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Atomic-orbital Based Ab-initio Computation at UStc
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Public Member Functions | Public Attributes | List of all members
pseudo Class Reference

#include <pseudo.h>

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Public Member Functions

 pseudo ()
 
 ~pseudo ()
 
void check_betar ()
 Check the input data for non-normal numbers in the betar. Subsequent values following non-normal numbers will be reset to zero to prevent potential computational issues arising from invalid data.
 
void print_pseudo_h (std::ofstream &ofs)
 
void print_pseudo_atom (std::ofstream &ofs)
 
void print_pseudo_vl (std::ofstream &ofs)
 
void print_pseudo (std::ofstream &ofs)
 

Public Attributes

bool has_so = false
 
int nv = 0
 
std::string psd
 
std::string pp_type
 
bool tvanp = false
 
bool nlcc = false
 
std::string xc_func
 
double zv = 0
 
double etotps = 0.0
 
double ecutwfc = 0.0
 
double ecutrho = 0.0
 
int lmax = 0
 
int mesh = 0
 
int nchi = 0
 
int nbeta = 0
 
int nqlc = 0
 
int kkbeta = 0
 
std::vector< std::string > els = {}
 
std::vector< int > lchi = {}
 
std::vector< double > oc = {}
 
std::vector< double > jjj = {}
 
std::vector< double > jchi = {}
 
std::vector< int > nn = {}
 
std::vector< double > vloc_at = {}
 
std::vector< double > r = {}
 
std::vector< double > rab = {}
 
std::vector< double > rho_atc = {}
 
std::vector< double > rho_at = {}
 
ModuleBase::matrix chi
 
int msh = 0
 
double rcut = 0.0
 
std::vector< int > lll = {}
 
ModuleBase::matrix dion
 
ModuleBase::matrix betar
 
int nh = 0
 
ModuleBase::realArray qfuncl
 
ModuleBase::matrix qqq
 

Constructor & Destructor Documentation

◆ pseudo()

pseudo::pseudo ( )
  • Tested functions:
    • vdw::make_vdw(): Based on the value of INPUT.vdw_method, construct Vdwd2 or Vdwd3 class, and do the initialization.
    • vdw::get_energy()/vdw::get_force()/vdw::get_stress(): Calculate the VDW (d2, d3_0 and d3_bj types) enerygy, force, stress.
    • Vdwd2Parameters::initial_parameters()
    • Vdwd3Parameters::initial_parameters()

◆ ~pseudo()

pseudo::~pseudo ( )

Member Function Documentation

◆ check_betar()

void pseudo::check_betar ( )

Check the input data for non-normal numbers in the betar. Subsequent values following non-normal numbers will be reset to zero to prevent potential computational issues arising from invalid data.

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◆ print_pseudo()

void pseudo::print_pseudo ( std::ofstream &  ofs)
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◆ print_pseudo_atom()

void pseudo::print_pseudo_atom ( std::ofstream &  ofs)
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◆ print_pseudo_h()

void pseudo::print_pseudo_h ( std::ofstream &  ofs)
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◆ print_pseudo_vl()

void pseudo::print_pseudo_vl ( std::ofstream &  ofs)
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Member Data Documentation

◆ betar

ModuleBase::matrix pseudo::betar

◆ chi

ModuleBase::matrix pseudo::chi

◆ dion

ModuleBase::matrix pseudo::dion

◆ ecutrho

double pseudo::ecutrho = 0.0

◆ ecutwfc

double pseudo::ecutwfc = 0.0

◆ els

std::vector<std::string> pseudo::els = {}

◆ etotps

double pseudo::etotps = 0.0

◆ has_so

bool pseudo::has_so = false

◆ jchi

std::vector<double> pseudo::jchi = {}

◆ jjj

std::vector<double> pseudo::jjj = {}

◆ kkbeta

int pseudo::kkbeta = 0

◆ lchi

std::vector<int> pseudo::lchi = {}

◆ lll

std::vector<int> pseudo::lll = {}

◆ lmax

int pseudo::lmax = 0

◆ mesh

int pseudo::mesh = 0

◆ msh

int pseudo::msh = 0

◆ nbeta

int pseudo::nbeta = 0

◆ nchi

int pseudo::nchi = 0

◆ nh

int pseudo::nh = 0

◆ nlcc

bool pseudo::nlcc = false

◆ nn

std::vector<int> pseudo::nn = {}

◆ nqlc

int pseudo::nqlc = 0

◆ nv

int pseudo::nv = 0

◆ oc

std::vector<double> pseudo::oc = {}

◆ pp_type

std::string pseudo::pp_type

◆ psd

std::string pseudo::psd

◆ qfuncl

ModuleBase::realArray pseudo::qfuncl

◆ qqq

ModuleBase::matrix pseudo::qqq

◆ r

std::vector<double> pseudo::r = {}

◆ rab

std::vector<double> pseudo::rab = {}

◆ rcut

double pseudo::rcut = 0.0

◆ rho_at

std::vector<double> pseudo::rho_at = {}

◆ rho_atc

std::vector<double> pseudo::rho_atc = {}

◆ tvanp

bool pseudo::tvanp = false

◆ vloc_at

std::vector<double> pseudo::vloc_at = {}

◆ xc_func

std::string pseudo::xc_func

◆ zv

double pseudo::zv = 0
The documentation for this class was generated from the following files:
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