elecstate::Efield Class Reference

#include <efield.h>

Collaboration diagram for elecstate::Efield:

Public Member Functions
	Efield ()
	~Efield ()

Static Public Member Functions
static ModuleBase::matrix	add_efield (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const int &nspin, const double *const *const rho, const surchem &solvent)
static double	cal_elec_dipole (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const int &nspin, const double *const *const rho, const double &bmod)
static double	cal_ion_dipole (const UnitCell &cell, const double &bmod)
static double	cal_induced_dipole (const UnitCell &cell, const ModulePW::PW_Basis *rho_basis, const surchem &solvent, const double &bmod)
static double	saw_function (const double &a, const double &b, const double &x)
static void	compute_force (const UnitCell &cell, ModuleBase::matrix &fdip)
static void	prepare (const UnitCell &cell, double &latvec, double &area)
static void	autoset (std::vector< double > &pos)

Static Public Attributes
static double	etotefield = 0.0
static double	tot_dipole
static int	efield_dir
static double	efield_pos_max
static double	efield_pos_dec
static double	efield_amp
static double	bvec [3]
static double	bmod

Constructor & Destructor Documentation

Efield()

elecstate::Efield::Efield

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~Efield()

elecstate::Efield::~Efield

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Member Function Documentation

add_efield()

ModuleBase::matrix elecstate::Efield::add_efield ( const UnitCell &  cell, const ModulePW::PW_Basis *  rho_basis, const int &  nspin, const double *const *const  rho, const surchem &  solvent  )

static

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autoset()

void elecstate::Efield::autoset ( std::vector< double > &  pos )

static

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cal_elec_dipole()

double elecstate::Efield::cal_elec_dipole ( const UnitCell &  cell, const ModulePW::PW_Basis *  rho_basis, const int &  nspin, const double *const *const  rho, const double &  bmod  )

static

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cal_induced_dipole()

double elecstate::Efield::cal_induced_dipole ( const UnitCell &  cell, const ModulePW::PW_Basis *  rho_basis, const surchem &  solvent, const double &  bmod  )

static

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cal_ion_dipole()

double elecstate::Efield::cal_ion_dipole ( const UnitCell &  cell, const double &  bmod  )

static

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compute_force()

void elecstate::Efield::compute_force ( const UnitCell &  cell, ModuleBase::matrix &  fdip  )

static

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prepare()

void elecstate::Efield::prepare ( const UnitCell &  cell, double &  latvec, double &  area  )

static

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saw_function()

double elecstate::Efield::saw_function ( const double &  a, const double &  b, const double &  x  )

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Member Data Documentation

bmod

double elecstate::Efield::bmod

static

bvec

double elecstate::Efield::bvec

static

efield_amp

double elecstate::Efield::efield_amp

static

efield_dir

int elecstate::Efield::efield_dir

static

efield_pos_dec

double elecstate::Efield::efield_pos_dec

static

efield_pos_max

double elecstate::Efield::efield_pos_max

static

etotefield

double elecstate::Efield::etotefield = 0.0

static

tot_dipole

double elecstate::Efield::tot_dipole

static

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/efield.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/efield.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h