Classes
class	Setup_DM

Typedefs
typedef std::tuple< int, int, int, int >	key_tuple

Functions
template<typename T >
void	DeePKS_init (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< T > &ld, std::ofstream &ofs)

template void	DeePKS_init< double > (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< double > &ld, std::ofstream &ofs)

template void	DeePKS_init< std::complex< double > > (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< std::complex< double > > &ld, std::ofstream &ofs)

void	init_basis_lcao (Parallel_Orbitals &pv, const double &onsite_radius, const double &lcao_ecut, const double &lcao_dk, const double &lcao_dr, const double &lcao_rmax, UnitCell &ucell, TwoCenterBundle &two_center_bundle, LCAO_Orbitals &orb)

void	build_Nonlocal_mu_new (const Parallel_Orbitals &pv, ForceStressArrays &fsr, double HlocR, const bool &calc_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const TwoCenterIntegrator &intor_orb_beta, const Grid_Driver GridD)

void	set_force (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, double dsloc_x, double dsloc_y, double dsloc_z, double dhloc_fixed_x, double dhloc_fixed_y, double dhloc_fixed_z)
	set the elements of force-related matrices in LCAO method

void	set_stress (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, const ModuleBase::Vector3< double > &dtau, double dsloc_11, double dsloc_12, double dsloc_13, double dsloc_22, double dsloc_23, double dsloc_33, double dhloc_fixed_11, double dhloc_fixed_12, double dhloc_fixed_13, double dhloc_fixed_22, double dhloc_fixed_23, double dhloc_fixed_33)
	set the elements of stress-related matrices in LCAO method

void	single_overlap (const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double olm, double HSloc)
	set each element without derivatives

void	single_derivative (ForceStressArrays &fsr, const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double *olm)
	set each element of T matrices

void	build_ST_new (ForceStressArrays &fsr, const char &dtype, const bool &cal_deri, const bool &cal_stress, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const TwoCenterBundle &two_center_bundle, const Grid_Driver GridD, double SHlocR, bool cal_syns=false, double dmax=0.0)
	set the elements of S and T matrices

void	zeros_HSR (const char &mtype, LCAO_HS_Arrays &HS_arrays)
	set zeros for HSR matrices

template<typename T >
void	set_mat2d (const int &global_ir, const int &global_ic, const T &v, const Parallel_Orbitals &pv, T *mat)

template<typename TK >
void	set_psi_occ_dm_chg (const K_Vectors &kv, psi::Psi< TK > &psi, const Parallel_Orbitals &pv, elecstate::ElecState pelec, LCAO_domain::Setup_DM< TK > &dmat, Charge &chr, const Input_para &inp)
	set up wave functions, occupation numbers, density matrix and charge density

template<typename TK >
void	set_pot (UnitCell &ucell, K_Vectors &kv, Structure_Factor &sf, const ModulePW::PW_Basis &pw_rho, const ModulePW::PW_Basis &pw_rhod, elecstate::ElecState *pelec, const LCAO_Orbitals &orb, Parallel_Orbitals &pv, pseudopot_cell_vl &locpp, Plus_U &dftu, surchem &solvent, Exx_NAO< TK > &exx_nao, Setup_DeePKS< TK > &deepks, const Input_para &inp)
	set up potentials, including local pseudopotentials, +U potential, solvent potential, exx potential and deepks potential

template<typename TK >
void	init_dm_from_file (const std::string &readin_dir, const int nspin, LCAO_domain::Setup_DM< TK > &dmat, const UnitCell &ucell, const Parallel_Orbitals *pv)
	read in DMR from file, and save it into dmat

template<typename TK >
void	init_chg_dm (const std::string &readin_dir, const int nspin, LCAO_domain::Setup_DM< TK > &dmat, const UnitCell &ucell, const Parallel_Orbitals pv, Charge chr)
	initialize charge density from density matrix file (init_chg=dm) This function reads DMR from file and converts it to charge density

template<typename TK >
void	init_hr_from_file (const std::string hrfile, hamilt::HContainer< TK > hmat, const UnitCell &ucell, const Parallel_Orbitals pv)
	read in HR from file, and save it into hmat

template<typename TK , typename TR >
void	init_chg_hr (const std::string &readin_dir, const int nspin, hamilt::Hamilt< TK > p_hamilt, const UnitCell &ucell, const Parallel_Orbitals pv, psi::Psi< TK > &psi, elecstate::ElecState *pelec, elecstate::DensityMatrix< TK, double > &dm, Charge &chr, const std::string &ks_solver)
	initialize charge density from Hamiltonian matrix file (init_chg=hr) Reads HR from file(s), diagonalizes to get wavefunctions, then computes charge density. For nspin=2, reads both hrs1_nao.csr (spin-up) and hrs2_nao.csr (spin-down) into the two halves of HamiltLCAO::hRS2.

template void	set_mat2d< double > (const int &global_ir, const int &global_ic, const double &v, const Parallel_Orbitals &pv, double *HSloc)

template void	set_mat2d< std::complex< double > > (const int &global_ir, const int &global_ic, const std::complex< double > &v, const Parallel_Orbitals &pv, std::complex< double > *HSloc)

void	dm2rho (std::vector< hamilt::HContainer< double > * > &dmr, const int nspin, Charge *chr, bool skip_normalize=false)

void	dm2tau (std::vector< hamilt::HContainer< double > * > &dmr, const int nspin, Charge *chr)

Typedef Documentation

◆ key_tuple

typedef std::tuple<int, int, int, int> LCAO_domain::key_tuple

Function Documentation

◆ build_Nonlocal_mu_new()

void LCAO_domain::build_Nonlocal_mu_new	(	const Parallel_Orbitals &	pv,
		ForceStressArrays &	fsr,
		double *	HlocR,
		const bool &	calc_deri,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const TwoCenterIntegrator &	intor_orb_beta,
		const Grid_Driver *	GridD
	)

calc_deri

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◆ build_ST_new()

void LCAO_domain::build_ST_new	(	ForceStressArrays &	fsr,
		const char &	dtype,
		const bool &	cal_deri,
		const bool &	cal_stress,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const TwoCenterBundle &	two_center_bundle,
		const Grid_Driver *	GridD,
		double *	SHlocR,
		bool	cal_syns = `false`,
		double	dmax = `0.0`
	)

set the elements of S and T matrices

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◆ DeePKS_init()

template<typename T >

void LCAO_domain::DeePKS_init	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< T > &	ld,
		std::ofstream &	ofs
	)

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◆ DeePKS_init< double >()

template void LCAO_domain::DeePKS_init< double >	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< double > &	ld,
		std::ofstream &	ofs
	)

◆ DeePKS_init< std::complex< double > >()

template void LCAO_domain::DeePKS_init< std::complex< double > >	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< std::complex< double > > &	ld,
		std::ofstream &	ofs
	)

◆ dm2rho()

void LCAO_domain::dm2rho	(	std::vector< hamilt::HContainer< double > * > &	dmr,
		const int	nspin,
		Charge *	chr,
		bool	skip_normalize = `false`
	)

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◆ dm2tau()

void LCAO_domain::dm2tau	(	std::vector< hamilt::HContainer< double > * > &	dmr,
		const int	nspin,
		Charge *	chr
	)

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◆ init_basis_lcao()

void LCAO_domain::init_basis_lcao	(	Parallel_Orbitals &	pv,
		const double &	onsite_radius,
		const double &	lcao_ecut,
		const double &	lcao_dk,
		const double &	lcao_dr,
		const double &	lcao_rmax,
		UnitCell &	ucell,
		TwoCenterBundle &	two_center_bundle,
		LCAO_Orbitals &	orb
	)

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◆ init_chg_dm()

template<typename TK >

void LCAO_domain::init_chg_dm	(	const std::string &	readin_dir,
		const int	nspin,
		LCAO_domain::Setup_DM< TK > &	dmat,
		const UnitCell &	ucell,
		const Parallel_Orbitals *	pv,
		Charge *	chr
	)

initialize charge density from density matrix file (init_chg=dm) This function reads DMR from file and converts it to charge density

Parameters

readin_dir	directory containing dmrs*_nao.csr files
nspin	number of spin components (1 or 2)
dmat	density matrix object
ucell	unit cell
pv	parallel orbitals
chr	charge density object

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◆ init_chg_hr()

template<typename TK , typename TR >

void LCAO_domain::init_chg_hr	(	const std::string &	readin_dir,
		const int	nspin,
		hamilt::Hamilt< TK > *	p_hamilt,
		const UnitCell &	ucell,
		const Parallel_Orbitals *	pv,
		psi::Psi< TK > &	psi,
		elecstate::ElecState *	pelec,
		elecstate::DensityMatrix< TK, double > &	dm,
		Charge &	chr,
		const std::string &	ks_solver
	)

initialize charge density from Hamiltonian matrix file (init_chg=hr) Reads HR from file(s), diagonalizes to get wavefunctions, then computes charge density. For nspin=2, reads both hrs1_nao.csr (spin-up) and hrs2_nao.csr (spin-down) into the two halves of HamiltLCAO::hRS2.

Template Parameters

TK	k-space type (double or complex<double>)
TR	real-space type (double)

Parameters

readin_dir	directory containing hrs*_nao.csr files
nspin	number of spin components
p_hamilt	pointer to Hamilt base class (will be dynamic_cast to HamiltLCAO)
ucell	unit cell
pv	parallel orbitals
psi	wave function object
pelec	electronic state
dm	density matrix
chr	charge density
ks_solver	solver method name

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◆ init_dm_from_file()

template<typename TK >

void LCAO_domain::init_dm_from_file	(	const std::string &	readin_dir,
		const int	nspin,
		LCAO_domain::Setup_DM< TK > &	dmat,
		const UnitCell &	ucell,
		const Parallel_Orbitals *	pv
	)

read in DMR from file, and save it into dmat

Parameters

readin_dir	directory containing dmrs*_nao.csr files
nspin	number of spin components (1 or 2)

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◆ init_hr_from_file()

template<typename TK >

void LCAO_domain::init_hr_from_file	(	const std::string	hrfile,
		hamilt::HContainer< TK > *	hmat,
		const UnitCell &	ucell,
		const Parallel_Orbitals *	pv
	)

read in HR from file, and save it into hmat

◆ set_force()

void LCAO_domain::set_force	(	const Parallel_Orbitals &	pv,
		const int &	iw1_all,
		const int &	iw2_all,
		const double &	vx,
		const double &	vy,
		const double &	vz,
		const char &	dtype,
		double *	dsloc_x,
		double *	dsloc_y,
		double *	dsloc_z,
		double *	dhloc_fixed_x,
		double *	dhloc_fixed_y,
		double *	dhloc_fixed_z
	)

set the elements of force-related matrices in LCAO method

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◆ set_mat2d()

template<typename T >

void LCAO_domain::set_mat2d	(	const int &	global_ir,
		const int &	global_ic,
		const T &	v,
		const Parallel_Orbitals &	pv,
		T *	mat
	)

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◆ set_mat2d< double >()

template void LCAO_domain::set_mat2d< double >	(	const int &	global_ir,
		const int &	global_ic,
		const double &	v,
		const Parallel_Orbitals &	pv,
		double *	HSloc
	)

◆ set_mat2d< std::complex< double > >()

template void LCAO_domain::set_mat2d< std::complex< double > >	(	const int &	global_ir,
		const int &	global_ic,
		const std::complex< double > &	v,
		const Parallel_Orbitals &	pv,
		std::complex< double > *	HSloc
	)

◆ set_pot()

template<typename TK >

void LCAO_domain::set_pot	(	UnitCell &	ucell,
		K_Vectors &	kv,
		Structure_Factor &	sf,
		const ModulePW::PW_Basis &	pw_rho,
		const ModulePW::PW_Basis &	pw_rhod,
		elecstate::ElecState *	pelec,
		const LCAO_Orbitals &	orb,
		Parallel_Orbitals &	pv,
		pseudopot_cell_vl &	locpp,
		Plus_U &	dftu,
		surchem &	solvent,
		Exx_NAO< TK > &	exx_nao,
		Setup_DeePKS< TK > &	deepks,
		const Input_para &	inp
	)

set up potentials, including local pseudopotentials, +U potential, solvent potential, exx potential and deepks potential

1) init local pseudopotentials

2) init potentials

3) initialize DFT+U

4) init exact exchange calculations

5) init deepks

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◆ set_psi_occ_dm_chg()

template<typename TK >

void LCAO_domain::set_psi_occ_dm_chg	(	const K_Vectors &	kv,
		psi::Psi< TK > *&	psi,
		const Parallel_Orbitals &	pv,
		elecstate::ElecState *	pelec,
		LCAO_domain::Setup_DM< TK > &	dmat,
		Charge &	chr,
		const Input_para &	inp
	)

set up wave functions, occupation numbers, density matrix and charge density

1) init electronic wave function psi

2) read psi from file

3) set occupations, tddft does not need to set occupations in the first scf

4) init DMK, but DMR is constructed in before_scf()

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◆ set_stress()

void LCAO_domain::set_stress	(	const Parallel_Orbitals &	pv,
		const int &	iw1_all,
		const int &	iw2_all,
		const double &	vx,
		const double &	vy,
		const double &	vz,
		const char &	dtype,
		const ModuleBase::Vector3< double > &	dtau,
		double *	dsloc_11,
		double *	dsloc_12,
		double *	dsloc_13,
		double *	dsloc_22,
		double *	dsloc_23,
		double *	dsloc_33,
		double *	dhloc_fixed_11,
		double *	dhloc_fixed_12,
		double *	dhloc_fixed_13,
		double *	dhloc_fixed_22,
		double *	dhloc_fixed_23,
		double *	dhloc_fixed_33
	)

set the elements of stress-related matrices in LCAO method

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◆ single_derivative()

void LCAO_domain::single_derivative	(	ForceStressArrays &	fsr,
		const LCAO_Orbitals &	orb,
		const TwoCenterBundle &	two_center_bundle,
		const Parallel_Orbitals &	pv,
		const UnitCell &	ucell,
		const int	nspin,
		const bool	cal_stress,
		const int	iw1_all,
		const int	iw2_all,
		const int	m1,
		const int	m2,
		const char &	dtype,
		const int	T1,
		const int	L1,
		const int	N1,
		const int	T2,
		const int	L2,
		const int	N2,
		const ModuleBase::Vector3< double > &	dtau,
		const ModuleBase::Vector3< double > &	tau1,
		const ModuleBase::Vector3< double > &	tau2,
		const int	npol,
		const int	jj,
		const int	jj0,
		const int	kk,
		const int	kk0,
		int &	nnr,
		int &	total_nnr,
		double *	olm
	)

set each element of T matrices

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◆ single_overlap()

void LCAO_domain::single_overlap	(	const LCAO_Orbitals &	orb,
		const TwoCenterBundle &	two_center_bundle,
		const Parallel_Orbitals &	pv,
		const UnitCell &	ucell,
		const int	nspin,
		const bool	cal_stress,
		const int	iw1_all,
		const int	iw2_all,
		const int	m1,
		const int	m2,
		const char &	dtype,
		const int	T1,
		const int	L1,
		const int	N1,
		const int	T2,
		const int	L2,
		const int	N2,
		const ModuleBase::Vector3< double > &	dtau,
		const ModuleBase::Vector3< double > &	tau1,
		const ModuleBase::Vector3< double > &	tau2,
		const int	npol,
		const int	jj,
		const int	jj0,
		const int	kk,
		const int	kk0,
		int &	nnr,
		int &	total_nnr,
		double *	olm,
		double *	HSloc
	)

set each element without derivatives

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◆ zeros_HSR()

void LCAO_domain::zeros_HSR	(	const char &	mtype,
		LCAO_HS_Arrays &	HS_arrays
	)

set zeros for HSR matrices

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Classes

Typedefs

Functions

Typedef Documentation

◆ key_tuple

Function Documentation

◆ build_Nonlocal_mu_new()

◆ build_ST_new()

◆ DeePKS_init()

◆ DeePKS_init< double >()

◆ DeePKS_init< std::complex< double > >()

◆ dm2rho()

◆ dm2tau()

◆ init_basis_lcao()

◆ init_chg_dm()

◆ init_chg_hr()

◆ init_dm_from_file()

◆ init_hr_from_file()

◆ set_force()

◆ set_mat2d()

◆ set_mat2d< double >()

◆ set_mat2d< std::complex< double > >()

◆ set_pot()

◆ set_psi_occ_dm_chg()

◆ set_stress()

◆ single_derivative()

◆ single_overlap()

◆ zeros_HSR()