ModuleESolver::ESolver_FP Class Reference

#include <esolver_fp.h>

Inheritance diagram for ModuleESolver::ESolver_FP:

Collaboration diagram for ModuleESolver::ESolver_FP:

Public Member Functions
	ESolver_FP ()
virtual	~ESolver_FP ()
virtual void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	Initialize of the first-principels energy solver.
virtual void	after_all_runners (UnitCell &ucell) override
	perform post processing calculations
Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()
virtual	~ESolver ()
virtual void	runner (UnitCell &cell, const int istep)=0
	run energy solver
virtual void	others (UnitCell &ucell, const int istep)
virtual double	cal_energy ()=0
	calculate total energy of a given system
virtual void	cal_force (UnitCell &ucell, ModuleBase::matrix &force)=0
	calcualte forces for the atoms in the given cell
virtual void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress)=0
	calcualte stress of given cell

Protected Member Functions
virtual void	before_scf (UnitCell &ucell, const int istep)
virtual void	after_scf (UnitCell &ucell, const int istep, const bool conv_esolver)
virtual void	iter_finish (UnitCell &ucell, const int istep, int &iter, bool &conv_esolver)

Protected Attributes
elecstate::ElecState *	pelec = nullptr
	These pointers will be deleted in the free_pointers() function every ion step.
K_Vectors	kv
	K points in Brillouin zone.
Charge	chr
	Electorn charge density.
ModulePW::PW_Basis *	pw_rho
ModulePW::PW_Basis *	pw_rhod
ModulePW::PW_Basis_Big *	pw_big
	dense grid for USPP
Parallel_Grid	Pgrid
	parallel for rho grid
Structure_Factor	sf
	Structure factors that used with plane-wave basis set.
pseudopot_cell_vl	locpp
	local pseudopotentials
Charge_Extra	CE
	charge extrapolation method
surchem	solvent
	solvent model
bool	pw_rho_flag = false
	flag for pw_rho, 0: not initialized, 1: initialized
double	iter_time
	the start time of scf iteration

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true
std::string	classname

Constructor & Destructor Documentation

ESolver_FP()

ModuleESolver::ESolver_FP::ESolver_FP

(

)

~ESolver_FP()

ModuleESolver::ESolver_FP::~ESolver_FP ( )

virtual

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Member Function Documentation

after_all_runners()

void ModuleESolver::ESolver_FP::after_all_runners ( UnitCell &  ucell )

overridevirtual

perform post processing calculations

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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after_scf()

void ModuleESolver::ESolver_FP::after_scf ( UnitCell &  ucell, const int  istep, const bool  conv_esolver  )

protectedvirtual

Output convergence information

Write Fermi energy

Update delta_rho for charge extrapolation

print out charge density, potential, elf, etc.

Reimplemented in ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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before_all_runners()

void ModuleESolver::ESolver_FP::before_all_runners ( UnitCell &  ucell, const Input_para &  inp  )

overridevirtual

Initialize of the first-principels energy solver.

1) read pseudopotentials

2) setup pw_rho, pw_rhod, pw_big, sf, and read_pseudopotentials

3) setup structure factors

4) write geometry file

5) init charge extrapolation

6) symmetry analysis should be performed every time the cell is changed

7) setup k points in the Brillouin zone according to symmetry.

8) print information

9) parallel of FFT grid

10) calculate the structure factor

11) setup the xc functional

11) initialize the charge density, we need to first set xc_type,

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_OF, ModuleESolver::ESolver_SDFT_PW< T, Device >, and LR::ESolver_LR< T, TR >.

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before_scf()

void ModuleESolver::ESolver_FP::before_scf ( UnitCell &  ucell, const int  istep  )

protectedvirtual

calculate D2 or D3 vdW

calculate ewald energy

set direction of magnetism, used in non-collinear case

output the initial charge density and potential

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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iter_finish()

void ModuleESolver::ESolver_FP::iter_finish ( UnitCell &  ucell, const int  istep, int &  iter, bool &  conv_esolver  )

protectedvirtual

output charge density in G-space, or if available, kinetic energy density in G-space

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_KS< T, Device >, ModuleESolver::ESolver_KS< std::complex< double > >, ModuleESolver::ESolver_KS< T, base_device::DEVICE_CPU >, ModuleESolver::ESolver_KS< TK >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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Member Data Documentation

CE

Charge_Extra ModuleESolver::ESolver_FP::CE

protected

charge extrapolation method

chr

Charge ModuleESolver::ESolver_FP::chr

protected

Electorn charge density.

iter_time

double ModuleESolver::ESolver_FP::iter_time

protected

the start time of scf iteration

kv

K_Vectors ModuleESolver::ESolver_FP::kv

protected

K points in Brillouin zone.

locpp

pseudopot_cell_vl ModuleESolver::ESolver_FP::locpp

protected

local pseudopotentials

pelec

elecstate::ElecState* ModuleESolver::ESolver_FP::pelec = nullptr

protected

These pointers will be deleted in the free_pointers() function every ion step.

Electronic states

Pgrid

Parallel_Grid ModuleESolver::ESolver_FP::Pgrid

protected

parallel for rho grid

pw_big

ModulePW::PW_Basis_Big* ModuleESolver::ESolver_FP::pw_big

protected

dense grid for USPP

[temp] pw_basis_big class

pw_rho

ModulePW::PW_Basis* ModuleESolver::ESolver_FP::pw_rho

protected

pw_rho: Plane-wave basis set for charge density pw_rhod: same as pw_rho for NCPP. Here 'd' stands for 'dense', dense grid for for uspp, used for ultrasoft augmented charge density. charge density and potential are defined on dense grids, but effective potential needs to be interpolated on smooth grids in order to compute Veff|psi>

pw_rho_flag

bool ModuleESolver::ESolver_FP::pw_rho_flag = false

protected

flag for pw_rho, 0: not initialized, 1: initialized

pw_rhod

ModulePW::PW_Basis* ModuleESolver::ESolver_FP::pw_rhod

protected

sf

Structure_Factor ModuleESolver::ESolver_FP::sf

protected

Structure factors that used with plane-wave basis set.

solvent

surchem ModuleESolver::ESolver_FP::solvent

protected

solvent model

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_fp.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_fp.cpp