Pseudopot_upf Class Reference

#include <read_pp.h>

Collaboration diagram for Pseudopot_upf:

Public Member Functions
	Pseudopot_upf ()
	~Pseudopot_upf ()
int	init_pseudo_reader (const std::string &fn, std::string &type, Atom_pseudo &pp)
void	print_pseudo_upf (std::ofstream &ofs, Atom_pseudo &pp)
int	average_p (const double &lambda, Atom_pseudo &pp)
void	set_empty_element (Atom_pseudo &pp)
void	set_upf_q (Atom_pseudo &pp)
void	complete_default (Atom_pseudo &pp)

Public Attributes
std::string	relativistic
int	lmax_rho
double	xmin
double	rmax
double	zmesh
double	dx
int	lloc
bool	q_with_l
int	nqf
bool	coulomb_potential = false
ModuleBase::matrix	chi
std::vector< int >	kbeta = {}
std::vector< std::string >	els_beta = {}
std::vector< int >	nchi = {}
std::vector< double >	epseu = {}
std::vector< double >	rcut_chi = {}
std::vector< double >	rcutus_chi = {}
std::vector< double >	rinner = {}
ModuleBase::matrix	qfunc
ModuleBase::realArray	qfcoef
std::vector< double >	rcut = {}
std::vector< double >	rcutus = {}
int	nd
int	spd_loc
int	iTB_s
int	iTB_p
int	iTB_d

Private Member Functions
void	skip_number (std::ifstream &ifs, bool mesh_changed)
int	set_pseudo_type (const std::string &fn, std::string &type)
std::string &	trim (std::string &in_str)
std::string	trimend (std::string &in_str)
int	read_pseudo_upf (std::ifstream &ifs, Atom_pseudo &pp)
int	read_pseudo_vwr (std::ifstream &ifs, Atom_pseudo &pp)
int	read_pseudo_blps (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_header (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_mesh (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_nlcc (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_local (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_nl (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_pswfc (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_rhoatom (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_addinfo (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_so (std::ifstream &ifs, Atom_pseudo &pp)
int	read_pseudo_upf201 (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_upf201_header (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_upf201_mesh (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_upf201_nonlocal (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_upf201_pswfc (std::ifstream &ifs, Atom_pseudo &pp)
void	read_pseudo_upf201_so (std::ifstream &ifs, Atom_pseudo &pp)
void	getnameval (std::ifstream &, int &, std::string *, std::string *)
void	setqfnew (const int &nqf, const int &mesh, const int &l, const int &n, const double *qfcoef, const double *r, double *rho)
	Computes the Q function from its polynomial expansion (r < rinner)
void	complete_default_h (Atom_pseudo &pp)
void	complete_default_atom (Atom_pseudo &pp)
void	complete_default_vl (Atom_pseudo &pp)

Private Attributes
bool	mesh_changed = false

Constructor & Destructor Documentation

Pseudopot_upf()

Pseudopot_upf::Pseudopot_upf

(

)

~Pseudopot_upf()

Pseudopot_upf::~Pseudopot_upf

(

)

Member Function Documentation

average_p()

int Pseudopot_upf::average_p	(	const double &	lambda,
		Atom_pseudo &	pp
	)

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complete_default()

void Pseudopot_upf::complete_default

(

Atom_pseudo &

pp

)

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complete_default_atom()

void Pseudopot_upf::complete_default_atom ( Atom_pseudo &  pp )

private

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complete_default_h()

void Pseudopot_upf::complete_default_h ( Atom_pseudo &  pp )

private

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complete_default_vl()

void Pseudopot_upf::complete_default_vl ( Atom_pseudo &  pp )

private

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getnameval()

void Pseudopot_upf::getnameval ( std::ifstream &  ifs, int &  n, std::string *  name, std::string *  val  )

private

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init_pseudo_reader()

int Pseudopot_upf::init_pseudo_reader	(	const std::string &	fn,
		std::string &	type,
		Atom_pseudo &	pp
	)

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print_pseudo_upf()

void Pseudopot_upf::print_pseudo_upf	(	std::ofstream &	ofs,
		Atom_pseudo &	pp
	)

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read_pseudo_addinfo()

void Pseudopot_upf::read_pseudo_addinfo ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

read_pseudo_blps()

int Pseudopot_upf::read_pseudo_blps ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_header()

void Pseudopot_upf::read_pseudo_header ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_local()

void Pseudopot_upf::read_pseudo_local ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_mesh()

void Pseudopot_upf::read_pseudo_mesh ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_nl()

void Pseudopot_upf::read_pseudo_nl ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_nlcc()

void Pseudopot_upf::read_pseudo_nlcc ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_pswfc()

void Pseudopot_upf::read_pseudo_pswfc ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_rhoatom()

void Pseudopot_upf::read_pseudo_rhoatom ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_so()

void Pseudopot_upf::read_pseudo_so ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf()

int Pseudopot_upf::read_pseudo_upf ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201()

int Pseudopot_upf::read_pseudo_upf201 ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201_header()

void Pseudopot_upf::read_pseudo_upf201_header ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201_mesh()

void Pseudopot_upf::read_pseudo_upf201_mesh ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201_nonlocal()

void Pseudopot_upf::read_pseudo_upf201_nonlocal ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201_pswfc()

void Pseudopot_upf::read_pseudo_upf201_pswfc ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_upf201_so()

void Pseudopot_upf::read_pseudo_upf201_so ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

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read_pseudo_vwr()

int Pseudopot_upf::read_pseudo_vwr ( std::ifstream &  ifs, Atom_pseudo &  pp  )

private

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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set_empty_element()

void Pseudopot_upf::set_empty_element

(

Atom_pseudo &

pp

)

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set_pseudo_type()

int Pseudopot_upf::set_pseudo_type ( const std::string &  fn, std::string &  type  )

private

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set_upf_q()

void Pseudopot_upf::set_upf_q

(

Atom_pseudo &

pp

)

For USPP we set the augmentation charge as an l-dependent array in all cases. This is already the case when upfq_with_l is .true. For vanderbilt US pseudos, where nqf and rinner are non zero, we do here what otherwise would be done multiple times in many parts of the code (such as in init_us_1, addusforce_r, bp_calc_btq, compute_qdipol) whenever the q_l(r) were to be constructed. For simple rrkj3 pseudos we duplicate the information contained in q(r) for all q_l(r).

This requires a little extra memory but unifies the treatment of q_l(r) and allows further weaking with the augmentation charge.

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setqfnew()

void Pseudopot_upf::setqfnew ( const int &  nqf, const int &  mesh, const int &  l, const int &  n, const double *  qfcoef, const double *  r, double *  rho  )

private

Computes the Q function from its polynomial expansion (r < rinner)

Parameters

nqf	number of polynomial coefficients
mesh	number of mesh points
l	angular momentum
n	additional exponent, result is multiplied by r^n
qfcoef	polynomial coefficients
r	radial mesh
rho	output: r^n * Q(r)

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skip_number()

void Pseudopot_upf::skip_number ( std::ifstream &  ifs, bool  mesh_changed  )

private

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trim()

std::string & Pseudopot_upf::trim ( std::string &  in_str )

private

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trimend()

std::string Pseudopot_upf::trimend ( std::string &  in_str )

private

Member Data Documentation

chi

ModuleBase::matrix Pseudopot_upf::chi

coulomb_potential

bool Pseudopot_upf::coulomb_potential = false

dx

double Pseudopot_upf::dx

els_beta

std::vector<std::string> Pseudopot_upf::els_beta = {}

epseu

std::vector<double> Pseudopot_upf::epseu = {}

iTB_d

int Pseudopot_upf::iTB_d

iTB_p

int Pseudopot_upf::iTB_p

iTB_s

int Pseudopot_upf::iTB_s

kbeta

std::vector<int> Pseudopot_upf::kbeta = {}

lloc

int Pseudopot_upf::lloc

lmax_rho

int Pseudopot_upf::lmax_rho

mesh_changed

bool Pseudopot_upf::mesh_changed = false

private

nchi

std::vector<int> Pseudopot_upf::nchi = {}

nd

int Pseudopot_upf::nd

nqf

int Pseudopot_upf::nqf

q_with_l

bool Pseudopot_upf::q_with_l

qfcoef

ModuleBase::realArray Pseudopot_upf::qfcoef

qfunc

ModuleBase::matrix Pseudopot_upf::qfunc

rcut

std::vector<double> Pseudopot_upf::rcut = {}

rcut_chi

std::vector<double> Pseudopot_upf::rcut_chi = {}

rcutus

std::vector<double> Pseudopot_upf::rcutus = {}

rcutus_chi

std::vector<double> Pseudopot_upf::rcutus_chi = {}

relativistic

std::string Pseudopot_upf::relativistic

rinner

std::vector<double> Pseudopot_upf::rinner = {}

rmax

double Pseudopot_upf::rmax

spd_loc

int Pseudopot_upf::spd_loc

xmin

double Pseudopot_upf::xmin

zmesh

double Pseudopot_upf::zmesh

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp_blps.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp_complete.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp_upf100.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp_upf201.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/read_pp_vwr.cpp