hamilt Namespace Reference

Classes
class	AtomPair
class	BaseMatrix
struct	cal_dbecp_noevc_nl_op
struct	cal_dbecp_noevc_nl_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_density_real_op
struct	cal_density_real_op< T, base_device::DEVICE_CPU >
struct	cal_force_ew_op
struct	cal_force_loc_op
struct	cal_force_nl_op
struct	cal_force_nl_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_force_npw_op
struct	cal_multi_dot_op
struct	cal_multi_dot_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_sk_op
struct	cal_sk_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_stress_drhoc_aux_op
struct	cal_stress_drhoc_aux_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_stress_mgga_op
struct	cal_stress_nl_op
struct	cal_stress_nl_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vkb1_nl_op
struct	cal_vkb1_nl_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vkb_deri_op
struct	cal_vkb_deri_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vkb_op
struct	cal_vkb_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vnl_op
struct	cal_vnl_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vq_deri_op
struct	cal_vq_deri_op< FPTYPE, base_device::DEVICE_CPU >
struct	cal_vq_op
struct	cal_vq_op< FPTYPE, base_device::DEVICE_CPU >
class	DeePKS
class	DeePKS< OperatorLCAO< TK, TR > >
class	DeltaSpin
class	DeltaSpin< OperatorLCAO< TK, TR > >
class	DFTU
class	DFTU< OperatorLCAO< TK, TR > >
class	Ekinetic
class	Ekinetic< OperatorPW< T, Device > >
struct	ekinetic_pw_op
struct	ekinetic_pw_op< FPTYPE, base_device::DEVICE_CPU >
class	EkineticNew
class	EkineticNew< OperatorLCAO< TK, TR > >
struct	exx_cal_energy_op
struct	exx_cal_energy_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >
class	FS_Kin_tools
class	FS_Nonlocal_tools
	Nonlocal pseudopotential tools in plane wave basis set. used for calculating force and stress for different algorithm the main functions are: More...
class	Hamilt
class	HamiltLCAO
class	HamiltLIP
class	HamiltPW
class	HamiltSdftPW
class	HContainer
struct	hpsi_norm_op
struct	hpsi_norm_op< FPTYPE, base_device::DEVICE_CPU >
class	HS_Matrix_K
class	HTransPara
class	HTransSerial
struct	MatrixBlock
class	Meta
class	Meta< OperatorLCAO< TK, TR > >
class	Meta< OperatorPW< T, Device > >
struct	meta_pw_op
struct	meta_pw_op< FPTYPE, base_device::DEVICE_CPU >
struct	mul_potential_op
struct	mul_potential_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >
class	Nonlocal
class	Nonlocal< OperatorPW< T, Device > >
class	Nonlocal_maths
struct	nonlocal_pw_op
struct	nonlocal_pw_op< FPTYPE, base_device::DEVICE_CPU >
class	NonlocalNew
class	NonlocalNew< OperatorLCAO< TK, TR > >
class	Onsite_Proj_tools
	Nonlocal pseudopotential tools in plane wave basis set. used for calculating force and stress for different algorithm the main functions are: More...
struct	onsite_ps_op
struct	onsite_ps_op< FPTYPE, base_device::DEVICE_CPU >
class	OnsiteProj
class	OnsiteProj< OperatorPW< T, Device > >
class	Operator
class	OperatorDFTU
class	OperatorDFTU< OperatorLCAO< TK, TR > >
class	OperatorEXXPW
class	OperatorLCAO
class	OperatorPW
class	Output_HContainer
	A class to output the HContainer. More...
class	OverlapNew
class	OverlapNew< OperatorLCAO< TK, TR > >
struct	pointer_array_malloc
class	StressMggaTest
struct	synchronize_ptrs
class	TD_pot_hybrid
class	TD_pot_hybrid< OperatorLCAO< TK, TR > >
class	TDEkinetic
class	TDEkinetic< OperatorLCAO< TK, TR > >
class	TDNonlocal
class	TDNonlocal< OperatorLCAO< TK, TR > >
struct	vec_mul_vec_complex_op
struct	vec_mul_vec_complex_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >
class	Veff
class	Veff< OperatorLCAO< TK, TR > >
	Effective potential class, used for calculating Hamiltonian with grid integration tools If user want to separate the contribution of V_{eff} into V_{H} and V_{XC} and V_{local pseudopotential} and so on, the user can separate the Potential class into different parts, and construct different Veff class for each part. More...
class	Veff< OperatorPW< T, Device > >
struct	veff_pw_op
struct	veff_pw_op< FPTYPE, base_device::DEVICE_CPU >
class	Velocity
struct	xc_functional_grad_wfc_op
class	XC_FunctionalOpTest

Enumerations
enum class	calculation_type {   no , pw_ekinetic , pw_nonlocal , pw_veff ,   pw_meta , pw_onsite , pw_exx , lcao_overlap ,   lcao_fixed , lcao_gint , lcao_deepks , lcao_exx ,   lcao_dftu , lcao_sc_lambda , lcao_tddft_periodic }

Functions
	TYPED_TEST_SUITE (XC_FunctionalOpTest, base::utils::ComplexTypes)
	TYPED_TEST (XC_FunctionalOpTest, xc_functional_grad_wfc_op)
template<typename TR >
void	folding_HR (const hamilt::HContainer< TR > &hR, std::complex< double > *hk, const ModuleBase::Vector3< double > &kvec_d_in, const int hk_ld, const int hk_type)
	calculate the Hk matrix with specific k vector
template void	folding_HR< std::complex< double > > (const hamilt::HContainer< std::complex< double > > &hR, std::complex< double > *hk, const ModuleBase::Vector3< double > &kvec_d_in, const int ncol, const int hk_type)
template void	folding_HR< double > (const hamilt::HContainer< double > &hR, std::complex< double > *hk, const ModuleBase::Vector3< double > &kvec_d_in, const int ncol, const int hk_type)
void	folding_HR (const hamilt::HContainer< double > &hR, double *hk, const ModuleBase::Vector3< double > &kvec_d_in, const int hk_ld, const int hk_type)
template<typename TR >
void	transferSerial2Parallels (const hamilt::HContainer< TR > &hR_s, hamilt::HContainer< TR > *hR_p, const int serial_rank)
	transfer the HContainer from serial object to parallel object
template<typename TR >
void	transferParallels2Serial (const hamilt::HContainer< TR > &hR_p, hamilt::HContainer< TR > *hR_s, const int serial_rank)
	transfer the HContainer from parallel object to serial object
template<typename TR >
void	transferSerials2Parallels (const hamilt::HContainer< TR > &hR_s, hamilt::HContainer< TR > *hR_p)
	transfer the HContainer from all serial objects to all parallel objects
template<typename TR >
void	transferParallels2Serials (const hamilt::HContainer< TR > &hR_p, hamilt::HContainer< TR > *hR_s)
	transfer the HContainer from all serial objects to all parallel objects
template<typename TR >
void	gatherParallels (const hamilt::HContainer< TR > &hR_p, hamilt::HContainer< TR > *hR_s, const int serial_rank)
	gather the HContainer from all parallel objects to target serial object the serial object should be empty before gather
template void	transferSerial2Parallels (const hamilt::HContainer< double > &hR_s, hamilt::HContainer< double > *hR_p, const int serial_rank)
template void	transferSerial2Parallels (const hamilt::HContainer< std::complex< double > > &hR_s, hamilt::HContainer< std::complex< double > > *hR_p, const int serial_rank)
template void	transferParallels2Serial (const hamilt::HContainer< double > &hR_p, hamilt::HContainer< double > *hR_s, const int serial_rank)
template void	transferParallels2Serial (const hamilt::HContainer< std::complex< double > > &hR_p, hamilt::HContainer< std::complex< double > > *hR_s, const int serial_rank)
template void	transferSerials2Parallels (const hamilt::HContainer< double > &hR_s, hamilt::HContainer< double > *hR_p)
template void	transferSerials2Parallels (const hamilt::HContainer< std::complex< double > > &hR_s, hamilt::HContainer< std::complex< double > > *hR_p)
template void	transferParallels2Serials (const hamilt::HContainer< double > &hR_p, hamilt::HContainer< double > *hR_s)
template void	transferParallels2Serials (const hamilt::HContainer< std::complex< double > > &hR_p, hamilt::HContainer< std::complex< double > > *hR_s)
template void	gatherParallels (const hamilt::HContainer< double > &hR_p, hamilt::HContainer< double > *hR_s, const int serial_rank)
template void	gatherParallels (const hamilt::HContainer< std::complex< double > > &hR_p, hamilt::HContainer< std::complex< double > > *hR_s, const int serial_rank)
template<typename FPTYPE >
__device__ FPTYPE	_polynomial_interpolation (const FPTYPE *table, const int &dim1, const int &dim2, const int &tab_2, const int &tab_3, const FPTYPE &table_interval, const FPTYPE &x)
template<typename FPTYPE >
__device__ FPTYPE	_polynomial_interpolation_nl (const FPTYPE *table, const int &dim1, const int &dim2, const int &tab_2, const int &tab_3, const FPTYPE &table_interval, const FPTYPE &x)
template<typename FPTYPE >
void	Simpson_Integral (const int mesh, FPTYPE *func, const FPTYPE *rab, FPTYPE &asum)
	TYPED_TEST_SUITE (StressMggaTest, base::utils::ComplexTypes)
	TYPED_TEST (StressMggaTest, cal_stress_mgga_op)
template<typename Real , typename Device >
void	get_exx_potential (const K_Vectors *kv, const ModulePW::PW_Basis_K *wfcpw, ModulePW::PW_Basis *rhopw_dev, Real *pot, double tpiba, bool gamma_extrapolation, double ucell_omega, int ik, int iq, bool is_stress)
template<typename Real , typename Device >
void	get_exx_stress_potential (const K_Vectors *kv, const ModulePW::PW_Basis_K *wfcpw, ModulePW::PW_Basis *rhopw_dev, Real *pot, double tpiba, bool gamma_extrapolation, double ucell_omega, int ik, int iq)
double	exx_divergence (Conv_Coulomb_Pot_K::Coulomb_Type coulomb_type, double erfc_omega, const K_Vectors *kv, const ModulePW::PW_Basis_K *wfcpw, ModulePW::PW_Basis *rhopw_dev, double tpiba, bool gamma_extrapolation, double ucell_omega)
template void	get_exx_potential< float, base_device::DEVICE_CPU > (const K_Vectors *, const ModulePW::PW_Basis_K *, ModulePW::PW_Basis *, float *, double, bool, double, int, int, bool)
template void	get_exx_potential< double, base_device::DEVICE_CPU > (const K_Vectors *, const ModulePW::PW_Basis_K *, ModulePW::PW_Basis *, double *, double, bool, double, int, int, bool)
template void	get_exx_stress_potential< float, base_device::DEVICE_CPU > (const K_Vectors *, const ModulePW::PW_Basis_K *, ModulePW::PW_Basis *, float *, double, bool, double, int, int)
template void	get_exx_stress_potential< double, base_device::DEVICE_CPU > (const K_Vectors *, const ModulePW::PW_Basis_K *, ModulePW::PW_Basis *, double *, double, bool, double, int, int)
template<typename T >
bool	is_finite (const T &val)
template<>
bool	is_finite (const std::complex< float > &val)
template<>
bool	is_finite (const std::complex< double > &val)

Enumeration Type Documentation

calculation_type

enum class hamilt::calculation_type

strong

Enumerator
no
pw_ekinetic
pw_nonlocal
pw_veff
pw_meta
pw_onsite
pw_exx
lcao_overlap
lcao_fixed
lcao_gint
lcao_deepks
lcao_exx
lcao_dftu
lcao_sc_lambda
lcao_tddft_periodic

Function Documentation

_polynomial_interpolation()

template<typename FPTYPE >

__device__ FPTYPE hamilt::_polynomial_interpolation	(	const FPTYPE *	table,
		const int &	dim1,
		const int &	dim2,
		const int &	tab_2,
		const int &	tab_3,
		const FPTYPE &	table_interval,
		const FPTYPE &	x
	)

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_polynomial_interpolation_nl()

template<typename FPTYPE >

__device__ FPTYPE hamilt::_polynomial_interpolation_nl	(	const FPTYPE *	table,
		const int &	dim1,
		const int &	dim2,
		const int &	tab_2,
		const int &	tab_3,
		const FPTYPE &	table_interval,
		const FPTYPE &	x
	)

exx_divergence()

double hamilt::exx_divergence	(	Conv_Coulomb_Pot_K::Coulomb_Type	coulomb_type,
		double	erfc_omega,
		const K_Vectors *	kv,
		const ModulePW::PW_Basis_K *	wfcpw,
		ModulePW::PW_Basis *	rhopw_dev,
		double	tpiba,
		bool	gamma_extrapolation,
		double	ucell_omega
	)

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folding_HR() [1/2]

void hamilt::folding_HR	(	const hamilt::HContainer< double > &	hR,
		double *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	hk_ld,
		const int	hk_type
	)

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folding_HR() [2/2]

template<typename TR >

void hamilt::folding_HR	(	const hamilt::HContainer< TR > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	hk_ld,
		const int	hk_type
	)

calculate the Hk matrix with specific k vector

Parameters

hR	the HContainer of <I,J,R> atom pairs
hk	the data pointer of Hk matrix, the size of hk would be nrow * ncol
kvec_d_in	the k vector in Direct coordinate
hk_ld	the leading dimension number of hk, ncol for row-major, nrow for column-major
hk_type	the data-type of hk, 0 is row-major, 1 is column-major

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folding_HR< double >()

template void hamilt::folding_HR< double >	(	const hamilt::HContainer< double > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	ncol,
		const int	hk_type
	)

folding_HR< std::complex< double > >()

template void hamilt::folding_HR< std::complex< double > >	(	const hamilt::HContainer< std::complex< double > > &	hR,
		std::complex< double > *	hk,
		const ModuleBase::Vector3< double > &	kvec_d_in,
		const int	ncol,
		const int	hk_type
	)

gatherParallels() [1/3]

template void hamilt::gatherParallels	(	const hamilt::HContainer< double > &	hR_p,
		hamilt::HContainer< double > *	hR_s,
		const int	serial_rank
	)

gatherParallels() [2/3]

template void hamilt::gatherParallels	(	const hamilt::HContainer< std::complex< double > > &	hR_p,
		hamilt::HContainer< std::complex< double > > *	hR_s,
		const int	serial_rank
	)

gatherParallels() [3/3]

template<typename TR >

void hamilt::gatherParallels	(	const hamilt::HContainer< TR > &	hR_p,
		hamilt::HContainer< TR > *	hR_s,
		const int	serial_rank
	)

gather the HContainer from all parallel objects to target serial object the serial object should be empty before gather

Parameters

hR_p	the HContainer of <I,J,R> atom pairs in parallel object
hR_s	the empty HContainer of <I,J,R> atom pairs in serial object
serial_rank	the rank of target serial object

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get_exx_potential()

template<typename Real , typename Device >

void hamilt::get_exx_potential	(	const K_Vectors *	kv,
		const ModulePW::PW_Basis_K *	wfcpw,
		ModulePW::PW_Basis *	rhopw_dev,
		Real *	pot,
		double	tpiba,
		bool	gamma_extrapolation,
		double	ucell_omega,
		int	ik,
		int	iq,
		bool	is_stress
	)

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get_exx_potential< double, base_device::DEVICE_CPU >()

template void hamilt::get_exx_potential< double, base_device::DEVICE_CPU >	(	const K_Vectors *	,
		const ModulePW::PW_Basis_K *	,
		ModulePW::PW_Basis *	,
		double *	,
		double	,
		bool	,
		double	,
		int	,
		int	,
		bool
	)

get_exx_potential< float, base_device::DEVICE_CPU >()

template void hamilt::get_exx_potential< float, base_device::DEVICE_CPU >	(	const K_Vectors *	,
		const ModulePW::PW_Basis_K *	,
		ModulePW::PW_Basis *	,
		float *	,
		double	,
		bool	,
		double	,
		int	,
		int	,
		bool
	)

get_exx_stress_potential()

template<typename Real , typename Device >

void hamilt::get_exx_stress_potential	(	const K_Vectors *	kv,
		const ModulePW::PW_Basis_K *	wfcpw,
		ModulePW::PW_Basis *	rhopw_dev,
		Real *	pot,
		double	tpiba,
		bool	gamma_extrapolation,
		double	ucell_omega,
		int	ik,
		int	iq
	)

get_exx_stress_potential< double, base_device::DEVICE_CPU >()

template void hamilt::get_exx_stress_potential< double, base_device::DEVICE_CPU >	(	const K_Vectors *	,
		const ModulePW::PW_Basis_K *	,
		ModulePW::PW_Basis *	,
		double *	,
		double	,
		bool	,
		double	,
		int	,
		int
	)

get_exx_stress_potential< float, base_device::DEVICE_CPU >()

template void hamilt::get_exx_stress_potential< float, base_device::DEVICE_CPU >	(	const K_Vectors *	,
		const ModulePW::PW_Basis_K *	,
		ModulePW::PW_Basis *	,
		float *	,
		double	,
		bool	,
		double	,
		int	,
		int
	)

is_finite() [1/3]

template<>

bool hamilt::is_finite ( const std::complex< double > &  val )

inline

is_finite() [2/3]

template<>

bool hamilt::is_finite ( const std::complex< float > &  val )

inline

is_finite() [3/3]

template<typename T >

bool hamilt::is_finite ( const T &  val )

inline

Simpson_Integral()

template<typename FPTYPE >

void hamilt::Simpson_Integral	(	const int	mesh,
		FPTYPE *	func,
		const FPTYPE *	rab,
		FPTYPE &	asum
	)

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transferParallels2Serial() [1/3]

template void hamilt::transferParallels2Serial	(	const hamilt::HContainer< double > &	hR_p,
		hamilt::HContainer< double > *	hR_s,
		const int	serial_rank
	)

transferParallels2Serial() [2/3]

template void hamilt::transferParallels2Serial	(	const hamilt::HContainer< std::complex< double > > &	hR_p,
		hamilt::HContainer< std::complex< double > > *	hR_s,
		const int	serial_rank
	)

transferParallels2Serial() [3/3]

template<typename TR >

void hamilt::transferParallels2Serial	(	const hamilt::HContainer< TR > &	hR_p,
		hamilt::HContainer< TR > *	hR_s,
		const int	serial_rank
	)

transfer the HContainer from parallel object to serial object

Parameters

hR_p	the HContainer of <I,J,R> atom pairs in parallel object
hR_s	the HContainer of <I,J,R> atom pairs in serial object
my_rank	the rank of current process

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transferParallels2Serials() [1/3]

template void hamilt::transferParallels2Serials	(	const hamilt::HContainer< double > &	hR_p,
		hamilt::HContainer< double > *	hR_s
	)

transferParallels2Serials() [2/3]

template void hamilt::transferParallels2Serials	(	const hamilt::HContainer< std::complex< double > > &	hR_p,
		hamilt::HContainer< std::complex< double > > *	hR_s
	)

transferParallels2Serials() [3/3]

template<typename TR >

void hamilt::transferParallels2Serials	(	const hamilt::HContainer< TR > &	hR_p,
		hamilt::HContainer< TR > *	hR_s
	)

transfer the HContainer from all serial objects to all parallel objects

Parameters

hR_p	the HContainer of <I,J,R> atom pairs in parallel object
hR_s	the HContainer of <I,J,R> atom pairs in serial object

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transferSerial2Parallels() [1/3]

template void hamilt::transferSerial2Parallels	(	const hamilt::HContainer< double > &	hR_s,
		hamilt::HContainer< double > *	hR_p,
		const int	serial_rank
	)

transferSerial2Parallels() [2/3]

template void hamilt::transferSerial2Parallels	(	const hamilt::HContainer< std::complex< double > > &	hR_s,
		hamilt::HContainer< std::complex< double > > *	hR_p,
		const int	serial_rank
	)

transferSerial2Parallels() [3/3]

template<typename TR >

void hamilt::transferSerial2Parallels	(	const hamilt::HContainer< TR > &	hR_s,
		hamilt::HContainer< TR > *	hR_p,
		const int	serial_rank
	)

transfer the HContainer from serial object to parallel object

Parameters

hR_s	the HContainer of <I,J,R> atom pairs in serial object
hR_p	the HContainer of <I,J,R> atom pairs in parallel object
my_rank	the rank of current process

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transferSerials2Parallels() [1/3]

template void hamilt::transferSerials2Parallels	(	const hamilt::HContainer< double > &	hR_s,
		hamilt::HContainer< double > *	hR_p
	)

transferSerials2Parallels() [2/3]

template void hamilt::transferSerials2Parallels	(	const hamilt::HContainer< std::complex< double > > &	hR_s,
		hamilt::HContainer< std::complex< double > > *	hR_p
	)

transferSerials2Parallels() [3/3]

template<typename TR >

void hamilt::transferSerials2Parallels	(	const hamilt::HContainer< TR > &	hR_s,
		hamilt::HContainer< TR > *	hR_p
	)

transfer the HContainer from all serial objects to all parallel objects

Parameters

hR_s	the HContainer of <I,J,R> atom pairs in serial object
hR_p	the HContainer of <I,J,R> atom pairs in parallel object

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TYPED_TEST() [1/2]

hamilt::TYPED_TEST	(	StressMggaTest	,
		cal_stress_mgga_op
	)

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TYPED_TEST() [2/2]

hamilt::TYPED_TEST	(	XC_FunctionalOpTest	,
		xc_functional_grad_wfc_op
	)

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TYPED_TEST_SUITE() [1/2]

hamilt::TYPED_TEST_SUITE	(	StressMggaTest	,
		base::utils::ComplexTypes
	)

TYPED_TEST_SUITE() [2/2]

hamilt::TYPED_TEST_SUITE	(	XC_FunctionalOpTest	,
		base::utils::ComplexTypes
	)