PotentialNewTest Class Reference

Inheritance diagram for PotentialNewTest:

Collaboration diagram for PotentialNewTest:

Protected Member Functions
virtual void	SetUp ()
virtual void	TearDown ()

Protected Attributes
ModulePW::PW_Basis *	rhopw = nullptr
ModulePW::PW_Basis *	rhodpw = nullptr
UnitCell *	ucell = nullptr
ModuleBase::matrix *	vloc = nullptr
Structure_Factor *	structure_factors = nullptr
surchem *	solvent = nullptr
double *	etxc = nullptr
double *	vtxc = nullptr
elecstate::Potential *	pot = nullptr

Detailed Description

• Tested Functions:
  • Constructor: elecstate::Potential(rhopw, rhopw, ucell, vloc, structure_factors, etxc, vtxc) and elecstate::Potential::allocate()
    • potentials are divided into 2 types: fixed and dynamic
    • fixed potentials: loc, gatefield that are independent of rho
    • dynamic potentials: hartree, xc, surchem that are dependent of rho
  • Getters: elecstate::Potential::get_veff_smooth_data() and elecstate::Potential::get_vofk_smooth_data()
    • get the pointers to v_effective and vofk_effective
  • PotRegist: elecstate::Potential::pot_egist(components_list)
    • add new objects of potentials that are derived classes of PotBase
  • CalFixedV: elecstate::Potential::cal_fixed_v()
    • calculate the fixed potentials: v_effective_fixed
  • CalVeff: elecstate::Potential::cal_v_eff()
    • calculate v_effective by adding v_effective_fixed and adding the dynamic potentials
  • UpdateFromCharge: elecstate::Potential::update_from_charge()
    • calls cal_fixed_v and cal_v_eff to update v_effective from rho
  • InitPot: elecstate::Potential::init_pot()
    • using istep and update_from_charge to initialize v_effective
  • GetVnew: elecstate::Potential::get_vnew()
    • used later for scf correction to the forces
  • GetEffective: elecstate::Potential::get_effective_v()
    • get the matrix reference or double pointer v_effective
  • GetEffectiveVOfK: elecstate::Potential::get_effective_vofk()
    • get the matrix reference or double pointer vofk_effective
  • GetFixedV: elecstate::Potential::get_fixed_v()
    • get the double pointer to v_effective_fixed

Member Function Documentation

SetUp()

virtual void PotentialNewTest::SetUp ( )

inlineprotectedvirtual

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TearDown()

virtual void PotentialNewTest::TearDown ( )

inlineprotectedvirtual

Member Data Documentation

etxc

double* PotentialNewTest::etxc = nullptr

protected

pot

elecstate::Potential* PotentialNewTest::pot = nullptr

protected

rhodpw

ModulePW::PW_Basis* PotentialNewTest::rhodpw = nullptr

protected

rhopw

ModulePW::PW_Basis* PotentialNewTest::rhopw = nullptr

protected

solvent

surchem* PotentialNewTest::solvent = nullptr

protected

structure_factors

Structure_Factor* PotentialNewTest::structure_factors = nullptr

protected

ucell

UnitCell* PotentialNewTest::ucell = nullptr

protected

vloc

ModuleBase::matrix* PotentialNewTest::vloc = nullptr

protected

vtxc

double* PotentialNewTest::vtxc = nullptr

protected

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp