int	dim,
		const double &	sparse_threshold,
		const std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &	pvdpR_sparseMatrix,
		LCAO_HS_Arrays &	HS_Arrays,
		const Parallel_Orbitals *	pv
	)

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◆ operator=()

Gint_k & Gint_k::operator= ( Gint_k && rhs )

move operator for the next ESolver to directly use its infomation

Parameters

rhs

Returns: *this

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◆ transfer_pvpR() [1/2]

void Gint_k::transfer_pvpR	(	hamilt::HContainer< double > *	hR,
		const UnitCell *	ucell_in,
		const Grid_Driver *	gd
	)

transfer pvpR to this->hRGint then pass this->hRGint to Veff<OperatorLCAO>::hR

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◆ transfer_pvpR() [2/2]

void Gint_k::transfer_pvpR	(	hamilt::HContainer< std::complex< double > > *	hR,
		const UnitCell *	ucell_in,
		const Grid_Driver *	gd
	)

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_k.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_k_env.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_k_pvdpr.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_k_pvpr.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_k_sparse1.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/utils/gint_move.hpp

Public Member Functions

Additional Inherited Members

Member Function Documentation

◆ allocate_pvdpR()

◆ cal_dvlocal_R_sparseMatrix()

◆ cal_env_k()

◆ destroy_pvdpR()

◆ distribute_pvdpR_soc_sparseMatrix()

◆ distribute_pvdpR_sparseMatrix()

◆ operator=()

◆ transfer_pvpR() [1/2]

◆ transfer_pvpR() [2/2]