pseudopot_cell_vl Class Reference

#include <VL_in_pw.h>

Collaboration diagram for pseudopot_cell_vl:

Public Member Functions
	pseudopot_cell_vl ()
	~pseudopot_cell_vl ()
void	init_vloc (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis)
	init local potential

Public Attributes
ModuleBase::matrix	vloc
bool *	numeric

Private Member Functions
void	allocate (const UnitCell &ucell, const int ngg)
void	vloc_coulomb (const UnitCell &ucell, const double &zp, double *vloc_1d, const ModulePW::PW_Basis *rho_basis) const
	compute the coulomb potential in reciprocal space v(g) = -\frac{4pi}{V} * zp*e^2 / G^2
void	vloc_of_g (const int &msh, const double *rab, const double *r, const double *vloc_at, const double &zp, double *vloc, const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis) const
void	print_vloc (const UnitCell &ucell, const ModulePW::PW_Basis *rho_basis) const

Private Attributes
double *	zp

Constructor & Destructor Documentation

pseudopot_cell_vl()

pseudopot_cell_vl::pseudopot_cell_vl

(

)

~pseudopot_cell_vl()

pseudopot_cell_vl::~pseudopot_cell_vl

(

)

Member Function Documentation

allocate()

void pseudopot_cell_vl::allocate ( const UnitCell &  ucell, const int  ngg  )

private

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init_vloc()

void pseudopot_cell_vl::init_vloc	(	const UnitCell &	ucell,
		const ModulePW::PW_Basis *	rho_basis
	)

init local potential

Parameters

rho_basis

pw basis

Returns

this->vloc

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print_vloc()

void pseudopot_cell_vl::print_vloc ( const UnitCell &  ucell, const ModulePW::PW_Basis *  rho_basis  ) const

private

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vloc_coulomb()

void pseudopot_cell_vl::vloc_coulomb ( const UnitCell &  ucell, const double &  zp, double *  vloc_1d, const ModulePW::PW_Basis *  rho_basis  ) const

private

compute the coulomb potential in reciprocal space v(g) = -\frac{4pi}{V} * zp*e^2 / G^2

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vloc_of_g()

void pseudopot_cell_vl::vloc_of_g ( const int &  msh, const double *  rab, const double *  r, const double *  vloc_at, const double &  zp, double *  vloc, const UnitCell &  ucell, const ModulePW::PW_Basis *  rho_basis  ) const

private

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Member Data Documentation

numeric

bool* pseudopot_cell_vl::numeric

vloc

ModuleBase::matrix pseudopot_cell_vl::vloc

zp

double* pseudopot_cell_vl::zp

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/VL_in_pw.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.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_io/test/for_testing_input_conv.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_klist.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_psi/test/psi_initializer_unit_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/VL_in_pw.cpp