LCAO_Deepks< T > Class Template Reference

#include <LCAO_deepks.h>

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Public Member Functions
int	get_hr_cal ()
void	set_hr_cal (bool cal)
	LCAO_Deepks ()
	~LCAO_Deepks ()
void	init (const LCAO_Orbitals &orb, const int nat, const int ntype, const int nks, const Parallel_Orbitals &pv_in, std::vector< int > na, std::ofstream &ofs)
void	allocate_V_delta (const int nat, const int nks=1)
	Allocate memory for correction to Hamiltonian.
void	init_DMR (const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const Grid_Driver &GridD)
	Initialize the dm_r container.
void	dpks_cal_e_delta_band (const std::vector< std::vector< T > > &dm, const int nks)
	a temporary interface for cal_e_delta_band

Public Attributes
double	E_delta = 0.0
	(Unit: Ry) Correction energy provided by NN
double	e_delta_band = 0.0
	(Unit: Ry)
std::vector< std::vector< T > >	V_delta
int	lmaxd = 0
int	nmaxd = 0
int	inlmax = 0
int	n_descriptor
int	des_per_atom
std::vector< int >	inl2l
ModuleBase::IntArray *	inl_index
bool	init_pdm = false
torch::jit::script::Module	model_deepks
std::vector< hamilt::HContainer< double > * >	phialpha
hamilt::HContainer< double > *	dm_r = nullptr
std::vector< torch::Tensor >	pdm
double **	gedm
	dE/dD, autograd from loaded model(E: Ry)

Private Member Functions
void	init_index (const int ntype, const int nat, std::vector< int > na, const int tot_inl, const LCAO_Orbitals &orb, std::ofstream &ofs)

Private Attributes
bool	hr_cal = true
const Parallel_Orbitals *	pv

Detailed Description

template<typename T>
class LCAO_Deepks< T >

The LCAO_Deepks contains subroutines for implementation of the DeePKS method in atomic basis. In essential, it is a machine-learned correction term to the XC potential in the form of delta_V=|alpha> V(D) <alpha|, where D is a list of descriptors The subroutines may be roughly grouped into 3 types

1. generation of projected density matrices pdm=sum_i,occ <phi_i|alpha><alpha|phi_i> and then descriptors D=eig(pdm) as well as their gradients with regard to atomic position, gdmx = d/dX (pdm) and grad_vx = d/dX (D)
2. loading the model, which requires interfaces with libtorch
3. applying the correction potential, delta_V, in Kohn-Sham Hamiltonian and calculation of energy, force, stress

For details of DeePKS method, you can refer to DeePKS paper.

Constructor & Destructor Documentation

LCAO_Deepks()

template<typename T >

LCAO_Deepks< T >::LCAO_Deepks ( )

explicit

~LCAO_Deepks()

template<typename T >

LCAO_Deepks< T >::~LCAO_Deepks

(

)

Member Function Documentation

allocate_V_delta()

template<typename T >

void LCAO_Deepks< T >::allocate_V_delta	(	const int	nat,
		const int	nks = 1
	)

Allocate memory for correction to Hamiltonian.

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dpks_cal_e_delta_band()

template<typename T >

void LCAO_Deepks< T >::dpks_cal_e_delta_band	(	const std::vector< std::vector< T > > &	dm,
		const int	nks
	)

a temporary interface for cal_e_delta_band

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get_hr_cal()

template<typename T >

int LCAO_Deepks< T >::get_hr_cal ( )

inline

init()

template<typename T >

void LCAO_Deepks< T >::init	(	const LCAO_Orbitals &	orb,
		const int	nat,
		const int	ntype,
		const int	nks,
		const Parallel_Orbitals &	pv_in,
		std::vector< int >	na,
		std::ofstream &	ofs
	)

Allocate memory and calculate the index of descriptor in all atoms. (only for descriptor part, not including scf)

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init_DMR()

template<typename T >

void LCAO_Deepks< T >::init_DMR	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const Grid_Driver &	GridD
	)

Initialize the dm_r container.

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init_index()

template<typename T >

void LCAO_Deepks< T >::init_index ( const int  ntype, const int  nat, std::vector< int >  na, const int  tot_inl, const LCAO_Orbitals &  orb, std::ofstream &  ofs  )

private

set_hr_cal()

template<typename T >

void LCAO_Deepks< T >::set_hr_cal ( bool  cal )

inline

Member Data Documentation

des_per_atom

template<typename T >

int LCAO_Deepks< T >::des_per_atom

dm_r

template<typename T >

hamilt::HContainer<double>* LCAO_Deepks< T >::dm_r = nullptr

E_delta

template<typename T >

double LCAO_Deepks< T >::E_delta = 0.0

(Unit: Ry) Correction energy provided by NN

e_delta_band

template<typename T >

double LCAO_Deepks< T >::e_delta_band = 0.0

(Unit: Ry)

gedm

template<typename T >

double** LCAO_Deepks< T >::gedm

dE/dD, autograd from loaded model(E: Ry)

hr_cal

template<typename T >

bool LCAO_Deepks< T >::hr_cal = true

private

init_pdm

template<typename T >

bool LCAO_Deepks< T >::init_pdm = false

inl2l

template<typename T >

std::vector<int> LCAO_Deepks< T >::inl2l

inl_index

template<typename T >

ModuleBase::IntArray* LCAO_Deepks< T >::inl_index

inlmax

template<typename T >

int LCAO_Deepks< T >::inlmax = 0

lmaxd

template<typename T >

int LCAO_Deepks< T >::lmaxd = 0

model_deepks

template<typename T >

torch::jit::script::Module LCAO_Deepks< T >::model_deepks

n_descriptor

template<typename T >

int LCAO_Deepks< T >::n_descriptor

nmaxd

template<typename T >

int LCAO_Deepks< T >::nmaxd = 0

pdm

template<typename T >

std::vector<torch::Tensor> LCAO_Deepks< T >::pdm

phialpha

template<typename T >

std::vector<hamilt::HContainer<double>*> LCAO_Deepks< T >::phialpha

pv

template<typename T >

const Parallel_Orbitals* LCAO_Deepks< T >::pv

private

V_delta

template<typename T >

std::vector<std::vector<T> > LCAO_Deepks< T >::V_delta

Correction term to the Hamiltonian matrix: The first dimension is for k-points V_delta(k)

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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_deepks/LCAO_deepks.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/LCAO_deepks.cpp