#include <esolver_ks_pw.h>

Inheritance diagram for ModuleESolver::ESolver_KS_PW< T, Device >:

Collaboration diagram for ModuleESolver::ESolver_KS_PW< T, Device >:

Public Member Functions
	ESolver_KS_PW ()

	~ESolver_KS_PW ()

void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	Initialize of the first-principels energy solver.

double	cal_energy () override
	calculate total energy of a given system

void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	calcualte forces for the atoms in the given cell

void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	calcualte stress of given cell

void	after_all_runners (UnitCell &ucell) override
	perform post processing calculations

Public Member Functions inherited from ModuleESolver::ESolver_KS< T, Device >
	ESolver_KS ()
	Constructor.

virtual	~ESolver_KS ()
	Deconstructor.

virtual void	runner (UnitCell &ucell, const int istep) override
	run energy solver

Public Member Functions inherited from ModuleESolver::ESolver_FP
	ESolver_FP ()
	Constructor.

virtual	~ESolver_FP ()
	Deconstructor.

Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()

virtual	~ESolver ()

Public Attributes
Exx_Helper< T, Device >	exx_helper

Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true

std::string	classname

Protected Types
using	castmem_2d_d2h_op = base_device::memory::cast_memory_op< std::complex< double >, T, base_device::DEVICE_CPU, Device >

Protected Member Functions
virtual void	before_scf (UnitCell &ucell, const int istep) override
	Something to do before SCF iterations.

virtual void	iter_init (UnitCell &ucell, const int istep, const int iter) override
	Something to do before hamilt2rho function in each iter loop.

virtual void	update_pot (UnitCell &ucell, const int istep, const int iter, const bool conv_esolver) override
	<Temporary> It should be replaced by a function in Hamilt Class

virtual void	iter_finish (UnitCell &ucell, const int istep, int &iter, bool &conv_esolver) override
	Something to do after hamilt2rho function in each iter loop.

virtual void	after_scf (UnitCell &ucell, const int istep, const bool conv_esolver) override
	Something to do after SCF iterations when SCF is converged or comes to the max iter step.

virtual void	others (UnitCell &ucell, const int istep) override

virtual void	hamilt2rho_single (UnitCell &ucell, const int istep, const int iter, const double ethr) override

virtual void	allocate_hamilt (const UnitCell &ucell)

virtual void	deallocate_hamilt ()

Protected Member Functions inherited from ModuleESolver::ESolver_KS< T, Device >
void	hamilt2rho (UnitCell &ucell, const int istep, const int iter, const double ethr)

Protected Attributes
psi::Psi< std::complex< double >, base_device::DEVICE_CPU > *	psi = nullptr
	hide the psi in ESolver_KS for tmp use

psi::PSIInit< T, Device > *	p_psi_init = nullptr

Device *	ctx = {}

base_device::AbacusDevice_t	device = {}

psi::Psi< T, Device > *	kspw_psi = nullptr

psi::Psi< std::complex< double >, Device > *	__kspw_psi = nullptr

bool	already_initpsi = false

Protected Attributes inherited from ModuleESolver::ESolver_KS< T, Device >
hamilt::Hamilt< T, Device > *	p_hamilt = nullptr
	Hamiltonian.

ModulePW::PW_Basis_K *	pw_wfc = nullptr
	PW for wave functions, only used in KSDFT, not in OFDFT.

Charge_Mixing *	p_chgmix = nullptr
	Charge mixing method.

pseudopot_cell_vnl	ppcell
	nonlocal pseudopotentials

psi::Psi< T > *	psi = nullptr
	Electronic wavefunctions.

std::string	basisname

double	esolver_KS_ne = 0.0
	esolver_ks_lcao.cpp

double	diag_ethr
	number of electrons

double	scf_thr
	the threshold for diagonalization

double	scf_ene_thr
	scf density threshold

double	drho
	scf energy threshold

double	hsolver_error
	the difference between rho_in (before HSolver) and rho_out (After HSolver)

int	maxniter
	the error of HSolver

int	niter
	maximum iter steps for scf

bool	oscillate_esolver = false
	iter steps actually used in scf

Protected Attributes inherited from ModuleESolver::ESolver_FP
elecstate::ElecState *	pelec = nullptr
	Electronic states.

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

int	pw_rho_flag = false
	flag for pw_rho, 0: not initialized, 1: initialized

double	iter_time
	the start time of scf iteration

Private Types
using	Real = typename GetTypeReal< T >::type

Member Typedef Documentation

◆ castmem_2d_d2h_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using ModuleESolver::ESolver_KS_PW< T, Device >::castmem_2d_d2h_op = base_device::memory::cast_memory_op<std::complex<double>, T, base_device::DEVICE_CPU, Device>

protected

◆ Real

template<typename T , typename Device = base_device::DEVICE_CPU>

using ModuleESolver::ESolver_KS_PW< T, Device >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ ESolver_KS_PW()

template<typename T , typename Device >

ModuleESolver::ESolver_KS_PW< T, Device >::ESolver_KS_PW ( )

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◆ ~ESolver_KS_PW()

template<typename T , typename Device >

ModuleESolver::ESolver_KS_PW< T, Device >::~ESolver_KS_PW ( )

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Member Function Documentation

◆ after_all_runners()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::after_all_runners ( UnitCell & ucell )

overridevirtual

perform post processing calculations

1) after_all_runners in ESolver_KS

2) Compute density of states (DOS)

3) Compute LDOS

4) Calculate the spillage value, which are used to generate numerical atomic orbitals

5) Print out electronic wave functions in real space

6) Use Kubo-Greenwood method to compute conductivities

7) generate training data for ML-KEDF

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ after_scf()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::after_scf	(	UnitCell &	ucell,
		const int	istep,
		const bool	conv_esolver
	)

overrideprotectedvirtual

Something to do after SCF iterations when SCF is converged or comes to the max iter step.

5) calculate Wannier functions in pw basis

6) calculate Berry phase polarization in pw basis

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ allocate_hamilt()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::allocate_hamilt ( const UnitCell & ucell )

protectedvirtual

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

◆ before_all_runners()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::before_all_runners	(	UnitCell &	ucell,
		const Input_para &	inp
	)

overridevirtual

Initialize of the first-principels energy solver.

SDFT only supports double precision currently

set the cell volume variable in pelec

3) inititlize the charge density.

4) initialize the potential.

5) Initalize local pseudopotential

6) Initalize non-local pseudopotential

7) Allocate and initialize psi

8) setup occupations

1) initialize "before_all_runniers" in ESolver_FP

charge mixing

3) it has been established that

4) setup the charge mixing parameters

5) ESolver depends on the Symmetry module

6) Setup the k points according to symmetry.

7) print information

8) setup plane wave for electronic wave functions

9) initialize the real-space uniform grid for FFT and parallel distribution of plane waves

10) calculate the structure factor

1) read pseudopotentials

2) initialie the plane wave basis for rho

3) initialize the double grid (for uspp) if necessary

4) print some information

5) initialize the charge extrapolation method if necessary

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ before_scf()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::before_scf	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

Something to do before SCF iterations.

1) Call before_scf() of ESolver_KS

2) Init variables (cell changed)

3) init Hamiltonian (cell changed)

Operators in HamiltPW should be reallocated once cell changed delete Hamilt if not first scf

4) Exx calculations

5) Renew local pseudopotential

6) Symmetrize the charge density (rho)

Symmetry_rho should behind init_scf, because charge should be initialized first. liuyu comment: Symmetry_rho should be located between init_rho and v_of_rho?

7) Calculate the effective potential with rho

liuyu move here 2023-10-09 D in uspp need vloc, thus behind init_scf() calculate the effective coefficient matrix for non-local pseudopotential projectors

8) Onsite projectors

9) Spin-constrained algorithms

10) DFT+U algorithm

10) Initialize wave functions

11) Exx calculations

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ cal_energy()

template<typename T , typename Device >

double ModuleESolver::ESolver_KS_PW< T, Device >::cal_energy ( )

overridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

◆ cal_force()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::cal_force	(	UnitCell &	ucell,
		ModuleBase::matrix &	force
	)

overridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ cal_stress()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::cal_stress	(	UnitCell &	ucell,
		ModuleBase::matrix &	stress
	)

overridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ deallocate_hamilt()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::deallocate_hamilt ( )

protectedvirtual

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

◆ hamilt2rho_single()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::hamilt2rho_single	(	UnitCell &	ucell,
		const int	istep,
		const int	iter,
		const double	ethr
	)

overrideprotectedvirtual

the 5th function of ESolver_KS: hamilt2rho_single mohan add 2024-05-11

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ iter_finish()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::iter_finish	(	UnitCell &	ucell,
		const int	istep,
		int &	iter,
		bool &	conv_esolver
	)

overrideprotectedvirtual

Something to do after hamilt2rho function in each iter loop.

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ iter_init()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::iter_init	(	UnitCell &	ucell,
		const int	istep,
		const int	iter
	)

overrideprotectedvirtual

Something to do before hamilt2rho function in each iter loop.

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

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◆ others()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::others	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

deal with exx and other calculation than scf/md/relax/cell-relax: such as nscf, get_wf and get_pchg

Reimplemented from ModuleESolver::ESolver.

◆ update_pot()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::update_pot	(	UnitCell &	ucell,
		const int	istep,
		const int	iter,
		const bool	conv_esolver
	)

overrideprotectedvirtual

<Temporary> It should be replaced by a function in Hamilt Class

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

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Member Data Documentation

◆ __kspw_psi

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::Psi<std::complex<double>, Device>* ModuleESolver::ESolver_KS_PW< T, Device >::__kspw_psi = nullptr

protected

◆ already_initpsi

template<typename T , typename Device = base_device::DEVICE_CPU>

bool ModuleESolver::ESolver_KS_PW< T, Device >::already_initpsi = false

protected

◆ ctx

template<typename T , typename Device = base_device::DEVICE_CPU>

Device* ModuleESolver::ESolver_KS_PW< T, Device >::ctx = {}

protected

◆ device

template<typename T , typename Device = base_device::DEVICE_CPU>

base_device::AbacusDevice_t ModuleESolver::ESolver_KS_PW< T, Device >::device = {}

protected

◆ exx_helper

template<typename T , typename Device = base_device::DEVICE_CPU>

Exx_Helper<T, Device> ModuleESolver::ESolver_KS_PW< T, Device >::exx_helper

◆ kspw_psi

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::Psi<T, Device>* ModuleESolver::ESolver_KS_PW< T, Device >::kspw_psi = nullptr

protected

◆ p_psi_init

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::PSIInit<T, Device>* ModuleESolver::ESolver_KS_PW< T, Device >::p_psi_init = nullptr

protected

◆ psi

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* ModuleESolver::ESolver_KS_PW< T, Device >::psi = nullptr

protected

hide the psi in ESolver_KS for tmp use

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

/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_ks_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_ks_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/pw_others.cpp

Public Member Functions

Public Attributes

Protected Types

Protected Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ castmem_2d_d2h_op

◆ Real

Constructor & Destructor Documentation

◆ ESolver_KS_PW()

◆ ~ESolver_KS_PW()

Member Function Documentation

◆ after_all_runners()

◆ after_scf()

◆ allocate_hamilt()

◆ before_all_runners()

charge mixing

◆ before_scf()

◆ cal_energy()

◆ cal_force()

◆ cal_stress()

◆ deallocate_hamilt()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

◆ others()

◆ update_pot()

Member Data Documentation

◆ __kspw_psi

◆ already_initpsi

◆ ctx

◆ device

◆ exx_helper

◆ kspw_psi

◆ p_psi_init

◆ psi