surchem Class Reference

#include <surchem.h>

Collaboration diagram for surchem:

Public Member Functions
	surchem ()
	~surchem ()
void	allocate (const int &nrxx, const int &nspin)
void	clear ()
void	cal_epsilon (const ModulePW::PW_Basis *rho_basis, const double *PS_TOTN_real, double *epsilon, double *epsilon0)
void	cal_pseudo (const UnitCell &cell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis, const std::complex< double > *Porter_g, std::complex< double > *PS_TOTN, Structure_Factor *sf)
void	gauss_charge (const UnitCell &cell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis, std::complex< double > *N, Structure_Factor *sf)
void	cal_totn (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const std::complex< double > *Porter_g, std::complex< double > *N, std::complex< double > *TOTN, const double *vlocal)
void	createcavity (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis, const std::complex< double > *PS_TOTN, double *vwork)
ModuleBase::matrix	cal_vcav (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis, std::complex< double > *PS_TOTN, int nspin)
ModuleBase::matrix	cal_vel (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, std::complex< double > *TOTN, std::complex< double > *PS_TOTN, int nspin)
double	cal_Ael (const UnitCell &cell, const int &nrxx, const int &nxyz)
double	cal_Acav (const UnitCell &cell, const int &nxyz)
void	cal_Acomp (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const double *const *const rho, std::vector< double > &res)
void	minimize_cg (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis, double *d_eps, const std::complex< double > *tot_N, std::complex< double > *phi, int &ncgsol)
void	Leps2 (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis, std::complex< double > *phi, double *epsilon, std::complex< double > *gradphi_x, std::complex< double > *gradphi_y, std::complex< double > *gradphi_z, std::complex< double > *phi_work, std::complex< double > *lp)
ModuleBase::matrix	v_correction (const UnitCell &cell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis, const int &nspin, const double *const *const rho, const double *vlocal, Structure_Factor *sf)
void	test_V_to_N (ModuleBase::matrix &v, const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const double *const *const rho)
void	cal_force_sol (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const ModuleBase::matrix &vloc, ModuleBase::matrix &forcesol)
void	force_cor_one (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const ModuleBase::matrix &vloc, ModuleBase::matrix &forcesol)
void	force_cor_two (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, ModuleBase::matrix &forcesol)
void	get_totn_reci (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, std::complex< double > *totn_reci)
void	induced_charge (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, double *induced_rho) const

Public Attributes
double *	TOTN_real
double *	delta_phi
double *	epspot
ModuleBase::matrix	Vcav
ModuleBase::matrix	Vel
double	qs
atom_in	GetAtom

Static Public Attributes
static double	Acav = 0
static double	Ael = 0

Constructor & Destructor Documentation

surchem()

surchem::surchem

(

)

~surchem()

surchem::~surchem

(

)

Member Function Documentation

allocate()

void surchem::allocate	(	const int &	nrxx,
		const int &	nspin
	)

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cal_Acav()

double surchem::cal_Acav	(	const UnitCell &	cell,
		const int &	nxyz
	)

cal_Acomp()

void surchem::cal_Acomp	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		const double *const *const	rho,
		std::vector< double > &	res
	)

cal_Ael()

double surchem::cal_Ael	(	const UnitCell &	cell,
		const int &	nrxx,
		const int &	nxyz
	)

cal_epsilon()

void surchem::cal_epsilon	(	const ModulePW::PW_Basis *	rho_basis,
		const double *	PS_TOTN_real,
		double *	epsilon,
		double *	epsilon0
	)

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cal_force_sol()

void surchem::cal_force_sol	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		const ModuleBase::matrix &	vloc,
		ModuleBase::matrix &	forcesol
	)

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cal_pseudo()

void surchem::cal_pseudo	(	const UnitCell &	cell,
		const Parallel_Grid &	pgrid,
		const ModulePW::PW_Basis *	rho_basis,
		const std::complex< double > *	Porter_g,
		std::complex< double > *	PS_TOTN,
		Structure_Factor *	sf
	)

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cal_totn()

void surchem::cal_totn	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		const std::complex< double > *	Porter_g,
		std::complex< double > *	N,
		std::complex< double > *	TOTN,
		const double *	vlocal
	)

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cal_vcav()

ModuleBase::matrix surchem::cal_vcav	(	const UnitCell &	ucell,
		const ModulePW::PW_Basis *	rho_basis,
		std::complex< double > *	PS_TOTN,
		int	nspin
	)

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cal_vel()

ModuleBase::matrix surchem::cal_vel	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		std::complex< double > *	TOTN,
		std::complex< double > *	PS_TOTN,
		int	nspin
	)

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clear()

void surchem::clear

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)

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createcavity()

void surchem::createcavity	(	const UnitCell &	ucell,
		const ModulePW::PW_Basis *	rho_basis,
		const std::complex< double > *	PS_TOTN,
		double *	vwork
	)

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force_cor_one()

void surchem::force_cor_one	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		const ModuleBase::matrix &	vloc,
		ModuleBase::matrix &	forcesol
	)

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force_cor_two()

void surchem::force_cor_two	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		ModuleBase::matrix &	forcesol
	)

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gauss_charge()

void surchem::gauss_charge	(	const UnitCell &	cell,
		const Parallel_Grid &	pgrid,
		const ModulePW::PW_Basis *	rho_basis,
		std::complex< double > *	N,
		Structure_Factor *	sf
	)

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get_totn_reci()

void surchem::get_totn_reci	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		std::complex< double > *	totn_reci
	)

induced_charge()

void surchem::induced_charge	(	const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		double *	induced_rho
	)		const

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Leps2()

void surchem::Leps2	(	const UnitCell &	ucell,
		const ModulePW::PW_Basis *	rho_basis,
		std::complex< double > *	phi,
		double *	epsilon,
		std::complex< double > *	gradphi_x,
		std::complex< double > *	gradphi_y,
		std::complex< double > *	gradphi_z,
		std::complex< double > *	phi_work,
		std::complex< double > *	lp
	)

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minimize_cg()

void surchem::minimize_cg	(	const UnitCell &	ucell,
		const ModulePW::PW_Basis *	rho_basis,
		double *	d_eps,
		const std::complex< double > *	tot_N,
		std::complex< double > *	phi,
		int &	ncgsol
	)

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test_V_to_N()

void surchem::test_V_to_N	(	ModuleBase::matrix &	v,
		const UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis,
		const double *const *const	rho
	)

v_correction()

ModuleBase::matrix surchem::v_correction	(	const UnitCell &	cell,
		const Parallel_Grid &	pgrid,
		const ModulePW::PW_Basis *	rho_basis,
		const int &	nspin,
		const double *const *const	rho,
		const double *	vlocal,
		Structure_Factor *	sf
	)

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Member Data Documentation

Acav

double surchem::Acav = 0

static

Ael

double surchem::Ael = 0

static

delta_phi

double* surchem::delta_phi

epspot

double* surchem::epspot

GetAtom

atom_in surchem::GetAtom

qs

double surchem::qs

TOTN_real

double* surchem::TOTN_real

Vcav

ModuleBase::matrix surchem::Vcav

Vel

ModuleBase::matrix surchem::Vel

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/surchem.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/cal_epsilon.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/cal_pseudo.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/cal_totn.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/cal_vcav.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/cal_vel.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/H_correction_pw.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/minimize_cg.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/sol_force.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/surchem.cpp