QMCPACK
Public Member Functions | Protected Attributes | List of all members
NLPPClass Class Reference
+ Inheritance diagram for NLPPClass:
+ Collaboration diagram for NLPPClass:

Public Member Functions

bool IsNonlocal () override
 
int LocalChannel ()
 
int NumChannels ()
 
CubicSplineCommon & GetLocalSpline ()
 
double GetValenceCharge ()
 
double GetChi_r (int l, double r)
 
double GetZeta_r (int l, double r)
 
double GetChi_q (int l, double q)
 
double GetZeta_q (int l, double q)
 
double GetE_KB (int l)
 
double GetR0 (int l)
 
double Getrc (int l)
 
double GetDeltaV (int l, double r)
 
double V (int l, double r) override
 
double dVdr (int l, double r) override
 
double d2Vdr2 (int l, double r) override
 
double V (double r) override
 
double dVdr (double r) override
 
double d2Vdr2 (double r) override
 
void Write (IOSectionClass &out) override
 
void Read (IOSectionClass &in) override
 
void SetupProjectors (double G_max, double G_FFT)
 
- Public Member Functions inherited from Potential
virtual ~Potential ()=default
 
virtual bool IsPH ()
 
virtual bool NeedsRel ()
 
virtual double GetCoreRadius ()
 
virtual double A (double r)
 
virtual double B (double r)
 
virtual double dAdr (double r)
 
virtual double d2Adr2 (double r)
 
virtual double X_k (double rcut, double k)
 

Protected Attributes

int lLocal
 
std::vector< ChannelPotential > Vl
 
double Zion
 
int AtomicNumber
 
std::string Symbol
 
std::shared_ptr< Grid > PotentialGrid
 

Detailed Description

Definition at line 70 of file NLPP.h.

Member Function Documentation

◆ d2Vdr2() [1/2]

double d2Vdr2 ( int  l,
double  r 
)
overridevirtual

Reimplemented from Potential.

◆ d2Vdr2() [2/2]

double d2Vdr2 ( double  r)
overridevirtual

Implements Potential.

◆ dVdr() [1/2]

double dVdr ( int  l,
double  r 
)
overridevirtual

Reimplemented from Potential.

◆ dVdr() [2/2]

double dVdr ( double  r)
overridevirtual

Implements Potential.

◆ GetChi_q()

double GetChi_q ( int  l,
double  q 
)
inline

Definition at line 93 of file NLPP.h.

93 { return Vl[l].chi_q(q); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetChi_r()

double GetChi_r ( int  l,
double  r 
)
inline

Definition at line 91 of file NLPP.h.

91 { return Vl[l].chi_r(r); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetDeltaV()

double GetDeltaV ( int  l,
double  r 
)
inline

Definition at line 100 of file NLPP.h.

100 { return Vl[l].DeltaV(r); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetE_KB()

double GetE_KB ( int  l)
inline

Definition at line 97 of file NLPP.h.

97 { return Vl[l].E_KB; }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetLocalSpline()

CubicSplineCommon& GetLocalSpline ( )
inline

Definition at line 87 of file NLPP.h.

87 { return Vl[lLocal].V; }
NLPPClass::lLocal
int lLocal
Definition: NLPP.h:73
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetR0()

double GetR0 ( int  l)
inline

Definition at line 98 of file NLPP.h.

98 { return Vl[l].R0; }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ Getrc()

double Getrc ( int  l)
inline

Definition at line 99 of file NLPP.h.

99 { return Vl[l].rc; }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetValenceCharge()

double GetValenceCharge ( )
inline

Definition at line 88 of file NLPP.h.

88 { return Zion; }
NLPPClass::Zion
double Zion
Definition: NLPP.h:77

◆ GetZeta_q()

double GetZeta_q ( int  l,
double  q 
)
inline

Definition at line 94 of file NLPP.h.

94 { return Vl[l].zeta_q(q); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ GetZeta_r()

double GetZeta_r ( int  l,
double  r 
)
inline

Definition at line 92 of file NLPP.h.

92 { return Vl[l].zeta_r(r); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ IsNonlocal()

bool IsNonlocal ( )
overridevirtual

Reimplemented from Potential.

◆ LocalChannel()

int LocalChannel ( )
inline

Definition at line 85 of file NLPP.h.

85 { return lLocal; }
NLPPClass::lLocal
int lLocal
Definition: NLPP.h:73

◆ NumChannels()

int NumChannels ( )
inline

Definition at line 86 of file NLPP.h.

86 { return Vl.size(); }
NLPPClass::Vl
std::vector< ChannelPotential > Vl
Definition: NLPP.h:74

◆ Read()

void Read ( IOSectionClass &  in)
overridevirtual

Implements Potential.

◆ SetupProjectors()

void SetupProjectors ( double  G_max,
double  G_FFT 
)

◆ V() [1/2]

double V ( int  l,
double  r 
)
overridevirtual

Reimplemented from Potential.

◆ V() [2/2]

double V ( double  r)
overridevirtual

Implements Potential.

◆ Write()

void Write ( IOSectionClass &  out)
overridevirtual

Implements Potential.

Member Data Documentation

◆ AtomicNumber

int AtomicNumber
protected

Definition at line 78 of file NLPP.h.

◆ lLocal

int lLocal
protected

Definition at line 73 of file NLPP.h.

◆ PotentialGrid

std::shared_ptr<Grid> PotentialGrid
protected

Definition at line 80 of file NLPP.h.

◆ Symbol

std::string Symbol
protected

Definition at line 79 of file NLPP.h.

◆ Vl

std::vector<ChannelPotential> Vl
protected

Definition at line 74 of file NLPP.h.

◆ Zion

double Zion
protected

Definition at line 77 of file NLPP.h.

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