QCMndoParam Class Reference

#include <QCMndoParam.hpp>

Inheritance diagram for QCMndoParam:

Inheritance graph
[legend]
List of all members.

Detailed Description

class QCMndoParam

Definition at line 42 of file QCMndoParam.hpp.

Public Member Functions

QCFloat getAlpha (void) const
QCFloat getBeta (int i) const
QCFloat getD1 (void) const
QCFloat getD2 (void) const
QCFloat getDzetaD (void) const
QCFloat getDzetaP (void) const
QCFloat getDzetaS (void) const
QCFloat getElecEnergyOfAtom (void) const
QCFloat getG (int i, int j) const
QCFloat getH (int i, int j) const
QCFloat getHeatOfFormation (void) const
QCFloat getRo0 (void) const
QCFloat getRo1 (void) const
QCFloat getRo2 (void) const
QCFloat getU (int i) const

Static Public Member Functions

static int getNbSOrb (void)

Static Public Attributes

static const int FIRST_D_ORB_IND = 4
static const int FIRST_P_ORB_IND = 1
static const int NB_D_ORB = 5
static const int NB_P_ORB = 3
static const int NB_S_ORB = 1
static const int S_ORB_IND = 0

Protected Member Functions

const QCMndoParamasBase (void) const
const QCMndoParamgetBase (void)
QCFloat getGp2 (void) const
QCFloat getGpp (void) const
QCFloat getGsp (void) const
QCFloat getGss (void) const
QCFloat getHsp (void) const
 QCMndoParam (void)
void readSetOfParameters (QCReader *reader)
void setRo0 (const QCFloat &extVal)
void setRo1 (const QCFloat &extVal)
void setRo2 (const QCFloat &extVal)
virtual ~QCMndoParam (void)

Protected Attributes

QCFloat alpha
QCFloatbetaPtr
QCFloat D1
QCFloat D2
QCFloat dzetaP
QCFloat dzetaS
QCFloat elecEnergyOfAtom
QCFloat ** GPtr
QCFloat heatOfFormation
QCFloat ** HPtr
QCFloat ro0
QCFloat ro1
QCFloat ro2
QCFloatUPtr

Private Member Functions

void fillGPtr (const QCFloat &Gss, const QCFloat &Gsp, const QCFloat &Gpp, const QCFloat &Gp2)
void fillHPtr (const QCFloat &Gss, const QCFloat &Gpp, const QCFloat &Gp2, const QCFloat &Hsp)

Static Private Member Functions

static const string & getName (void)

Static Private Attributes

static const string ALPHA
static const string BETA_P
static const string BETA_S
static const string D_1
static const string D_2
static const string DZETA_P
static const string DZETA_S
static const string ELECTRONIC_ENERGY
static const string G_P2
static const string G_PP
static const string G_SP
static const string G_SS
static const string H_SP
static const string HEAT_OF_FORMATION
static const string R_O0
static const string R_O1
static const string R_O2
static const string U_P
static const string U_S

Friends

ostream & operator<< (ostream &out, const QCMndoParam &param)
class QCManager
class QCMndoT
class QCReader


Constructor & Destructor Documentation

QCMndoParam::QCMndoParam void   )  [protected]
 

Definition at line 74 of file QCMndoParam.cpp.

References betaPtr, GPtr, HPtr, NB_P_ORB, NB_S_ORB, and UPtr.

QCMndoParam::~QCMndoParam void   )  [protected, virtual]
 

Definition at line 123 of file QCMndoParam.cpp.

References betaPtr, GPtr, HPtr, NB_P_ORB, NB_S_ORB, and UPtr.


Member Function Documentation

const QCMndoParam& QCMndoParam::asBase void   )  const [inline, protected]
 

Reimplemented from QCParameter.

Definition at line 146 of file QCMndoParam.hpp.

void QCMndoParam::fillGPtr const QCFloat Gss,
const QCFloat Gsp,
const QCFloat Gpp,
const QCFloat Gp2
[private]
 

Definition at line 255 of file QCMndoParam.cpp.

References GPtr, px_px, py_py, pz_pz, and s_s.

Referenced by readSetOfParameters().

void QCMndoParam::fillHPtr const QCFloat Gss,
const QCFloat Gpp,
const QCFloat Gp2,
const QCFloat Hsp
[private]
 

Definition at line 283 of file QCMndoParam.cpp.

References HPtr, px_px, py_py, pz_pz, QC_HALF, and s_s.

Referenced by readSetOfParameters().

QCFloat QCMndoParam::getAlpha void   )  const [inline]
 

Definition at line 69 of file QCMndoParam.hpp.

References alpha.

const QCMndoParam* QCMndoParam::getBase void   )  [inline, protected]
 

Definition at line 101 of file QCMndoParam.hpp.

QCFloat QCMndoParam::getBeta int  i  )  const [inline]
 

Definition at line 65 of file QCMndoParam.hpp.

References betaPtr.

QCFloat QCMndoParam::getD1 void   )  const [inline]
 

Definition at line 70 of file QCMndoParam.hpp.

References D1.

QCFloat QCMndoParam::getD2 void   )  const [inline]
 

Definition at line 71 of file QCMndoParam.hpp.

References D2.

QCFloat QCMndoParam::getDzetaD void   )  const [inline]
 

Definition at line 64 of file QCMndoParam.hpp.

QCFloat QCMndoParam::getDzetaP void   )  const [inline]
 

Definition at line 63 of file QCMndoParam.hpp.

References dzetaP.

QCFloat QCMndoParam::getDzetaS void   )  const [inline]
 

Accessors

Definition at line 62 of file QCMndoParam.hpp.

References dzetaS.

QCFloat QCMndoParam::getElecEnergyOfAtom void   )  const [inline]
 

Definition at line 76 of file QCMndoParam.hpp.

References elecEnergyOfAtom.

QCFloat QCMndoParam::getG int  i,
int  j
const [inline]
 

Definition at line 67 of file QCMndoParam.hpp.

References GPtr.

QCFloat QCMndoParam::getGp2 void   )  const [inline, protected]
 

Definition at line 119 of file QCMndoParam.hpp.

References FIRST_P_ORB_IND, and GPtr.

QCFloat QCMndoParam::getGpp void   )  const [inline, protected]
 

Definition at line 115 of file QCMndoParam.hpp.

References FIRST_P_ORB_IND, and GPtr.

QCFloat QCMndoParam::getGsp void   )  const [inline, protected]
 

Definition at line 111 of file QCMndoParam.hpp.

References FIRST_P_ORB_IND, GPtr, and S_ORB_IND.

QCFloat QCMndoParam::getGss void   )  const [inline, protected]
 

Accessors

Definition at line 107 of file QCMndoParam.hpp.

References GPtr, and S_ORB_IND.

QCFloat QCMndoParam::getH int  i,
int  j
const [inline]
 

Definition at line 68 of file QCMndoParam.hpp.

References HPtr.

QCFloat QCMndoParam::getHeatOfFormation void   )  const [inline]
 

Definition at line 75 of file QCMndoParam.hpp.

References heatOfFormation.

QCFloat QCMndoParam::getHsp void   )  const [inline, protected]
 

Definition at line 123 of file QCMndoParam.hpp.

References FIRST_P_ORB_IND, HPtr, and S_ORB_IND.

static const string& QCMndoParam::getName void   )  [inline, static, private]
 

Private methods:

Reimplemented in QCAm1Param, and QCPm3Param.

Definition at line 152 of file QCMndoParam.hpp.

References QCCommon::MndoParamStr.

static int QCMndoParam::getNbSOrb void   )  [inline, static]
 

Definition at line 80 of file QCMndoParam.hpp.

References NB_S_ORB.

QCFloat QCMndoParam::getRo0 void   )  const [inline]
 

Definition at line 72 of file QCMndoParam.hpp.

References ro0.

QCFloat QCMndoParam::getRo1 void   )  const [inline]
 

Definition at line 73 of file QCMndoParam.hpp.

References ro1.

QCFloat QCMndoParam::getRo2 void   )  const [inline]
 

Definition at line 74 of file QCMndoParam.hpp.

References ro2.

QCFloat QCMndoParam::getU int  i  )  const [inline]
 

Definition at line 66 of file QCMndoParam.hpp.

References UPtr.

void QCMndoParam::readSetOfParameters QCReader reader  )  [protected]
 

Read params using a reader object

Reimplemented from QCParameter.

Reimplemented in QCAm1Param, and QCPm3Param.

Definition at line 166 of file QCMndoParam.cpp.

References alpha, ALPHA, BETA_P, BETA_S, betaPtr, D1, D2, D_1, D_2, DZETA_P, DZETA_S, dzetaP, dzetaS, elecEnergyOfAtom, ELECTRONIC_ENERGY, fillGPtr(), fillHPtr(), FIRST_D_ORB_IND, FIRST_P_ORB_IND, G_P2, G_PP, G_SP, G_SS, H_SP, HEAT_OF_FORMATION, heatOfFormation, R_O0, R_O1, R_O2, QCReader::readLiteralAndVal(), QCParameter::readSetOfParameters(), S_ORB_IND, setRo0(), setRo1(), setRo2(), U_P, U_S, and UPtr.

Referenced by QCPm3Param::readSetOfParameters(), and QCAm1Param::readSetOfParameters().

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void QCMndoParam::setRo0 const QCFloat extVal  )  [protected]
 

modifiers

Definition at line 222 of file QCMndoParam.cpp.

References QC_HALF, and ro0.

Referenced by readSetOfParameters().

void QCMndoParam::setRo1 const QCFloat extVal  )  [protected]
 

Definition at line 233 of file QCMndoParam.cpp.

References QC_HALF, and ro1.

Referenced by readSetOfParameters().

void QCMndoParam::setRo2 const QCFloat extVal  )  [protected]
 

Definition at line 244 of file QCMndoParam.cpp.

References QC_HALF, and ro2.

Referenced by readSetOfParameters().


Friends And Related Function Documentation

ostream& operator<< ostream &  out,
const QCMndoParam param
[friend]
 

Definition at line 313 of file QCMndoParam.cpp.

friend class QCManager [friend]
 

Reimplemented in QCAm1Param, and QCPm3Param.

Definition at line 52 of file QCMndoParam.hpp.

friend class QCMndoT [friend]
 

Definition at line 47 of file QCMndoParam.hpp.

friend class QCReader [friend]
 

Reimplemented in QCAm1Param, and QCPm3Param.

Definition at line 49 of file QCMndoParam.hpp.


Member Data Documentation

const string QCMndoParam::ALPHA [static, private]
 

Definition at line 247 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat QCMndoParam::alpha [protected]
 

Definition at line 223 of file QCMndoParam.hpp.

Referenced by getAlpha(), operator<<(), and readSetOfParameters().

const string QCMndoParam::BETA_P [static, private]
 

Definition at line 246 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::BETA_S [static, private]
 

Definition at line 245 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat* QCMndoParam::betaPtr [protected]
 

Definition at line 214 of file QCMndoParam.hpp.

Referenced by getBeta(), operator<<(), QCMndoParam(), readSetOfParameters(), and ~QCMndoParam().

QCFloat QCMndoParam::D1 [protected]
 

Definition at line 199 of file QCMndoParam.hpp.

Referenced by getD1(), operator<<(), and readSetOfParameters().

QCFloat QCMndoParam::D2 [protected]
 

Definition at line 200 of file QCMndoParam.hpp.

Referenced by getD2(), operator<<(), and readSetOfParameters().

const string QCMndoParam::D_1 [static, private]
 

Definition at line 253 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::D_2 [static, private]
 

Definition at line 254 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::DZETA_P [static, private]
 

Definition at line 244 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::DZETA_S [static, private]
 

Definition at line 243 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat QCMndoParam::dzetaP [protected]
 

Definition at line 219 of file QCMndoParam.hpp.

Referenced by getDzetaP(), operator<<(), and readSetOfParameters().

QCFloat QCMndoParam::dzetaS [protected]
 

Definition at line 218 of file QCMndoParam.hpp.

Referenced by getDzetaS(), operator<<(), and readSetOfParameters().

QCFloat QCMndoParam::elecEnergyOfAtom [protected]
 

Definition at line 227 of file QCMndoParam.hpp.

Referenced by getElecEnergyOfAtom(), operator<<(), and readSetOfParameters().

const string QCMndoParam::ELECTRONIC_ENERGY [static, private]
 

Definition at line 258 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const int QCMndoParam::FIRST_D_ORB_IND = 4 [static]
 

Definition at line 176 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const int QCMndoParam::FIRST_P_ORB_IND = 1 [static]
 

Definition at line 174 of file QCMndoParam.hpp.

Referenced by getGp2(), getGpp(), getGsp(), getHsp(), operator<<(), and readSetOfParameters().

const string QCMndoParam::G_P2 [static, private]
 

Definition at line 251 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::G_PP [static, private]
 

Definition at line 250 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::G_SP [static, private]
 

Definition at line 249 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::G_SS [static, private]
 

Definition at line 248 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat** QCMndoParam::GPtr [protected]
 

Definition at line 191 of file QCMndoParam.hpp.

Referenced by fillGPtr(), getG(), getGp2(), getGpp(), getGsp(), getGss(), operator<<(), QCMndoParam(), and ~QCMndoParam().

const string QCMndoParam::H_SP [static, private]
 

Definition at line 252 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::HEAT_OF_FORMATION [static, private]
 

Definition at line 259 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat QCMndoParam::heatOfFormation [protected]
 

Definition at line 231 of file QCMndoParam.hpp.

Referenced by getHeatOfFormation(), operator<<(), and readSetOfParameters().

QCFloat** QCMndoParam::HPtr [protected]
 

Definition at line 195 of file QCMndoParam.hpp.

Referenced by fillHPtr(), getH(), getHsp(), operator<<(), QCMndoParam(), and ~QCMndoParam().

const int QCMndoParam::NB_D_ORB = 5 [static]
 

Definition at line 182 of file QCMndoParam.hpp.

const int QCMndoParam::NB_P_ORB = 3 [static]
 

Definition at line 180 of file QCMndoParam.hpp.

Referenced by QCMndoParam(), and ~QCMndoParam().

const int QCMndoParam::NB_S_ORB = 1 [static]
 

Definition at line 178 of file QCMndoParam.hpp.

Referenced by getNbSOrb(), QCMndoParam(), and ~QCMndoParam().

const string QCMndoParam::R_O0 [static, private]
 

Definition at line 255 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::R_O1 [static, private]
 

Definition at line 256 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::R_O2 [static, private]
 

Definition at line 257 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat QCMndoParam::ro0 [protected]
 

Definition at line 204 of file QCMndoParam.hpp.

Referenced by getRo0(), operator<<(), and setRo0().

QCFloat QCMndoParam::ro1 [protected]
 

Definition at line 205 of file QCMndoParam.hpp.

Referenced by getRo1(), operator<<(), and setRo1().

QCFloat QCMndoParam::ro2 [protected]
 

Definition at line 206 of file QCMndoParam.hpp.

Referenced by getRo2(), operator<<(), and setRo2().

const int QCMndoParam::S_ORB_IND = 0 [static]
 

Literals

Definition at line 172 of file QCMndoParam.hpp.

Referenced by getGsp(), getGss(), getHsp(), operator<<(), and readSetOfParameters().

const string QCMndoParam::U_P [static, private]
 

Definition at line 242 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

const string QCMndoParam::U_S [static, private]
 

Literals

Definition at line 241 of file QCMndoParam.hpp.

Referenced by readSetOfParameters().

QCFloat* QCMndoParam::UPtr [protected]
 

Definition at line 210 of file QCMndoParam.hpp.

Referenced by getU(), operator<<(), QCMndoParam(), readSetOfParameters(), and ~QCMndoParam().


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