test_deepks< T > Class Template Reference

#include <LCAO_deepks_test.h>

Collaboration diagram for test_deepks< T >:

Public Types
using	TH = std::conditional_t< std::is_same< T, double >::value, ModuleBase::matrix, ModuleBase::ComplexMatrix >

Public Member Functions
	test_deepks ()
	~test_deepks ()
void	preparation ()
void	set_parameters ()
void	setup_cell ()
void	count_ntype ()
void	set_ekcut ()
void	prep_neighbour ()
void	setup_kpt ()
void	set_orbs ()
void	set_dm_new ()
void	set_p_elec_DM ()
void	check_dstable ()
void	check_phialpha ()
void	read_dm (const int nks)
void	check_pdm ()
void	check_descriptor (std::vector< torch::Tensor > &descriptor)
void	check_gdmx (torch::Tensor &gdmx)
void	check_gdmepsl (torch::Tensor &gdmepsl)
void	check_gvx (torch::Tensor &gdmx)
void	check_gvepsl (torch::Tensor &gdmepsl)
void	check_orbpre ()
void	check_vdpre ()
void	check_vdrpre ()
void	check_edelta (std::vector< torch::Tensor > &descriptor)
void	cal_V_delta ()
void	check_e_deltabands ()
void	check_f_delta_and_stress_delta ()
void	check_o_delta ()
void	compare_with_ref (const std::string f1, const std::string f2)

Public Attributes
LCAO_Orbitals	ORB
RadialCollection	orb_
RadialCollection	alpha_
TwoCenterIntegrator	overlap_orb_alpha_
UnitCell	ucell
Parallel_Orbitals	ParaO
Test_Deepks::K_Vectors	kv
LCAO_Deepks< T >	ld
int	failed_check = 0
int	total_check = 0
int	my_rank = 0
double	lcao_ecut = 0
double	lcao_dk = 0.01
double	lcao_dr = 0.01
double	lcao_rmax = 30
int	out_mat_r = 0
int	lmax = 2
int	ntype = 0
std::vector< TH >	dm
std::vector< std::vector< T > >	dm_new
elecstate::DensityMatrix< T, double > *	p_elec_DM

Member Typedef Documentation

TH

template<typename T >

using test_deepks< T >::TH = std::conditional_t<std::is_same<T, double>::value, ModuleBase::matrix, ModuleBase::ComplexMatrix>

Constructor & Destructor Documentation

test_deepks()

template<typename T >

test_deepks< T >::test_deepks

(

)

~test_deepks()

template<typename T >

test_deepks< T >::~test_deepks

(

)

Member Function Documentation

cal_V_delta()

template<typename T >

void test_deepks< T >::cal_V_delta

(

)

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check_descriptor()

template<typename T >

void test_deepks< T >::check_descriptor

(

std::vector< torch::Tensor > &

descriptor

)

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check_dstable()

template<typename T >

void test_deepks< T >::check_dstable

(

)

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check_e_deltabands()

template<typename T >

void test_deepks< T >::check_e_deltabands

(

)

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check_edelta()

template<typename T >

void test_deepks< T >::check_edelta

(

std::vector< torch::Tensor > &

descriptor

)

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check_f_delta_and_stress_delta()

template<typename T >

void test_deepks< T >::check_f_delta_and_stress_delta

(

)

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check_gdmepsl()

template<typename T >

void test_deepks< T >::check_gdmepsl

(

torch::Tensor &

gdmepsl

)

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check_gdmx()

template<typename T >

void test_deepks< T >::check_gdmx

(

torch::Tensor &

gdmx

)

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check_gvepsl()

template<typename T >

void test_deepks< T >::check_gvepsl

(

torch::Tensor &

gdmepsl

)

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check_gvx()

template<typename T >

void test_deepks< T >::check_gvx

(

torch::Tensor &

gdmx

)

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check_o_delta()

template<typename T >

void test_deepks< T >::check_o_delta

(

)

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check_orbpre()

template<typename T >

void test_deepks< T >::check_orbpre

(

)

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check_pdm()

template<typename T >

void test_deepks< T >::check_pdm

(

)

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check_phialpha()

template<typename T >

void test_deepks< T >::check_phialpha

(

)

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check_vdpre()

template<typename T >

void test_deepks< T >::check_vdpre

(

)

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check_vdrpre()

template<typename T >

void test_deepks< T >::check_vdrpre

(

)

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compare_with_ref()

template<typename T >

void test_deepks< T >::compare_with_ref	(	const std::string	f1,
		const std::string	f2
	)

count_ntype()

template<typename T >

void test_deepks< T >::count_ntype

(

)

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prep_neighbour()

template<typename T >

void test_deepks< T >::prep_neighbour

(

)

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preparation()

template<typename T >

void test_deepks< T >::preparation

(

)

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read_dm()

template<typename T >

void test_deepks< T >::read_dm

(

const int

nks

)

set_dm_new()

template<typename T >

void test_deepks< T >::set_dm_new

(

)

set_ekcut()

template<typename T >

void test_deepks< T >::set_ekcut

(

)

set_orbs()

template<typename T >

void test_deepks< T >::set_orbs

(

)

set_p_elec_DM()

template<typename T >

void test_deepks< T >::set_p_elec_DM

(

)

set_parameters()

template<typename T >

void test_deepks< T >::set_parameters

(

)

setup_cell()

template<typename T >

void test_deepks< T >::setup_cell

(

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setup_kpt()

template<typename T >

void test_deepks< T >::setup_kpt

(

)

Member Data Documentation

alpha_

template<typename T >

RadialCollection test_deepks< T >::alpha_

dm

template<typename T >

std::vector<TH> test_deepks< T >::dm

dm_new

template<typename T >

std::vector<std::vector<T> > test_deepks< T >::dm_new

failed_check

template<typename T >

int test_deepks< T >::failed_check = 0

kv

template<typename T >

Test_Deepks::K_Vectors test_deepks< T >::kv

lcao_dk

template<typename T >

double test_deepks< T >::lcao_dk = 0.01

lcao_dr

template<typename T >

double test_deepks< T >::lcao_dr = 0.01

lcao_ecut

template<typename T >

double test_deepks< T >::lcao_ecut = 0

lcao_rmax

template<typename T >

double test_deepks< T >::lcao_rmax = 30

ld

template<typename T >

LCAO_Deepks<T> test_deepks< T >::ld

lmax

template<typename T >

int test_deepks< T >::lmax = 2

my_rank

template<typename T >

int test_deepks< T >::my_rank = 0

ntype

template<typename T >

int test_deepks< T >::ntype = 0

ORB

template<typename T >

LCAO_Orbitals test_deepks< T >::ORB

orb_

template<typename T >

RadialCollection test_deepks< T >::orb_

out_mat_r

template<typename T >

int test_deepks< T >::out_mat_r = 0

overlap_orb_alpha_

template<typename T >

TwoCenterIntegrator test_deepks< T >::overlap_orb_alpha_

p_elec_DM

template<typename T >

elecstate::DensityMatrix<T, double>* test_deepks< T >::p_elec_DM

ParaO

template<typename T >

Parallel_Orbitals test_deepks< T >::ParaO

total_check

template<typename T >

int test_deepks< T >::total_check = 0

ucell

template<typename T >

UnitCell test_deepks< T >::ucell

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/test/LCAO_deepks_test.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp