#include <QCMndoParam.hpp>
Inheritance diagram for 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 QCMndoParam & | asBase (void) const |
const QCMndoParam * | getBase (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 |
QCFloat * | betaPtr |
QCFloat | D1 |
QCFloat | D2 |
QCFloat | dzetaP |
QCFloat | dzetaS |
QCFloat | elecEnergyOfAtom |
QCFloat ** | GPtr |
QCFloat | heatOfFormation |
QCFloat ** | HPtr |
QCFloat | ro0 |
QCFloat | ro1 |
QCFloat | ro2 |
QCFloat * | UPtr |
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 ¶m) |
class | QCManager |
class | QCMndoT |
class | QCReader |
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Definition at line 74 of file QCMndoParam.cpp. References betaPtr, GPtr, HPtr, NB_P_ORB, NB_S_ORB, and UPtr. |
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Definition at line 123 of file QCMndoParam.cpp. References betaPtr, GPtr, HPtr, NB_P_ORB, NB_S_ORB, and UPtr. |
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Reimplemented from QCParameter. Definition at line 146 of file QCMndoParam.hpp. |
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Definition at line 255 of file QCMndoParam.cpp. References GPtr, px_px, py_py, pz_pz, and s_s. Referenced by readSetOfParameters(). |
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Definition at line 283 of file QCMndoParam.cpp. References HPtr, px_px, py_py, pz_pz, QC_HALF, and s_s. Referenced by readSetOfParameters(). |
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Definition at line 69 of file QCMndoParam.hpp. References alpha. |
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Definition at line 101 of file QCMndoParam.hpp. |
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Definition at line 65 of file QCMndoParam.hpp. References betaPtr. |
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Definition at line 70 of file QCMndoParam.hpp. References D1. |
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Definition at line 71 of file QCMndoParam.hpp. References D2. |
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Definition at line 64 of file QCMndoParam.hpp. |
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Definition at line 63 of file QCMndoParam.hpp. References dzetaP. |
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Accessors Definition at line 62 of file QCMndoParam.hpp. References dzetaS. |
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Definition at line 76 of file QCMndoParam.hpp. References elecEnergyOfAtom. |
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Definition at line 67 of file QCMndoParam.hpp. References GPtr. |
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Definition at line 119 of file QCMndoParam.hpp. References FIRST_P_ORB_IND, and GPtr. |
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Definition at line 115 of file QCMndoParam.hpp. References FIRST_P_ORB_IND, and GPtr. |
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Definition at line 111 of file QCMndoParam.hpp. References FIRST_P_ORB_IND, GPtr, and S_ORB_IND. |
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Accessors Definition at line 107 of file QCMndoParam.hpp. |
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Definition at line 68 of file QCMndoParam.hpp. References HPtr. |
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Definition at line 75 of file QCMndoParam.hpp. References heatOfFormation. |
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Definition at line 123 of file QCMndoParam.hpp. References FIRST_P_ORB_IND, HPtr, and S_ORB_IND. |
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Private methods: Reimplemented in QCAm1Param, and QCPm3Param. Definition at line 152 of file QCMndoParam.hpp. References QCCommon::MndoParamStr. |
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Definition at line 80 of file QCMndoParam.hpp. References NB_S_ORB. |
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Definition at line 72 of file QCMndoParam.hpp. References ro0. |
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Definition at line 73 of file QCMndoParam.hpp. References ro1. |
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Definition at line 74 of file QCMndoParam.hpp. References ro2. |
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Definition at line 66 of file QCMndoParam.hpp. References UPtr. |
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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(). Here is the call graph for this function: ![]() |
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modifiers Definition at line 222 of file QCMndoParam.cpp. Referenced by readSetOfParameters(). |
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Definition at line 233 of file QCMndoParam.cpp. Referenced by readSetOfParameters(). |
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Definition at line 244 of file QCMndoParam.cpp. Referenced by readSetOfParameters(). |
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Definition at line 313 of file QCMndoParam.cpp. |
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Reimplemented in QCAm1Param, and QCPm3Param. Definition at line 52 of file QCMndoParam.hpp. |
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Definition at line 47 of file QCMndoParam.hpp. |
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Reimplemented in QCAm1Param, and QCPm3Param. Definition at line 49 of file QCMndoParam.hpp. |
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Definition at line 247 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 223 of file QCMndoParam.hpp. Referenced by getAlpha(), operator<<(), and readSetOfParameters(). |
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Definition at line 246 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 245 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 214 of file QCMndoParam.hpp. Referenced by getBeta(), operator<<(), QCMndoParam(), readSetOfParameters(), and ~QCMndoParam(). |
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Definition at line 199 of file QCMndoParam.hpp. Referenced by getD1(), operator<<(), and readSetOfParameters(). |
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Definition at line 200 of file QCMndoParam.hpp. Referenced by getD2(), operator<<(), and readSetOfParameters(). |
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Definition at line 253 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 254 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 244 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 243 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 219 of file QCMndoParam.hpp. Referenced by getDzetaP(), operator<<(), and readSetOfParameters(). |
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Definition at line 218 of file QCMndoParam.hpp. Referenced by getDzetaS(), operator<<(), and readSetOfParameters(). |
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Definition at line 227 of file QCMndoParam.hpp. Referenced by getElecEnergyOfAtom(), operator<<(), and readSetOfParameters(). |
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Definition at line 258 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 176 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 174 of file QCMndoParam.hpp. Referenced by getGp2(), getGpp(), getGsp(), getHsp(), operator<<(), and readSetOfParameters(). |
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Definition at line 251 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 250 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 249 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 248 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 191 of file QCMndoParam.hpp. Referenced by fillGPtr(), getG(), getGp2(), getGpp(), getGsp(), getGss(), operator<<(), QCMndoParam(), and ~QCMndoParam(). |
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Definition at line 252 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 259 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 231 of file QCMndoParam.hpp. Referenced by getHeatOfFormation(), operator<<(), and readSetOfParameters(). |
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Definition at line 195 of file QCMndoParam.hpp. Referenced by fillHPtr(), getH(), getHsp(), operator<<(), QCMndoParam(), and ~QCMndoParam(). |
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Definition at line 182 of file QCMndoParam.hpp. |
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Definition at line 180 of file QCMndoParam.hpp. Referenced by QCMndoParam(), and ~QCMndoParam(). |
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Definition at line 178 of file QCMndoParam.hpp. Referenced by getNbSOrb(), QCMndoParam(), and ~QCMndoParam(). |
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Definition at line 255 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 256 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 257 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 204 of file QCMndoParam.hpp. Referenced by getRo0(), operator<<(), and setRo0(). |
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Definition at line 205 of file QCMndoParam.hpp. Referenced by getRo1(), operator<<(), and setRo1(). |
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Definition at line 206 of file QCMndoParam.hpp. Referenced by getRo2(), operator<<(), and setRo2(). |
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Literals Definition at line 172 of file QCMndoParam.hpp. Referenced by getGsp(), getGss(), getHsp(), operator<<(), and readSetOfParameters(). |
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Definition at line 242 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Literals Definition at line 241 of file QCMndoParam.hpp. Referenced by readSetOfParameters(). |
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Definition at line 210 of file QCMndoParam.hpp. Referenced by getU(), operator<<(), QCMndoParam(), readSetOfParameters(), and ~QCMndoParam(). |