ModuleESolver Namespace Reference

The First-Principles (FP) Energy Solver Class. More...

Classes
class	ESolver
class	ESolver_DM2rho
class	ESolver_DoubleXC
class	ESolver_DP
class	ESolver_FP
class	ESolver_GetS
class	ESolver_KS
class	ESolver_KS_LCAO
class	ESolver_KS_LCAO_TDDFT
class	ESolver_KS_LIP
class	ESolver_KS_PW
class	ESolver_LJ
class	ESolver_NEP
class	ESolver_OF
class	ESolver_OF_TDDFT
class	ESolver_SDFT_PW

Functions
std::string	determine_type ()
	A subrutine called in init_esolver() This function returns type of ESolver Based on PARAM.inp.basis_type and PARAM.inp.esolver_type.
ESolver *	init_esolver (const Input_para &inp, UnitCell &ucell)
	Determine and initialize an ESolver based on input information.
template<typename TK >
void	init_dftu_lcao (const int istep, const int iter, const Input_para &inp, void *dftu, void *dm, const UnitCell &ucell, double **rho, const int nrxx)
	Initialize DFT+U for LCAO method in iter_init.
template<typename TK >
void	finish_dftu_lcao (const int iter, const bool conv_esolver, const Input_para &inp, void *dftu, const UnitCell &ucell, const std::vector< std::vector< TK > > &dm_vec, const K_Vectors &kv, const double mixing_beta, void *hamilt_lcao)
	Finish DFT+U calculation for LCAO method in iter_finish.
template void	init_dftu_lcao< double > (const int istep, const int iter, const Input_para &inp, void *dftu, void *dm, const UnitCell &ucell, double **rho, const int nrxx)
	Template instantiation.
template void	init_dftu_lcao< std::complex< double > > (const int istep, const int iter, const Input_para &inp, void *dftu, void *dm, const UnitCell &ucell, double **rho, const int nrxx)
template void	finish_dftu_lcao< double > (const int iter, const bool conv_esolver, const Input_para &inp, void *dftu, const UnitCell &ucell, const std::vector< std::vector< double > > &dm_vec, const K_Vectors &kv, const double mixing_beta, void *hamilt_lcao)
template void	finish_dftu_lcao< std::complex< double > > (const int iter, const bool conv_esolver, const Input_para &inp, void *dftu, const UnitCell &ucell, const std::vector< std::vector< std::complex< double > > > &dm_vec, const K_Vectors &kv, const double mixing_beta, void *hamilt_lcao)
template<typename TK >
void	init_deltaspin_lcao (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
	Initialize DeltaSpin for LCAO method.
template<typename TK >
void	cal_mi_lcao_wrapper (const int iter, const Input_para &inp)
	Calculate magnetic moments for DeltaSpin in LCAO method.
template<typename TK >
bool	run_deltaspin_lambda_loop_lcao (const int iter, const double drho, const Input_para &inp)
	Run DeltaSpin lambda loop for LCAO method.
template void	init_deltaspin_lcao< double > (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
	Template instantiation.
template void	init_deltaspin_lcao< std::complex< double > > (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
template void	cal_mi_lcao_wrapper< double > (const int iter, const Input_para &inp)
template void	cal_mi_lcao_wrapper< std::complex< double > > (const int iter, const Input_para &inp)
template bool	run_deltaspin_lambda_loop_lcao< double > (const int iter, const double drho, const Input_para &inp)
template bool	run_deltaspin_lambda_loop_lcao< std::complex< double > > (const int iter, const double drho, const Input_para &inp)

Detailed Description

The First-Principles (FP) Energy Solver Class.

This class represents components that needed in first-principles energy solver, such as the plane wave basis, the structure factors, and the k points.

Function Documentation

cal_mi_lcao_wrapper()

template<typename TK >

void ModuleESolver::cal_mi_lcao_wrapper	(	const int	iter,
		const Input_para &	inp
	)

Calculate magnetic moments for DeltaSpin in LCAO method.

This function calculates the magnetic moments for each atom in the DeltaSpin method.

Parameters

iter	Current iteration number
inp	Input parameters

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cal_mi_lcao_wrapper< double >()

template void ModuleESolver::cal_mi_lcao_wrapper< double >	(	const int	iter,
		const Input_para &	inp
	)

cal_mi_lcao_wrapper< std::complex< double > >()

template void ModuleESolver::cal_mi_lcao_wrapper< std::complex< double > >	(	const int	iter,
		const Input_para &	inp
	)

determine_type()

std::string ModuleESolver::determine_type

(

)

A subrutine called in init_esolver() This function returns type of ESolver Based on PARAM.inp.basis_type and PARAM.inp.esolver_type.

Returns

[out] std::string The type of ESolver

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finish_dftu_lcao()

template<typename TK >

void ModuleESolver::finish_dftu_lcao	(	const int	iter,
		const bool	conv_esolver,
		const Input_para &	inp,
		void *	dftu,
		const UnitCell &	ucell,
		const std::vector< std::vector< TK > > &	dm_vec,
		const K_Vectors &	kv,
		const double	mixing_beta,
		void *	hamilt_lcao
	)

Finish DFT+U calculation for LCAO method in iter_finish.

This function handles the DFT+U finalization during the SCF iteration. It calculates the occupation matrix and energy correction if needed.

Parameters

iter	Current SCF iteration
conv_esolver	Whether ESolver has converged
inp	Input parameters
dftu	DFT+U object
ucell	Unit cell
dm_vec	Density matrix vector
kv	K-vectors
mixing_beta	Mixing beta parameter
hamilt_lcao	Hamiltonian LCAO object

old DFT+U method calculates energy correction in esolver, new DFT+U method calculates energy in Hamiltonian

use the converged occupation matrix for next MD/Relax SCF calculation

finish_dftu_lcao< double >()

template void ModuleESolver::finish_dftu_lcao< double >	(	const int	iter,
		const bool	conv_esolver,
		const Input_para &	inp,
		void *	dftu,
		const UnitCell &	ucell,
		const std::vector< std::vector< double > > &	dm_vec,
		const K_Vectors &	kv,
		const double	mixing_beta,
		void *	hamilt_lcao
	)

finish_dftu_lcao< std::complex< double > >()

template void ModuleESolver::finish_dftu_lcao< std::complex< double > >	(	const int	iter,
		const bool	conv_esolver,
		const Input_para &	inp,
		void *	dftu,
		const UnitCell &	ucell,
		const std::vector< std::vector< std::complex< double > > > &	dm_vec,
		const K_Vectors &	kv,
		const double	mixing_beta,
		void *	hamilt_lcao
	)

init_deltaspin_lcao()

template<typename TK >

void ModuleESolver::init_deltaspin_lcao	(	const UnitCell &	ucell,
		const Input_para &	inp,
		void *	pv,
		const K_Vectors &	kv,
		void *	p_hamilt,
		void *	psi,
		void *	dm,
		void *	pelec
	)

Initialize DeltaSpin for LCAO method.

This function initializes the DeltaSpin calculation by setting up the SpinConstrain object with input parameters.

Parameters

ucell	Unit cell
inp	Input parameters
pv	Parallel orbitals
kv	K-vectors
p_hamilt	Pointer to Hamiltonian
psi	Pointer to wave functions
dm	Density matrix
pelec	Pointer to electronic state

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init_deltaspin_lcao< double >()

template void ModuleESolver::init_deltaspin_lcao< double >	(	const UnitCell &	ucell,
		const Input_para &	inp,
		void *	pv,
		const K_Vectors &	kv,
		void *	p_hamilt,
		void *	psi,
		void *	dm,
		void *	pelec
	)

Template instantiation.

init_deltaspin_lcao< std::complex< double > >()

template void ModuleESolver::init_deltaspin_lcao< std::complex< double > >	(	const UnitCell &	ucell,
		const Input_para &	inp,
		void *	pv,
		const K_Vectors &	kv,
		void *	p_hamilt,
		void *	psi,
		void *	dm,
		void *	pelec
	)

init_dftu_lcao()

template<typename TK >

void ModuleESolver::init_dftu_lcao	(	const int	istep,
		const int	iter,
		const Input_para &	inp,
		void *	dftu,
		void *	dm,
		const UnitCell &	ucell,
		double **	rho,
		const int	nrxx
	)

Initialize DFT+U for LCAO method in iter_init.

This function handles the DFT+U initialization during the SCF iteration. It sets the density matrix and calculates Slater integrals if needed.

Parameters

istep	Current ionic step
iter	Current SCF iteration
inp	Input parameters
dftu	DFT+U object
dm	Density matrix
ucell	Unit cell
rho	Charge density
nrxx	Number of real space grid points

Calculate U and J if Yukawa potential is used

init_dftu_lcao< double >()

template void ModuleESolver::init_dftu_lcao< double >	(	const int	istep,
		const int	iter,
		const Input_para &	inp,
		void *	dftu,
		void *	dm,
		const UnitCell &	ucell,
		double **	rho,
		const int	nrxx
	)

Template instantiation.

init_dftu_lcao< std::complex< double > >()

template void ModuleESolver::init_dftu_lcao< std::complex< double > >	(	const int	istep,
		const int	iter,
		const Input_para &	inp,
		void *	dftu,
		void *	dm,
		const UnitCell &	ucell,
		double **	rho,
		const int	nrxx
	)

init_esolver()

ESolver * ModuleESolver::init_esolver	(	const Input_para &	inp,
		UnitCell &	ucell
	)

Determine and initialize an ESolver based on input information.

This function determines the type of ESolver to create based on input information and initializes the corresponding ESolver child class. It supports various ESolver types including ksdft_pw, ksdft_lcao, ksdft_lcao_tddft, sdft_pw, ofdft, lj_pot, and dp_pot.

Returns

[out] A pointer to an ESolver object that will be initialized.

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run_deltaspin_lambda_loop_lcao()

template<typename TK >

bool ModuleESolver::run_deltaspin_lambda_loop_lcao	(	const int	iter,
		const double	drho,
		const Input_para &	inp
	)

Run DeltaSpin lambda loop for LCAO method.

This function handles the lambda loop optimization for the DeltaSpin method in LCAO calculations. It determines whether to skip the Hamiltonian solve based on the convergence status of magnetic moments.

Parameters

iter	Current iteration number
drho	Charge density convergence criterion
inp	Input parameters

Returns

bool Whether to skip the Hamiltonian solve

optimize lambda to get target magnetic moments, but the lambda is not near target

optimize lambda to get target magnetic moments, but the lambda is not near target

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run_deltaspin_lambda_loop_lcao< double >()

template bool ModuleESolver::run_deltaspin_lambda_loop_lcao< double >	(	const int	iter,
		const double	drho,
		const Input_para &	inp
	)

run_deltaspin_lambda_loop_lcao< std::complex< double > >()

template bool ModuleESolver::run_deltaspin_lambda_loop_lcao< std::complex< double > >	(	const int	iter,
		const double	drho,
		const Input_para &	inp
	)