#include <esolver_of_tddft.h>

Inheritance diagram for ModuleESolver::ESolver_OF_TDDFT:

Collaboration diagram for ModuleESolver::ESolver_OF_TDDFT:

Public Member Functions
	ESolver_OF_TDDFT ()

	~ESolver_OF_TDDFT ()

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

Public Member Functions inherited from ModuleESolver::ESolver_OF
	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	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)

Protected Attributes
std::vector< std::complex< double > >	phi_td

Evolve_OFDFT *	evolve_ofdft =nullptr

Protected Attributes inherited from ModuleESolver::ESolver_OF
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

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver_OF
double *	x

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

std::string	classname

Protected Member Functions inherited from ModuleESolver::ESolver_OF
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)

Constructor & Destructor Documentation

◆ ESolver_OF_TDDFT()

ModuleESolver::ESolver_OF_TDDFT::ESolver_OF_TDDFT ( )

◆ ~ESolver_OF_TDDFT()

ModuleESolver::ESolver_OF_TDDFT::~ESolver_OF_TDDFT ( )

Member Function Documentation

◆ runner()

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

overridevirtual

run energy solver

Reimplemented from ModuleESolver::ESolver_OF.

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Member Data Documentation

◆ evolve_ofdft

Evolve_OFDFT* ModuleESolver::ESolver_OF_TDDFT::evolve_ofdft =nullptr

protected

◆ phi_td

std::vector<std::complex<double> > ModuleESolver::ESolver_OF_TDDFT::phi_td

protected

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

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

Public Member Functions

Protected Attributes

Additional Inherited Members