PseudoClass Class Reference

Inheritance diagram for PseudoClass:

Collaboration diagram for PseudoClass:

Public Member Functions
int	GetNumChannels ()
bool	HaveProjectors ()
bool	ReadBFD_PP (std::string fileName)
bool	ReadCASINO_PP (std::string fileName)
bool	ReadCASINO_WF (std::string fileName, int l)
bool	ReadFHI_PP (std::string fileName)
bool	ReadGAMESS_PP (std::string fileName)
bool	ReadUPF_PP (std::string fileName)
void	WriteXML (std::string fileName)
void	WriteABINIT (std::string fileName="")
void	WriteUPF (std::string fileName)
void	WriteASCII ()
void	WriteFHI (std::string filename)
void	WriteFPMD (std::string filename)
void	WriteCASINO (std::string filename)
void	WriteHDF5 (std::string filename)
void	CalcProjector (std::string refstate, int lchannel)
double	V (double r) override
double	V (int l, double r) override
double	dVdr (double r) override
double	dVdr (int l, double r) override
double	d2Vdr2 (double r) override
double	d2Vdr2 (int l, double r) override
void	Write (IOSectionClass &out) override
void	Read (IOSectionClass &in) override
void	SetDensityMix (double mix)
void	SetLocalChannel (int local)
	PseudoClass ()

Public Attributes
bool	WriteLogGrid

Private Member Functions
void	SetupMaps ()
void	Write4Block (FILE *fout, std::vector< double > &data, int indent=2)
bool	GetNextState (std::string &state, int &n, int &l, double &occ)
Private Member Functions inherited from Potential
virtual	~Potential ()=default
virtual bool	IsPH ()
virtual bool	IsNonlocal ()
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)

Private Attributes
std::map< std::string, double >	UnitToHartreeMap
std::map< std::string, double >	UnitToBohrMap
std::map< XCType, std::string >	XCMap
std::map< std::string, XCType >	XCRevMap
std::map< int, std::string >	ChannelMap
std::map< std::string, int >	ChannelRevMap
std::map< int, std::string >	ZToSymbolMap
std::map< int, double >	ZToMassMap
std::map< std::string, int >	SymbolToZMap
std::vector< ChannelPotentialClass >	ChannelPotentials
CubSpline	RhoAtom
int	AtomicNumber
double	PseudoCharge
double	TotalEnergy
std::string	EnergyUnit
std::string	LengthUnit
SimpleGrid	PotentialGrid
XCType	XC
bool	Relativistic
int	LocalChannel
const double	grid_delta
double	DensityMix

Detailed Description

Definition at line 80 of file NLPPClass.h.

Constructor & Destructor Documentation

PseudoClass()

PseudoClass ( )

inline

Definition at line 143 of file NLPPClass.h.

References SetupMaps().

      : XC(XC_NONE), Relativistic(false), LocalChannel(-1), grid_delta(0.001), DensityMix(0.75), WriteLogGrid(false)
  {
    SetupMaps();
  }

Member Function Documentation

CalcProjector()

void CalcProjector	(	std::string	refstate,
		int	lchannel
	)

d2Vdr2() [1/2]

double d2Vdr2 ( double  r )

overridevirtual

Implements Potential.

d2Vdr2() [2/2]

double d2Vdr2 ( int  l, double  r  )

overridevirtual

Reimplemented from Potential.

dVdr() [1/2]

double dVdr ( double  r )

overridevirtual

Implements Potential.

dVdr() [2/2]

double dVdr ( int  l, double  r  )

overridevirtual

Reimplemented from Potential.

GetNextState()

bool GetNextState ( std::string &  state, int &  n, int &  l, double &  occ  )

private

GetNumChannels()

int GetNumChannels

(

)

HaveProjectors()

bool HaveProjectors

(

)

Read()

void Read ( IOSectionClass &  in )

overridevirtual

Implements Potential.

ReadBFD_PP()

bool ReadBFD_PP

(

std::string

fileName

)

ReadCASINO_PP()

bool ReadCASINO_PP

(

std::string

fileName

)

ReadCASINO_WF()

bool ReadCASINO_WF	(	std::string	fileName,
		int	l
	)

ReadFHI_PP()

bool ReadFHI_PP

(

std::string

fileName

)

ReadGAMESS_PP()

bool ReadGAMESS_PP

(

std::string

fileName

)

ReadUPF_PP()

bool ReadUPF_PP

(

std::string

fileName

)

SetDensityMix()

void SetDensityMix ( double  mix )

inline

Definition at line 139 of file NLPPClass.h.

References DensityMix.

{ DensityMix = mix; }

SetLocalChannel()

void SetLocalChannel ( int  local )

inline

Definition at line 141 of file NLPPClass.h.

References LocalChannel.

{ LocalChannel = local; }

SetupMaps()

void SetupMaps ( )

private

Referenced by PseudoClass().

V() [1/2]

double V ( double  r )

overridevirtual

Implements Potential.

V() [2/2]

double V ( int  l, double  r  )

overridevirtual

Reimplemented from Potential.

Write()

void Write ( IOSectionClass &  out )

overridevirtual

Implements Potential.

Write4Block()

void Write4Block ( FILE *  fout, std::vector< double > &  data, int  indent = 2  )

private

WriteABINIT()

void WriteABINIT

(

std::string

fileName = ""

)

WriteASCII()

void WriteASCII

(

)

WriteCASINO()

void WriteCASINO

(

std::string

filename

)

WriteFHI()

void WriteFHI

(

std::string

filename

)

WriteFPMD()

void WriteFPMD

(

std::string

filename

)

WriteHDF5()

void WriteHDF5

(

std::string

filename

)

WriteUPF()

void WriteUPF

(

std::string

fileName

)

WriteXML()

void WriteXML

(

std::string

fileName

)

Member Data Documentation

AtomicNumber

int AtomicNumber

private

Definition at line 96 of file NLPPClass.h.

ChannelMap

std::map<int, std::string> ChannelMap

private

Definition at line 87 of file NLPPClass.h.

ChannelPotentials

std::vector<ChannelPotentialClass> ChannelPotentials

private

Definition at line 94 of file NLPPClass.h.

ChannelRevMap

std::map<std::string, int> ChannelRevMap

private

Definition at line 88 of file NLPPClass.h.

DensityMix

double DensityMix

private

Definition at line 108 of file NLPPClass.h.

Referenced by SetDensityMix().

EnergyUnit

std::string EnergyUnit

private

Definition at line 98 of file NLPPClass.h.

grid_delta

const double grid_delta

private

Definition at line 107 of file NLPPClass.h.

LengthUnit

std::string LengthUnit

private

Definition at line 98 of file NLPPClass.h.

LocalChannel

int LocalChannel

private

Definition at line 103 of file NLPPClass.h.

Referenced by SetLocalChannel().

PotentialGrid

SimpleGrid PotentialGrid

private

Definition at line 100 of file NLPPClass.h.

PseudoCharge

double PseudoCharge

private

Definition at line 97 of file NLPPClass.h.

Relativistic

bool Relativistic

private

Definition at line 102 of file NLPPClass.h.

RhoAtom

CubSpline RhoAtom

private

Definition at line 95 of file NLPPClass.h.

SymbolToZMap

std::map<std::string, int> SymbolToZMap

private

Definition at line 91 of file NLPPClass.h.

TotalEnergy

double TotalEnergy

private

Definition at line 97 of file NLPPClass.h.

UnitToBohrMap

std::map<std::string, double> UnitToBohrMap

private

Definition at line 84 of file NLPPClass.h.

UnitToHartreeMap

std::map<std::string, double> UnitToHartreeMap

private

Definition at line 83 of file NLPPClass.h.

WriteLogGrid

bool WriteLogGrid

Definition at line 111 of file NLPPClass.h.

XC

XCType XC

private

Definition at line 101 of file NLPPClass.h.

XCMap

std::map<XCType, std::string> XCMap

private

Definition at line 85 of file NLPPClass.h.

XCRevMap

std::map<std::string, XCType> XCRevMap

private

Definition at line 86 of file NLPPClass.h.

ZToMassMap

std::map<int, double> ZToMassMap

private

Definition at line 90 of file NLPPClass.h.

ZToSymbolMap

std::map<int, std::string> ZToSymbolMap

private

Definition at line 89 of file NLPPClass.h.

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/ppconvert/src/NLPPClass.h