elecstate Namespace Reference

Classes
class	DensityMatrix
struct	efermi
	Fermi energies. More...
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	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, elecstate::ElecState *pelec, K_Vectors &kv, hamilt::Hamilt< std::complex< double > > *p_hamilt)
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)
void	Set_GlobalV_Default ()
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
      • elecstate::ElecState::psiToRho()
      • elecstate::ElecState::print_psi()
      • elecstate::ElecState::getNewRho()

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,
		elecstate::ElecState *	pelec,
		K_Vectors &	kv,
		hamilt::Hamilt< std::complex< double > > *	p_hamilt
	)

be careful, the type of nloc is 'long' whether the long type is safe, needs more discussion

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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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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.

1. 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.
2. 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
3. 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:

1. counting: ITER
2. (optional) magnetization: TMAG or TMAGX-TMAGY-TMAGZ, AMAG
3. energies: ETOT, EDIFF
4. densities: DRHO, DKIN(optional)
5. 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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Variable Documentation

tmp_gridecut

double elecstate::tmp_gridecut = 80.0

tmp_ucell_omega

double elecstate::tmp_ucell_omega = 500.0