Classes
class	DensityMatrix

struct	Efermi

class	Efield

class	ElecState

struct	elecstate_pw_op

struct	elecstate_pw_op< FPTYPE, base_device::DEVICE_CPU >

class	ElecStateLCAO

class	ElecStatePW

class	ElecStatePW_SDFT

struct	fenergy

class	Gatefield

class	H_Hartree_pw

class	H_TDDFT_pw

class	MockElecState

class	MockPot

class	PotBase

class	PotEfield

class	Potential

class	PotGate

class	PotHartree

class	PotLocal

class	PotLocal_PAW

class	PotSep

class	PotSurChem

class	PotXC

struct	ShiftRealComplex
	DensityMatrix Class <TK,TR> = <double,double> for Gamma-only calculation <TK,TR> = <std::complex<double>,double> for multi-k calculation. More...

struct	ShiftRealComplex< double >

struct	ShiftRealComplex< std::complex< double > >

Functions
void	cal_dm (const Parallel_Orbitals *ParaV, const ModuleBase::matrix &wg, const psi::Psi< double > &wfc, std::vector< ModuleBase::matrix > &dm)

void	cal_dm (const Parallel_Orbitals *ParaV, const ModuleBase::matrix &wg, const psi::Psi< std::complex< double > > &wfc, std::vector< ModuleBase::ComplexMatrix > &dm)

void	cal_nelec (const Atom *atoms, const int &ntype, double &nelec)
	calculate the total number of electrons in system

void	cal_nbands (const int &nelec, const int &nlocal, const std::vector< double > &nelec_spin, int &nbands)
	Calculate the number of bands.

void	cal_ux (UnitCell &ucell)

bool	judge_parallel (double a[3], ModuleBase::Vector3< double > b)

void	cal_nwfc (std::ofstream &log, UnitCell &ucell, Atom *atoms)

void	cal_meshx (int &meshx, const Atom *atoms, const int ntype)

void	cal_natomwfc (std::ofstream &log, int &natomwfc, const int ntype, const Atom *atoms)

void	print_scf_iterinfo (const std::string &ks_solver, const int &istep, const int &witer, const std::vector< double > &mag, const int &wmag, const double &etot, const double &ediff, const int &wener, const std::vector< double > &drho, const int &wrho, const double &time, const int &wtime)

void	print_etot (const Magnetism &magnet, const ElecState &elec, const bool converged, const int &iter_in, const double &scf_thr, const double &scf_thr_kin, const double &duration, const double &pw_diag_thr, const double &avg_iter, const bool print)
	print total free energy and other energies

void	print_format (const std::string &name, const double &value)
	function to print name, value and value*Ry_to_eV

void	calEBand (const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, fenergy &f_en)

void	calculate_weights (const ModuleBase::matrix &ekb, ModuleBase::matrix &wg, const K_Vectors *klist, Efermi &eferm, fenergy &f_en, std::vector< double > &nelec_spin, const bool skip_weights=false)

void	fixed_weights (const std::vector< double > &ocp_kb, const int &nbands, const double &nelec, const K_Vectors *klist, ModuleBase::matrix &wg, bool &skip_weights)

void	cal_dm_psi (const Parallel_Orbitals *ParaV, const ModuleBase::matrix &wg, const psi::Psi< double > &wfc, elecstate::DensityMatrix< double, double > &DM)

void	cal_dm_psi (const Parallel_Orbitals *ParaV, const ModuleBase::matrix &wg, const psi::Psi< std::complex< double > > &wfc, elecstate::DensityMatrix< std::complex< double >, double > &DM)

void	psiMulPsiMpi (const psi::Psi< double > &psi1, const psi::Psi< double > &psi2, double dm_out, const int desc_psi, const int *desc_dm)

void	psiMulPsiMpi (const psi::Psi< std::complex< double > > &psi1, const psi::Psi< std::complex< double > > &psi2, std::complex< double > dm_out, const int desc_psi, const int *desc_dm)

void	psiMulPsi (const psi::Psi< double > &psi1, const psi::Psi< double > &psi2, double *dm_out)

void	psiMulPsi (const psi::Psi< std::complex< double > > &psi1, const psi::Psi< std::complex< double > > &psi2, std::complex< double > *dm_out)

void	cal_edm_tddft (Parallel_Orbitals &pv, LCAO_domain::Setup_DM< std::complex< double > > &dmat, K_Vectors &kv, hamilt::Hamilt< std::complex< double > > *p_hamilt)

template<typename TK >
void	init_dm (UnitCell &ucell, ElecState pelec, LCAO_domain::Setup_DM< TK > &dmat, psi::Psi< TK > psi, Charge &chr, const int iter, const int exx_two_level_step)

void	read_orb_file (int it, std::string &orb_file, std::ofstream &ofs_running, Atom *atom)
	read number of numerical orbitals for each angular momentum

void	read_pseudo (std::ofstream &ofs, UnitCell &ucell)

void	read_cell_pseudopots (const std::string &pp_dir, std::ofstream &log, UnitCell &ucell)

void	print_unitcell_pseudo (const std::string &fn, UnitCell &ucell)

template<typename T , typename Device >
void	setup_estate_pw (UnitCell &ucell, K_Vectors &kv, Structure_Factor &sf, elecstate::ElecState &pelec, Charge &chr, pseudopot_cell_vl &locpp, pseudopot_cell_vnl &ppcell, VSep &vsep_cell, ModulePW::PW_Basis_K pw_wfc, ModulePW::PW_Basis pw_rho, ModulePW::PW_Basis pw_rhod, ModulePW::PW_Basis_Big pw_big, surchem &solvent, const Input_para &inp)

template<typename T , typename Device >
void	teardown_estate_pw (elecstate::ElecState &pelec, VSep &vsep_cell)

void	Set_GlobalV_Default ()

void	update_pot (UnitCell &ucell, elecstate::ElecState *&pelec, const Charge &chr, const bool conv_esolver)

std::vector< std::vector< std::complex< double > > >	restore_dm (const K_Vectors &kv, const std::vector< std::vector< std::complex< double > > > &dm_k_ibz, const ModuleSymmetry::Symmetry_rotation &symrot, const Parallel_2D &pv)
	for symmetry, multi-k, nspin<4: restore DM(k) form DM(k_ibz)

std::vector< std::vector< double > >	restore_dm (const K_Vectors &kv, const std::vector< std::vector< double > > &dm_k_ibz, const ModuleSymmetry::Symmetry_rotation &symrot, const Parallel_2D &pv)
	do nothing if gamma_only

Variables
double	tmp_ucell_omega = 500.0

double	tmp_gridecut = 80.0

Detailed Description

Tested Functions:
- InitNelecSpin: elecstate::ElecState::init_nelec_spin()
  - determine the number of electrons for spin up and down
- Constructor: elecstate::ElecState(charge, rhopw, bigpw)
  - constructor ElecState using existing charge, rhopw, bigpw
- InitKS: elecstate::ElecState::init_ks()
  - initialize the elecstate for KS-DFT
- GetRho: elecstate::ElecState::getRho()
  - get the pointer to this->charge->rho
- VirtualBaseFuncs:
  - trivial calling to virtual functions including

InitSCF: elecstate::ElecState::init_scf()

trivial calling to elecstate::ElecState::init_scf()
the production function is init charge and pot for scf calculation

FixedWeights: elecstate::ElecState::fixed_weights()

fix wg using external weights: ocp_kb

CalEBand: elecstate::ElecState::cal_eband()

calculate the electronic states energy contribution to total energy

CalculateWeights: elecstate::ElecState::calculate_weights()

calculate the weights for each electronic state

Tested functions:

Tested functions:
- elecstate::PotBase::cal_v_eff()
- elecstate::PotBase::cal_fixed_v()

Function Documentation

◆ cal_dm() [1/2]

void elecstate::cal_dm	(	const Parallel_Orbitals *	ParaV,
		const ModuleBase::matrix &	wg,
		const psi::Psi< double > &	wfc,
		std::vector< ModuleBase::matrix > &	dm
	)

inline

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◆ cal_dm() [2/2]

void elecstate::cal_dm	(	const Parallel_Orbitals *	ParaV,
		const ModuleBase::matrix &	wg,
		const psi::Psi< std::complex< double > > &	wfc,
		std::vector< ModuleBase::ComplexMatrix > &	dm
	)

inline

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◆ cal_dm_psi() [1/2]

void elecstate::cal_dm_psi	(	const Parallel_Orbitals *	ParaV,
		const ModuleBase::matrix &	wg,
		const psi::Psi< double > &	wfc,
		elecstate::DensityMatrix< double, double > &	DM
	)

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◆ cal_dm_psi() [2/2]

void elecstate::cal_dm_psi	(	const Parallel_Orbitals *	ParaV,
		const ModuleBase::matrix &	wg,
		const psi::Psi< std::complex< double > > &	wfc,
		elecstate::DensityMatrix< std::complex< double >, double > &	DM
	)

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◆ cal_edm_tddft()

void elecstate::cal_edm_tddft	(	Parallel_Orbitals &	pv,
		LCAO_domain::Setup_DM< std::complex< double > > &	dmat,
		K_Vectors &	kv,
		hamilt::Hamilt< std::complex< double > > *	p_hamilt
	)

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◆ cal_meshx()

void elecstate::cal_meshx	(	int &	meshx,
		const Atom *	atoms,
		const int	ntype
	)

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◆ cal_natomwfc()

void elecstate::cal_natomwfc	(	std::ofstream &	log,
		int &	natomwfc,
		const int	ntype,
		const Atom *	atoms
	)

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◆ cal_nbands()

void elecstate::cal_nbands	(	const int &	nelec,
		const int &	nlocal,
		const std::vector< double > &	nelec_spin,
		int &	nbands
	)

Calculate the number of bands.

Parameters

nelec	[in] total number of electrons
nlocal	[in] total number of local basis
nelec_spin	[in] number of electrons for each spin
nbands	[out] number of bands

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◆ cal_nelec()

void elecstate::cal_nelec	(	const Atom *	atoms,
		const int &	ntype,
		double &	nelec
	)

calculate the total number of electrons in system

Parameters

atoms	[in] atom pointer
ntype	[in] number of atom types
nelec	[out] total number of electrons

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◆ cal_nwfc()

void elecstate::cal_nwfc	(	std::ofstream &	log,
		UnitCell &	ucell,
		Atom *	atoms
	)

");

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◆ cal_ux()

void elecstate::cal_ux ( UnitCell & ucell )

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◆ calculate_weights()

void elecstate::calculate_weights	(	const ModuleBase::matrix &	ekb,
		ModuleBase::matrix &	wg,
		const K_Vectors *	klist,
		Efermi &	eferm,
		fenergy &	f_en,
		std::vector< double > &	nelec_spin,
		const bool	skip_weights = `false`
	)

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◆ calEBand()

void elecstate::calEBand	(	const ModuleBase::matrix &	ekb,
		const ModuleBase::matrix &	wg,
		fenergy &	f_en
	)

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◆ fixed_weights()

void elecstate::fixed_weights	(	const std::vector< double > &	ocp_kb,
		const int &	nbands,
		const double &	nelec,
		const K_Vectors *	klist,
		ModuleBase::matrix &	wg,
		bool &	skip_weights
	)

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◆ init_dm()

template<typename TK >

void elecstate::init_dm	(	UnitCell &	ucell,
		elecstate::ElecState *	pelec,
		LCAO_domain::Setup_DM< TK > &	dmat,
		psi::Psi< TK > *	psi,
		Charge &	chr,
		const int	iter,
		const int	exx_two_level_step
	)

update the potentials by using new electron charge density

compute the correction energy for metals

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◆ judge_parallel()

bool elecstate::judge_parallel	(	double	a[3],
		ModuleBase::Vector3< double >	b
	)

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◆ print_etot()

void elecstate::print_etot	(	const Magnetism &	magnet,
		const ElecState &	elec,
		const bool	converged,
		const int &	iter_in,
		const double &	scf_thr,
		const double &	scf_thr_kin,
		const double &	duration,
		const double &	pw_diag_thr,
		const double &	avg_iter,
		const bool	print
	)

print total free energy and other energies

Parameters

ucell	unit cell
converged	if converged
iter_in	iter
scf_thr	threshold for scf
duration	time of each iteration
pw_diag_thr	threshold for diagonalization
avg_iter	averaged diagonalization iteration of each scf iteration
print	if print to screen

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◆ print_format()

void elecstate::print_format	(	const std::string &	name,
		const double &	value
	)

function to print name, value and value*Ry_to_eV

Parameters

name	name
value	value

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◆ print_scf_iterinfo()

void elecstate::print_scf_iterinfo	(	const std::string &	ks_solver,
		const int &	istep,
		const int &	witer,
		const std::vector< double > &	mag,
		const int &	wmag,
		const double &	etot,
		const double &	ediff,
		const int &	wener,
		const std::vector< double > &	drho,
		const int &	wrho,
		const double &	time,
		const int &	wtime
	)

Notes on refactor of ESolver's functions

the print of SCF iteration on-the-fly information.

Previously it is expected for nspin 1, 2, and 4, also with xc_type 3/5 or not, the information will organized in different ways. This brings inconsistencies between patterns of print and make it hard to vectorize information.
the function print_etot actually do two kinds of things, 1) print information into running_*.log, 2) print information onto screen. These two tasks are, in no way should be placed/implemented in one function directly
there are information redundance: the istep of SCF can provide information determing whether print out the SCF iteration info. table header or not, rather than dividing into two functions and hard code the format.

For nspin 1, print: ITER, ETOT, EDIFF, DRHO, TIME nspin 2, print: ITER, TMAG, AMAG, ETOT, EDIFF, DRHO, TIME nspin 4 with nlcc, print: ITER, TMAGX, TMAGY, TMAGZ, AMAG, ETOT, EDIFF, DRHO, TIME xc type_id 3/5: DKIN

Based on summary above, there are several groups of info:

counting: ITER
(optional) magnetization: TMAG or TMAGX-TMAGY-TMAGZ, AMAG
energies: ETOT, EDIFF
densities: DRHO, DKIN(optional)
time: TIME

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◆ print_unitcell_pseudo()

void elecstate::print_unitcell_pseudo	(	const std::string &	fn,
		UnitCell &	ucell
	)

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◆ psiMulPsi() [1/2]

void elecstate::psiMulPsi	(	const psi::Psi< double > &	psi1,
		const psi::Psi< double > &	psi2,
		double *	dm_out
	)

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◆ psiMulPsi() [2/2]

void elecstate::psiMulPsi	(	const psi::Psi< std::complex< double > > &	psi1,
		const psi::Psi< std::complex< double > > &	psi2,
		std::complex< double > *	dm_out
	)

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◆ psiMulPsiMpi() [1/2]

void elecstate::psiMulPsiMpi	(	const psi::Psi< double > &	psi1,
		const psi::Psi< double > &	psi2,
		double *	dm_out,
		const int *	desc_psi,
		const int *	desc_dm
	)

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◆ psiMulPsiMpi() [2/2]

void elecstate::psiMulPsiMpi	(	const psi::Psi< std::complex< double > > &	psi1,
		const psi::Psi< std::complex< double > > &	psi2,
		std::complex< double > *	dm_out,
		const int *	desc_psi,
		const int *	desc_dm
	)

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◆ read_cell_pseudopots()

void elecstate::read_cell_pseudopots	(	const std::string &	pp_dir,
		std::ofstream &	log,
		UnitCell &	ucell
	)

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◆ read_orb_file()

void elecstate::read_orb_file	(	int	it,
		std::string &	orb_file,
		std::ofstream &	ofs_running,
		Atom *	atom
	)

read number of numerical orbitals for each angular momentum

Parameters

it	index of atom type
orb_file	orbital filename
ofs_running	ofstream
atom	Atom instance stored in UnitCell

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◆ read_pseudo()

void elecstate::read_pseudo	(	std::ofstream &	ofs,
		UnitCell &	ucell
	)

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◆ restore_dm() [1/2]

std::vector< std::vector< double > > elecstate::restore_dm	(	const K_Vectors &	kv,
		const std::vector< std::vector< double > > &	dm_k_ibz,
		const ModuleSymmetry::Symmetry_rotation &	symrot,
		const Parallel_2D &	pv
	)

do nothing if gamma_only

◆ restore_dm() [2/2]

std::vector< std::vector< std::complex< double > > > elecstate::restore_dm	(	const K_Vectors &	kv,
		const std::vector< std::vector< std::complex< double > > > &	dm_k_ibz,
		const ModuleSymmetry::Symmetry_rotation &	symrot,
		const Parallel_2D &	pv
	)

for symmetry, multi-k, nspin<4: restore DM(k) form DM(k_ibz)

◆ Set_GlobalV_Default()

void elecstate::Set_GlobalV_Default ( )

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◆ setup_estate_pw()

template<typename T , typename Device >

template void elecstate::setup_estate_pw< std::complex< double >, base_device::DEVICE_CPU >	(	UnitCell &	ucell,
		K_Vectors &	kv,
		Structure_Factor &	sf,
		elecstate::ElecState *&	pelec,
		Charge &	chr,
		pseudopot_cell_vl &	locpp,
		pseudopot_cell_vnl &	ppcell,
		VSep *&	vsep_cell,
		ModulePW::PW_Basis_K *	pw_wfc,
		ModulePW::PW_Basis *	pw_rho,
		ModulePW::PW_Basis *	pw_rhod,
		ModulePW::PW_Basis_Big *	pw_big,
		surchem &	solvent,
		const Input_para &	inp
	)

Initialize ElecState, set pelec pointer

SDFT only supports double precision currently

Inititlize the charge density.

Initialize DFT-1/2

Initialize the potential.

Initalize local pseudopotential

Initalize non-local pseudopotential

Setup occupations

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◆ teardown_estate_pw()

template<typename T , typename Device >

template void elecstate::teardown_estate_pw< std::complex< double >, base_device::DEVICE_CPU >	(	elecstate::ElecState *&	pelec,
		VSep *&	vsep_cell
	)

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◆ update_pot()

void elecstate::update_pot	(	UnitCell &	ucell,
		elecstate::ElecState *&	pelec,
		const Charge &	chr,
		const bool	conv_esolver
	)

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Variable Documentation

◆ tmp_gridecut

double elecstate::tmp_gridecut = 80.0

◆ tmp_ucell_omega

double elecstate::tmp_ucell_omega = 500.0

Classes

Functions

Variables

Detailed Description

Function Documentation

◆ cal_dm() [1/2]

◆ cal_dm() [2/2]

◆ cal_dm_psi() [1/2]

◆ cal_dm_psi() [2/2]

◆ cal_edm_tddft()

◆ cal_meshx()

◆ cal_natomwfc()

◆ cal_nbands()

◆ cal_nelec()

◆ cal_nwfc()

◆ cal_ux()

◆ calculate_weights()

◆ calEBand()

◆ fixed_weights()

◆ init_dm()

◆ judge_parallel()

◆ print_etot()

◆ print_format()

◆ print_scf_iterinfo()

◆ print_unitcell_pseudo()

◆ psiMulPsi() [1/2]

◆ psiMulPsi() [2/2]

◆ psiMulPsiMpi() [1/2]

◆ psiMulPsiMpi() [2/2]

◆ read_cell_pseudopots()

◆ read_orb_file()

◆ read_pseudo()

◆ restore_dm() [1/2]

◆ restore_dm() [2/2]

◆ Set_GlobalV_Default()

◆ setup_estate_pw()

◆ teardown_estate_pw()

◆ update_pot()

Variable Documentation

◆ tmp_gridecut

◆ tmp_ucell_omega