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Atomic-orbital Based Ab-initio Computation at UStc
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source
source_estate
module_pot
pot_base.h
Go to the documentation of this file.
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#ifndef POTBASE_H
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#define POTBASE_H
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#include "
source_base/complexmatrix.h
"
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#include "
source_base/matrix.h
"
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#include "
source_cell/unitcell.h
"
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#include "
source_basis/module_pw/pw_basis.h
"
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#include "
source_estate/module_charge/charge.h
"
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namespace
elecstate
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{
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class
PotBase
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{
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public
:
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PotBase
(){}
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virtual
~PotBase
(){}
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virtual
void
cal_v_eff
(
const
Charge
*
const
chg,
const
UnitCell
*
const
ucell,
ModuleBase::matrix
& v_eff){}
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virtual
void
cal_fixed_v
(
double
* vl_pseudo){}
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bool
fixed_mode
= 0;
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bool
dynamic_mode
= 0;
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protected
:
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const
ModulePW::PW_Basis
*
rho_basis_
=
nullptr
;
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const
ModulePW::PW_Basis
*
rho_basis_smooth_
=
nullptr
;
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};
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}
// namespace elecstate
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#endif
charge.h
Charge
Definition
charge.h:20
ModuleBase::matrix
Definition
matrix.h:19
ModulePW::PW_Basis
A class which can convert a function of "r" to the corresponding linear superposition of plane waves ...
Definition
pw_basis.h:56
UnitCell
Definition
unitcell.h:16
elecstate::PotBase
Definition
pot_base.h:22
elecstate::PotBase::cal_fixed_v
virtual void cal_fixed_v(double *vl_pseudo)
Definition
pot_base.h:29
elecstate::PotBase::~PotBase
virtual ~PotBase()
Definition
pot_base.h:25
elecstate::PotBase::rho_basis_
const ModulePW::PW_Basis * rho_basis_
Definition
pot_base.h:35
elecstate::PotBase::rho_basis_smooth_
const ModulePW::PW_Basis * rho_basis_smooth_
Definition
pot_base.h:36
elecstate::PotBase::dynamic_mode
bool dynamic_mode
Definition
pot_base.h:32
elecstate::PotBase::fixed_mode
bool fixed_mode
Definition
pot_base.h:31
elecstate::PotBase::cal_v_eff
virtual void cal_v_eff(const Charge *const chg, const UnitCell *const ucell, ModuleBase::matrix &v_eff)
Definition
pot_base.h:27
elecstate::PotBase::PotBase
PotBase()
Definition
pot_base.h:24
complexmatrix.h
matrix.h
elecstate
Definition
cal_dm.h:10
pw_basis.h
unitcell.h
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