#include <gint_gamma.h>

Inheritance diagram for Gint_Gamma:

Collaboration diagram for Gint_Gamma:

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

void	cal_vlocal (Gint_inout *inout, const bool new_e_iteration)

void	cal_env (const double wfc, double rho, const UnitCell &ucell)

void	transfer_pvpR (hamilt::HContainer< double > hR, const UnitCell ucell)
	transfer this->hRGint to Veff::hR

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

Private Attributes
double ***	DM = nullptr
	pointer to density matrix

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

◆ cal_env()

void Gint_Gamma::cal_env	(	const double *	wfc,
		double *	rho,
		const UnitCell &	ucell
	)

in gint_gamma_env.cpp calcualte the electronic wave functions via grid integral

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◆ cal_vlocal()

void Gint_Gamma::cal_vlocal	(	Gint_inout *	inout,
		const bool	new_e_iteration
	)

in gint_gamma_vl.cpp there is an additional step in calculating vlocal for gamma point namely the redistribution of Hamiltonian from grid to 2D block format hence we have an additional layer outside the unified interface

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◆ operator=()

Gint_Gamma & Gint_Gamma::operator= ( Gint_Gamma && rhs )

move operator for the next ESolver to directly use its infomation

Parameters

rhs

Returns: *this

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◆ transfer_pvpR()

void Gint_Gamma::transfer_pvpR	(	hamilt::HContainer< double > *	hR,
		const UnitCell *	ucell
	)

transfer this->hRGint to Veff::hR

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Member Data Documentation

◆ DM

double*** Gint_Gamma::DM = nullptr

private

pointer to density matrix

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_gamma.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_gamma_env.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/gint_gamma_vl.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/utils/gint_move.hpp

Public Member Functions

Private Attributes

Additional Inherited Members

Member Function Documentation

◆ cal_env()

◆ cal_vlocal()

◆ operator=()

◆ transfer_pvpR()

Member Data Documentation

◆ DM