#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.

void	print_info (const bool conv_esolver)
	Print nessecary information to the screen, and write the components of the total energy into running_log.

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.

read pseudopotentials

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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◆ print_info()

void ModuleESolver::ESolver_OF::print_info ( const bool conv_esolver )

protected

Print nessecary information to the screen, and write the components of the total energy into running_log.

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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()

◆ print_info()

◆ 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