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Atomic-orbital Based Ab-initio Computation at UStc
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Public Member Functions | Protected Attributes | List of all members
Center2_Orb::Orb22 Class Reference

#include <center2_orb-orb22.h>

Collaboration diagram for Center2_Orb::Orb22:

Public Member Functions

 Orb22 (const Numerical_Orbital_Lm &nA1_in, const Numerical_Orbital_Lm &nA2_in, const Numerical_Orbital_Lm &nB1_in, const Numerical_Orbital_Lm &nB2_in, const ModuleBase::Sph_Bessel_Recursive::D2 *psb, const ORB_gaunt_table &MGT_in)
 
void init_radial_table ()
 
void init_radial_table (const std::set< size_t > &radials)
 
double cal_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB1, const int &mB2) const
 
ModuleBase::Vector3< double > cal_grad_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB1, const int &mB2) const
 

Protected Attributes

const Numerical_Orbital_LmnA1
 
const Numerical_Orbital_LmnA2
 
const Numerical_Orbital_LmnB1
 
const Numerical_Orbital_LmnB2
 
const ModuleBase::Sph_Bessel_Recursive::D2psb_
 
const ORB_gaunt_tableMGT
 
std::map< int, Numerical_Orbital_LmnB
 
std::map< int, Center2_Orb::Orb21orb21s
 

Constructor & Destructor Documentation

◆ Orb22()

Center2_Orb::Orb22::Orb22 ( const Numerical_Orbital_Lm nA1_in,
const Numerical_Orbital_Lm nA2_in,
const Numerical_Orbital_Lm nB1_in,
const Numerical_Orbital_Lm nB2_in,
const ModuleBase::Sph_Bessel_Recursive::D2 psb,
const ORB_gaunt_table MGT_in 
)

Member Function Documentation

◆ cal_grad_overlap()

ModuleBase::Vector3< double > Center2_Orb::Orb22::cal_grad_overlap ( const ModuleBase::Vector3< double > &  RA,
const ModuleBase::Vector3< double > &  RB,
const int &  mA1,
const int &  mA2,
const int &  mB1,
const int &  mB2 
) const

◆ cal_overlap()

double Center2_Orb::Orb22::cal_overlap ( const ModuleBase::Vector3< double > &  RA,
const ModuleBase::Vector3< double > &  RB,
const int &  mA1,
const int &  mA2,
const int &  mB1,
const int &  mB2 
) const

◆ init_radial_table() [1/2]

void Center2_Orb::Orb22::init_radial_table ( )
Here is the call graph for this function:

◆ init_radial_table() [2/2]

void Center2_Orb::Orb22::init_radial_table ( const std::set< size_t > &  radials)
Here is the call graph for this function:

Member Data Documentation

◆ MGT

const ORB_gaunt_table& Center2_Orb::Orb22::MGT
protected

◆ nA1

const Numerical_Orbital_Lm& Center2_Orb::Orb22::nA1
protected

◆ nA2

const Numerical_Orbital_Lm& Center2_Orb::Orb22::nA2
protected

◆ nB

std::map<int, Numerical_Orbital_Lm> Center2_Orb::Orb22::nB
protected

◆ nB1

const Numerical_Orbital_Lm& Center2_Orb::Orb22::nB1
protected

◆ nB2

const Numerical_Orbital_Lm& Center2_Orb::Orb22::nB2
protected

◆ orb21s

std::map<int, Center2_Orb::Orb21> Center2_Orb::Orb22::orb21s
protected

◆ psb_

const ModuleBase::Sph_Bessel_Recursive::D2* Center2_Orb::Orb22::psb_
protected

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