elecstate::Potential Class Reference

#include <potential_new.h>

Inheritance diagram for elecstate::Potential:

Collaboration diagram for elecstate::Potential:

Public Member Functions
	Potential ()
	Potential (const ModulePW::PW_Basis *rho_basis_in, const ModulePW::PW_Basis *rho_basis_smooth_in, const UnitCell *ucell_in, const ModuleBase::matrix *vloc_in, Structure_Factor *structure_factors_in, surchem *solvent_in, double *etxc_in, double *vtxc_in, VSep *vsep_cell_in=nullptr)
	~Potential ()
void	init_pot (int istep, const Charge *const chg)
void	pot_register (const std::vector< std::string > &components_list)
void	update_from_charge (const Charge *const chg, const UnitCell *const ucell)
void	get_vnew (const Charge *chg, ModuleBase::matrix &vnew)
PotBase *	get_pot_type (const std::string &pot_type)
ModuleBase::matrix &	get_effective_v ()
const ModuleBase::matrix &	get_effective_v () const
double *	get_effective_v (int is)
const double *	get_effective_v (int is) const
ModuleBase::matrix &	get_effective_vofk ()
const ModuleBase::matrix &	get_effective_vofk () const
double *	get_effective_vofk (int is)
const double *	get_effective_vofk (int is) const
ModuleBase::matrix &	get_veff_smooth ()
const ModuleBase::matrix &	get_veff_smooth () const
ModuleBase::matrix &	get_vofk_smooth ()
const ModuleBase::matrix &	get_vofk_smooth () const
template<typename FPTYPE >
FPTYPE *	get_veff_smooth_data ()
template<typename FPTYPE >
FPTYPE *	get_vofk_smooth_data ()
double *	get_fixed_v ()
const double *	get_fixed_v () const
const ModulePW::PW_Basis *	get_rho_basis () const
double	get_vl_of_0 () const
	get the value of vloc at G=0;
template<>
float *	get_veff_smooth_data ()
template<>
double *	get_veff_smooth_data ()
template<>
float *	get_vofk_smooth_data ()
template<>
double *	get_vofk_smooth_data ()
Public Member Functions inherited from elecstate::PotBase
	PotBase ()
virtual	~PotBase ()

Private Member Functions
void	cal_v_eff (const Charge *const chg, const UnitCell *const ucell, ModuleBase::matrix &v_eff) override
void	cal_fixed_v (double *vl_pseudo) override
void	interpolate_vrs ()
void	allocate ()

Private Attributes
std::vector< double >	v_effective_fixed
ModuleBase::matrix	v_effective
ModuleBase::matrix	veff_smooth
ModuleBase::matrix	vofk_smooth
ModuleBase::matrix	v_xc
float *	s_veff_smooth = nullptr
float *	s_vofk_smooth = nullptr
double *	d_veff_smooth = nullptr
double *	d_vofk_smooth = nullptr
ModuleBase::matrix	vofk_effective
bool	fixed_done = false
double *	etxc_ = nullptr
double *	vtxc_ = nullptr
double	vl_of_0 = 0.0
std::vector< PotBase * >	components
const UnitCell *	ucell_ = nullptr
const ModuleBase::matrix *	vloc_ = nullptr
Structure_Factor *	structure_factors_ = nullptr
surchem *	solvent_ = nullptr
VSep *	vsep_cell = nullptr
bool	use_gpu_ = false

Additional Inherited Members
Public Attributes inherited from elecstate::PotBase
bool	fixed_mode = 0
bool	dynamic_mode = 0
Protected Attributes inherited from elecstate::PotBase
const ModulePW::PW_Basis *	rho_basis_ = nullptr
const ModulePW::PW_Basis *	rho_basis_smooth_ = nullptr

Detailed Description

Potential is the main class of potentials module, it contains:

1. Constructors and deconstructor
2. Func init_pot() a. need istep for update_for_tddft(); b. need Charge for update_from_charge(); c. it will reset fixed_done to false, v_effective_fixed will be calculated; d. it should be called after Charge is initialized; e. it can only be called once in one SCF loop
3. Func pot_register() and components a. need vector<string> for choose target potentials b. "local", PotLocal introduces local pseudopotential part of potentials; c. "hartree", PotHartree introduces Coulombic interaction of electrons part of potentials; d. "xc", PotXC introduces exchange-correlation including meta-gga part of potentials; e. "surchem", PotSurChem introduces surface chemistry part of potentials; f. "efield", PotEfield introduces electronic field including dipole correction part of potentials; g. "gatefield", PotGate introduces gate field part of potentials;
4. Func update_from_charge() a. regenerate v_effective b. if Meta-GGA is choosed, it will regenerate vofk_effective
5. Func update_for_tddft() a. in principle, it should be added to components, but it related to real time(istep) b. it should be called after update_from_charge() as a compensation;
6. Func get_vnew() a. this function is designed for a special demand:
   1. update etxc and vtxc when SCF converged and
   2. use the final delta_V_eff for calculating force correction
7. Func write_potential()
8. Func write_elecstat_pot()
9. interfaces for v_effective_fixed/v_effective/vofk_effective
10. Func interpolate_vrs() a. interpolate v_effective on the smooth mesh

Constructor & Destructor Documentation

Potential() [1/2]

elecstate::Potential::Potential ( )

inline

Potential() [2/2]

elecstate::Potential::Potential	(	const ModulePW::PW_Basis *	rho_basis_in,
		const ModulePW::PW_Basis *	rho_basis_smooth_in,
		const UnitCell *	ucell_in,
		const ModuleBase::matrix *	vloc_in,
		Structure_Factor *	structure_factors_in,
		surchem *	solvent_in,
		double *	etxc_in,
		double *	vtxc_in,
		VSep *	vsep_cell_in = nullptr
	)

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~Potential()

elecstate::Potential::~Potential

(

)

Member Function Documentation

allocate()

void elecstate::Potential::allocate ( )

private

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cal_fixed_v()

void elecstate::Potential::cal_fixed_v ( double *  vl_pseudo )

overrideprivatevirtual

Reimplemented from elecstate::PotBase.

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cal_v_eff()

void elecstate::Potential::cal_v_eff ( const Charge *const  chg, const UnitCell *const  ucell, ModuleBase::matrix &  v_eff  )

overrideprivatevirtual

Reimplemented from elecstate::PotBase.

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get_effective_v() [1/4]

ModuleBase::matrix & elecstate::Potential::get_effective_v ( )

inline

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get_effective_v() [2/4]

const ModuleBase::matrix & elecstate::Potential::get_effective_v ( ) const

inline

get_effective_v() [3/4]

double * elecstate::Potential::get_effective_v ( int  is )

inline

get_effective_v() [4/4]

const double * elecstate::Potential::get_effective_v ( int  is ) const

inline

get_effective_vofk() [1/4]

ModuleBase::matrix & elecstate::Potential::get_effective_vofk ( )

inline

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get_effective_vofk() [2/4]

const ModuleBase::matrix & elecstate::Potential::get_effective_vofk ( ) const

inline

get_effective_vofk() [3/4]

double * elecstate::Potential::get_effective_vofk ( int  is )

inline

get_effective_vofk() [4/4]

const double * elecstate::Potential::get_effective_vofk ( int  is ) const

inline

get_fixed_v() [1/2]

double * elecstate::Potential::get_fixed_v ( )

inline

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get_fixed_v() [2/2]

const double * elecstate::Potential::get_fixed_v ( ) const

inline

get_pot_type()

PotBase * elecstate::Potential::get_pot_type

(

const std::string &

pot_type

)

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get_rho_basis()

const ModulePW::PW_Basis * elecstate::Potential::get_rho_basis ( ) const

inline

get_veff_smooth() [1/2]

ModuleBase::matrix & elecstate::Potential::get_veff_smooth ( )

inline

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get_veff_smooth() [2/2]

const ModuleBase::matrix & elecstate::Potential::get_veff_smooth ( ) const

inline

get_veff_smooth_data() [1/3]

template<>

float * elecstate::Potential::get_veff_smooth_data

(

)

get_veff_smooth_data() [2/3]

template<>

double * elecstate::Potential::get_veff_smooth_data

(

)

get_veff_smooth_data() [3/3]

template<typename FPTYPE >

FPTYPE * elecstate::Potential::get_veff_smooth_data

(

)

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get_vl_of_0()

double elecstate::Potential::get_vl_of_0 ( ) const

inline

get the value of vloc at G=0;

Returns

vl(0)

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get_vnew()

void elecstate::Potential::get_vnew	(	const Charge *	chg,
		ModuleBase::matrix &	vnew
	)

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get_vofk_smooth() [1/2]

ModuleBase::matrix & elecstate::Potential::get_vofk_smooth ( )

inline

get_vofk_smooth() [2/2]

const ModuleBase::matrix & elecstate::Potential::get_vofk_smooth ( ) const

inline

get_vofk_smooth_data() [1/3]

template<>

float * elecstate::Potential::get_vofk_smooth_data

(

)

get_vofk_smooth_data() [2/3]

template<>

double * elecstate::Potential::get_vofk_smooth_data

(

)

get_vofk_smooth_data() [3/3]

template<typename FPTYPE >

FPTYPE * elecstate::Potential::get_vofk_smooth_data

(

)

init_pot()

void elecstate::Potential::init_pot	(	int	istep,
		const Charge *const	chg
	)

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interpolate_vrs()

void elecstate::Potential::interpolate_vrs ( void  )

private

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pot_register()

void elecstate::Potential::pot_register

(

const std::vector< std::string > &

components_list

)

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update_from_charge()

void elecstate::Potential::update_from_charge	(	const Charge *const	chg,
		const UnitCell *const	ucell
	)

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Member Data Documentation

components

std::vector<PotBase*> elecstate::Potential::components

private

d_veff_smooth

double* elecstate::Potential::d_veff_smooth = nullptr

private

d_vofk_smooth

double * elecstate::Potential::d_vofk_smooth = nullptr

private

etxc_

double* elecstate::Potential::etxc_ = nullptr

private

fixed_done

bool elecstate::Potential::fixed_done = false

private

s_veff_smooth

float* elecstate::Potential::s_veff_smooth = nullptr

private

s_vofk_smooth

float * elecstate::Potential::s_vofk_smooth = nullptr

private

solvent_

surchem* elecstate::Potential::solvent_ = nullptr

private

structure_factors_

Structure_Factor* elecstate::Potential::structure_factors_ = nullptr

private

ucell_

const UnitCell* elecstate::Potential::ucell_ = nullptr

private

use_gpu_

bool elecstate::Potential::use_gpu_ = false

private

v_effective

ModuleBase::matrix elecstate::Potential::v_effective

private

v_effective_fixed

std::vector<double> elecstate::Potential::v_effective_fixed

private

v_xc

ModuleBase::matrix elecstate::Potential::v_xc

private

veff_smooth

ModuleBase::matrix elecstate::Potential::veff_smooth

private

vl_of_0

double elecstate::Potential::vl_of_0 = 0.0

private

vloc_

const ModuleBase::matrix* elecstate::Potential::vloc_ = nullptr

private

vofk_effective

ModuleBase::matrix elecstate::Potential::vofk_effective

private

vofk_smooth

ModuleBase::matrix elecstate::Potential::vofk_smooth

private

vsep_cell

VSep* elecstate::Potential::vsep_cell = nullptr

private

vtxc_

double* elecstate::Potential::vtxc_ = nullptr

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/potential_new.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/potential_new.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/potential_types.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_energy_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_pw_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_supplementary_mock.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/test/test_hamilt_sto.cpp