#include <opt_test_tools.h>

Inheritance diagram for ModuleESolver::ESolver_OF:

Collaboration diagram for ModuleESolver::ESolver_OF:

Public Member Functions
	ESolver_OF ()

	~ESolver_OF ()

double	func (double *x)

void	dfuncdx (double x, double gradient)

double	dfuncdstp (double x, double p)

	ESolver_OF ()

	~ESolver_OF ()

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

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

virtual void	after_all_runners (UnitCell &ucell) override
	Output the FINAL_ETOT.

virtual double	cal_energy () override
	Calculate the total energy. NOTE THIS FUNCTION SHOULD BE CALLEDD AFTER POTENTIAL HAS BEEN UPDATED.

virtual void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	Calculate the force.

virtual void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	Calculate the stress.

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

virtual	~ESolver_FP ()

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

virtual	~ESolver ()

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

Public Attributes
double *	x

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

std::string	classname

Protected Member Functions
void	before_opt (const int istep, UnitCell &ucell)
	Prepare to optimize the charge density, update elecstate, kedf, and opts if needed calculate ewald energy, initialize the rho, phi, theta.

void	update_potential (UnitCell &ucell)
	Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * phi, as well as normdLdphi = sqrt{<dL/dphi\|dL/dphi>}.

void	optimize (UnitCell &ucell)
	Get the optimization direction (this->pdirection_) and the step length (this->theta)

void	update_rho ()
	Update the charge density and "wavefunction" (phi) after one step of optimization phi = cos(theta) * phi + sin(theta) * direction, rho = phi^2.

bool	check_exit (bool &conv_esolver)
	Check convergence, return ture if converge or iter >= max_iter_, and print the necessary information.

void	after_opt (const int istep, UnitCell &ucell, const bool conv_esolver)
	After optimization, output the charge density, effective potential, ..., if needed.

void	init_elecstate (UnitCell &ucell)
	Initialize this->pelec, as well as this->pelec->pot.

void	allocate_array ()
	Allocate the arrays, as well as this->psi_ and this->ptemp_rho_.

void	cal_potential_wrapper (double ptemp_phi, double rdLdphi)

void	cal_potential (double ptemp_phi, double rdLdphi, UnitCell &ucell)
	Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * ptemp_phi and store it in rdLdphi.

void	cal_dEdtheta (double *ptemp_phi, Charge temp_rho, UnitCell &ucell, double ptheta, double rdEdtheta)
	Calculate dE/dTheta and store it in rdEdtheta. dE/dTheta = <dE / dtemp_phi \| dtemp_phi / dTheta> = <dE / dtemp_phi \| - sin(theta) * phi + cos(theta) * direction>

double	cal_mu (double pphi, double pdEdphi, double nelec)
	Calculate the chemical potential mu. mu = <dE/dphi\|phi> / (2 * nelec)

void	adjust_direction ()
	Rotate and renormalize the direction \|d>, make it orthogonal to phi (<d\|phi> = 0), and <d\|d> = nelec.

void	check_direction (double dEdtheta, double *ptemp_phi, UnitCell &ucell)
	Make sure that dEdtheta<0 at theta = 0, preparing to call the line search.

void	test_direction (double dEdtheta, double *ptemp_phi, UnitCell &ucell)
	ONLY used for test. Check the validity of KEDF.

double	inner_product (double pa, double pb, int length, double dV=1)

void	init_opt ()
	[Interface to opt] Initialize the opts

void	get_direction (UnitCell &ucell)
	[Interface to opt] Call optimization methods to get the optimization direction

void	get_step_length (double dEdtheta, double *ptemp_phi, UnitCell &ucell)
	[Interface to opt] Call line search to find the best step length

Protected Member Functions inherited from ModuleESolver::ESolver_FP
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
KEDF_Manager *	kedf_manager_ = nullptr

ModuleBase::Opt_CG *	opt_cg_ = nullptr

ModuleBase::Opt_TN *	opt_tn_ = nullptr

ModuleBase::Opt_DCsrch *	opt_dcsrch_ = nullptr

ModuleBase::Opt_CG *	opt_cg_mag_ = nullptr

std::string	of_kinetic_ = "wt"

std::string	of_method_ = "tn"

std::string	of_conv_ = "energy"

double	of_tole_ = 2e-6

double	of_tolp_ = 1e-5

int	max_iter_ = 50

double	dV_ = 0

double *	nelec_ = nullptr

int	iter_ = 0

double **	pdirect_ = nullptr

std::complex< double > **	precip_dir_ = nullptr

double *	theta_ = nullptr

double **	pdEdphi_ = nullptr

double **	pdLdphi_ = nullptr

double **	pphi_ = nullptr

char *	task_ = nullptr

int	tn_spin_flag_ = -1

int	max_dcsrch_ = 200

int	flag_ = -1

Charge *	ptemp_rho_ = nullptr

psi::Psi< double > *	psi_ = nullptr

double	energy_llast_ = 0

double	energy_last_ = 0

double	energy_current_ = 0

double	normdLdphi_llast_ = 100

double	normdLdphi_last_ = 100

double	normdLdphi_ = 100.

std::function< void(double , double )>	bound_cal_potential_

Protected Attributes inherited from ModuleESolver::ESolver_FP
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

Constructor & Destructor Documentation

◆ ESolver_OF() [1/2]

ModuleESolver::ESolver_OF::ESolver_OF ( )

inline

◆ ~ESolver_OF() [1/2]

ModuleESolver::ESolver_OF::~ESolver_OF ( )

inline

◆ ESolver_OF() [2/2]

ModuleESolver::ESolver_OF::ESolver_OF ( )

◆ ~ESolver_OF() [2/2]

ModuleESolver::ESolver_OF::~ESolver_OF ( )

Member Function Documentation

◆ adjust_direction()

void ModuleESolver::ESolver_OF::adjust_direction ( void )

protected

Rotate and renormalize the direction |d>, make it orthogonal to phi (<d|phi> = 0), and <d|d> = nelec.

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◆ after_all_runners()

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

overridevirtual

Output the FINAL_ETOT.

Reimplemented from ModuleESolver::ESolver_FP.

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◆ after_opt()

void ModuleESolver::ESolver_OF::after_opt	(	const int	istep,
		UnitCell &	ucell,
		const bool	conv_esolver
	)

protected

After optimization, output the charge density, effective potential, ..., if needed.

Parameters

istep
ucell

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◆ allocate_array()

void ModuleESolver::ESolver_OF::allocate_array ( )

protected

Allocate the arrays, as well as this->psi_ and this->ptemp_rho_.

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◆ before_all_runners()

void ModuleESolver::ESolver_OF::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,

Reimplemented from ModuleESolver::ESolver_FP.

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◆ before_opt()

void ModuleESolver::ESolver_OF::before_opt	(	const int	istep,
		UnitCell &	ucell
	)

protected

Prepare to optimize the charge density, update elecstate, kedf, and opts if needed calculate ewald energy, initialize the rho, phi, theta.

Parameters

istep
ucell

1) call before_scf() of ESolver_FP

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◆ cal_dEdtheta()

void ModuleESolver::ESolver_OF::cal_dEdtheta	(	double **	ptemp_phi,
		Charge *	temp_rho,
		UnitCell &	ucell,
		double *	ptheta,
		double *	rdEdtheta
	)

protected

Calculate dE/dTheta and store it in rdEdtheta. dE/dTheta = <dE / dtemp_phi | dtemp_phi / dTheta> = <dE / dtemp_phi | - sin(theta) * phi + cos(theta) * direction>

Parameters

[in]	ptemp_phi
[in]	temp_rho
[in]	ucell
[in]	ptheta
[out]	rdEdtheta	dE/dTheta

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◆ cal_energy()

double ModuleESolver::ESolver_OF::cal_energy ( )

overridevirtual

Calculate the total energy. NOTE THIS FUNCTION SHOULD BE CALLEDD AFTER POTENTIAL HAS BEEN UPDATED.

Returns: total energy

Implements ModuleESolver::ESolver.

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◆ cal_force()

void ModuleESolver::ESolver_OF::cal_force	(	UnitCell &	ucell,
		ModuleBase::matrix &	force
	)

overridevirtual

Calculate the force.

Parameters

[out] force

Implements ModuleESolver::ESolver.

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◆ cal_mu()

double ModuleESolver::ESolver_OF::cal_mu	(	double *	pphi,
		double *	pdEdphi,
		double	nelec
	)

protected

Calculate the chemical potential mu. mu = <dE/dphi|phi> / (2 * nelec)

Parameters

pphi
pdEdphi
nelec

Returns: mu

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◆ cal_potential()

void ModuleESolver::ESolver_OF::cal_potential	(	double *	ptemp_phi,
		double *	rdLdphi,
		UnitCell &	ucell
	)

protected

Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * ptemp_phi and store it in rdLdphi.

Parameters

[in]	ptemp_phi	phi
[out]	rdLdphi	dL/dphi

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◆ cal_potential_wrapper()

void ModuleESolver::ESolver_OF::cal_potential_wrapper	(	double *	ptemp_phi,
		double *	rdLdphi
	)

protected

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◆ cal_stress()

void ModuleESolver::ESolver_OF::cal_stress	(	UnitCell &	ucell,
		ModuleBase::matrix &	stress
	)

overridevirtual

Calculate the stress.

Parameters

[out] stress

Implements ModuleESolver::ESolver.

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◆ check_direction()

void ModuleESolver::ESolver_OF::check_direction	(	double *	dEdtheta,
		double **	ptemp_phi,
		UnitCell &	ucell
	)

protected

Make sure that dEdtheta<0 at theta = 0, preparing to call the line search.

Parameters

dEdtheta
ptemp_phi
ucell

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◆ check_exit()

bool ModuleESolver::ESolver_OF::check_exit ( bool & conv_esolver )

protected

Check convergence, return ture if converge or iter >= max_iter_, and print the necessary information.

Returns: exit or not

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◆ dfuncdstp()

double ModuleESolver::ESolver_OF::dfuncdstp	(	double *	x,
		double *	p
	)

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◆ dfuncdx()

void ModuleESolver::ESolver_OF::dfuncdx	(	double *	x,
		double *	gradient
	)

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◆ func()

double ModuleESolver::ESolver_OF::func ( double * x )

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◆ get_direction()

void ModuleESolver::ESolver_OF::get_direction ( UnitCell & ucell )

protected

[Interface to opt] Call optimization methods to get the optimization direction

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◆ get_step_length()

void ModuleESolver::ESolver_OF::get_step_length	(	double *	dEdtheta,
		double **	ptemp_phi,
		UnitCell &	ucell
	)

protected

[Interface to opt] Call line search to find the best step length

Parameters

dEdtheta	d E / d theta
ptemp_phi
ucell

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◆ init_elecstate()

void ModuleESolver::ESolver_OF::init_elecstate ( UnitCell & ucell )

protected

Initialize this->pelec, as well as this->pelec->pot.

Parameters

ucell

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◆ init_opt()

void ModuleESolver::ESolver_OF::init_opt ( )

protected

[Interface to opt] Initialize the opts

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◆ inner_product()

double ModuleESolver::ESolver_OF::inner_product	(	double *	pa,
		double *	pb,
		int	length,
		double	dV = `1`
	)

inlineprotected

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◆ optimize()

void ModuleESolver::ESolver_OF::optimize ( UnitCell & ucell )

protected

Get the optimization direction (this->pdirection_) and the step length (this->theta)

Parameters

ucell

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◆ runner()

void ModuleESolver::ESolver_OF::runner	(	UnitCell &	cell,
		const int	istep
	)

overridevirtual

run energy solver

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_OF_TDDFT.

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◆ test_direction()

void ModuleESolver::ESolver_OF::test_direction	(	double *	dEdtheta,
		double **	ptemp_phi,
		UnitCell &	ucell
	)

protected

ONLY used for test. Check the validity of KEDF.

Parameters

dEdtheta
ptemp_phi
ucell

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◆ update_potential()

void ModuleESolver::ESolver_OF::update_potential ( UnitCell & ucell )

protected

Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * phi, as well as normdLdphi = sqrt{<dL/dphi|dL/dphi>}.

Parameters

ucell

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◆ update_rho()

void ModuleESolver::ESolver_OF::update_rho ( )

protected

Update the charge density and "wavefunction" (phi) after one step of optimization phi = cos(theta) * phi + sin(theta) * direction, rho = phi^2.

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Member Data Documentation

◆ bound_cal_potential_

std::function<void(double*, double*)> ModuleESolver::ESolver_OF::bound_cal_potential_

protected

◆ dV_

double ModuleESolver::ESolver_OF::dV_ = 0

protected

◆ energy_current_

double ModuleESolver::ESolver_OF::energy_current_ = 0

protected

◆ energy_last_

double ModuleESolver::ESolver_OF::energy_last_ = 0

protected

◆ energy_llast_

double ModuleESolver::ESolver_OF::energy_llast_ = 0

protected

◆ flag_

int ModuleESolver::ESolver_OF::flag_ = -1

protected

◆ iter_

int ModuleESolver::ESolver_OF::iter_ = 0

protected

◆ kedf_manager_

KEDF_Manager* ModuleESolver::ESolver_OF::kedf_manager_ = nullptr

protected

◆ max_dcsrch_

int ModuleESolver::ESolver_OF::max_dcsrch_ = 200

protected

◆ max_iter_

int ModuleESolver::ESolver_OF::max_iter_ = 50

protected

◆ nelec_

double* ModuleESolver::ESolver_OF::nelec_ = nullptr

protected

◆ normdLdphi_

double ModuleESolver::ESolver_OF::normdLdphi_ = 100.

protected

◆ normdLdphi_last_

double ModuleESolver::ESolver_OF::normdLdphi_last_ = 100

protected

◆ normdLdphi_llast_

double ModuleESolver::ESolver_OF::normdLdphi_llast_ = 100

protected

◆ of_conv_

std::string ModuleESolver::ESolver_OF::of_conv_ = "energy"

protected

◆ of_kinetic_

std::string ModuleESolver::ESolver_OF::of_kinetic_ = "wt"

protected

◆ of_method_

std::string ModuleESolver::ESolver_OF::of_method_ = "tn"

protected

◆ of_tole_

double ModuleESolver::ESolver_OF::of_tole_ = 2e-6

protected

◆ of_tolp_

double ModuleESolver::ESolver_OF::of_tolp_ = 1e-5

protected

◆ opt_cg_

ModuleBase::Opt_CG* ModuleESolver::ESolver_OF::opt_cg_ = nullptr

protected

◆ opt_cg_mag_

ModuleBase::Opt_CG* ModuleESolver::ESolver_OF::opt_cg_mag_ = nullptr

protected

◆ opt_dcsrch_

ModuleBase::Opt_DCsrch* ModuleESolver::ESolver_OF::opt_dcsrch_ = nullptr

protected

◆ opt_tn_

ModuleBase::Opt_TN* ModuleESolver::ESolver_OF::opt_tn_ = nullptr

protected

◆ pdEdphi_

double** ModuleESolver::ESolver_OF::pdEdphi_ = nullptr

protected

◆ pdirect_

double** ModuleESolver::ESolver_OF::pdirect_ = nullptr

protected

◆ pdLdphi_

double** ModuleESolver::ESolver_OF::pdLdphi_ = nullptr

protected

◆ pphi_

double** ModuleESolver::ESolver_OF::pphi_ = nullptr

protected

◆ precip_dir_

std::complex<double>** ModuleESolver::ESolver_OF::precip_dir_ = nullptr

protected

◆ psi_

psi::Psi<double>* ModuleESolver::ESolver_OF::psi_ = nullptr

protected

◆ ptemp_rho_

Charge* ModuleESolver::ESolver_OF::ptemp_rho_ = nullptr

protected

◆ task_

char* ModuleESolver::ESolver_OF::task_ = nullptr

protected

◆ theta_

double* ModuleESolver::ESolver_OF::theta_ = nullptr

protected

◆ tn_spin_flag_

int ModuleESolver::ESolver_OF::tn_spin_flag_ = -1

protected

◆ x

double* ModuleESolver::ESolver_OF::x

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

/home/runner/work/abacus-develop/abacus-develop/source/source_base/test/opt_test_tools.h
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_of.h
/home/runner/work/abacus-develop/abacus-develop/source/source_base/test/opt_test_tools.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_of.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_of_interface.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_of_tool.cpp

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ ESolver_OF() [1/2]

◆ ~ESolver_OF() [1/2]

◆ ESolver_OF() [2/2]

◆ ~ESolver_OF() [2/2]

Member Function Documentation

◆ adjust_direction()

◆ after_all_runners()

◆ after_opt()

◆ allocate_array()

◆ before_all_runners()

◆ before_opt()

◆ cal_dEdtheta()

◆ cal_energy()

◆ cal_force()

◆ cal_mu()

◆ cal_potential()

◆ cal_potential_wrapper()

◆ cal_stress()

◆ check_direction()

◆ check_exit()

◆ dfuncdstp()

◆ dfuncdx()

◆ func()

◆ get_direction()

◆ get_step_length()

◆ init_elecstate()

◆ init_opt()

◆ inner_product()

◆ optimize()

◆ runner()

◆ test_direction()

◆ update_potential()

◆ update_rho()

Member Data Documentation

◆ bound_cal_potential_

◆ dV_

◆ energy_current_

◆ energy_last_

◆ energy_llast_

◆ flag_

◆ iter_

◆ kedf_manager_

◆ max_dcsrch_

◆ max_iter_

◆ nelec_

◆ normdLdphi_

◆ normdLdphi_last_

◆ normdLdphi_llast_

◆ of_conv_

◆ of_kinetic_

◆ of_method_

◆ of_tole_

◆ of_tolp_

◆ opt_cg_

◆ opt_cg_mag_

◆ opt_dcsrch_

◆ opt_tn_

◆ pdEdphi_

◆ pdirect_

◆ pdLdphi_

◆ pphi_

◆ precip_dir_

◆ psi_

◆ ptemp_rho_

◆ task_

◆ theta_

◆ tn_spin_flag_

◆ x