#include <QCPm3Param.hpp>
Inheritance diagram for QCPm3Param:
class : QCPm3Param
Here, one can find the specialized parameters belonging to the PM3
quantum model.
Definition at line 44 of file QCPm3Param.hpp.
Protected Member Functions | |
QCFloat | getARepDevel (const int i) const |
QCFloat | getBRepDevel (const int i) const |
QCFloat | getCRepDevel (const int i) const |
QCPm3Param (void) | |
void | readSetOfParameters (QCReader *reader) |
virtual | ~QCPm3Param (void) |
Protected Attributes | |
QCFloat | aRepDevel [NB_TERM_REP_DEVEL] |
QCFloat | bRepDevel [NB_TERM_REP_DEVEL] |
QCFloat | cRepDevel [NB_TERM_REP_DEVEL] |
Static Protected Attributes | |
static const int | NB_TERM_REP_DEVEL = 2 |
Static Private Member Functions | |
static const string & | getName (void) |
Static Private Attributes | |
static const string | A_GAUS1 |
static const string | A_GAUS2 |
static const string | B_GAUS1 |
static const string | B_GAUS2 |
static const string | C_GAUS1 |
static const string | C_GAUS2 |
Friends | |
ostream & | operator<< (ostream &out, const QCPm3Param ¶m) |
class | QCManager |
class | QCPm3T |
class | QCReader |
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Definition at line 42 of file QCPm3Param.cpp. References aRepDevel, bRepDevel, cRepDevel, and NB_TERM_REP_DEVEL. |
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Definition at line 82 of file QCPm3Param.hpp. |
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Definition at line 88 of file QCPm3Param.hpp. References aRepDevel. |
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Definition at line 89 of file QCPm3Param.hpp. References bRepDevel. |
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Definition at line 90 of file QCPm3Param.hpp. References cRepDevel. |
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Private methods: Reimplemented from QCMndoParam. Definition at line 105 of file QCPm3Param.hpp. References QCCommon::Pm3ParamStr. |
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Read params using a reader object Reimplemented from QCMndoParam. Definition at line 56 of file QCPm3Param.cpp. References A_GAUS1, A_GAUS2, aRepDevel, B_GAUS1, B_GAUS2, bRepDevel, C_GAUS1, C_GAUS2, cRepDevel, QCReader::readLiteralAndVal(), and QCMndoParam::readSetOfParameters(). Here is the call graph for this function: ![]() |
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Definition at line 74 of file QCPm3Param.cpp. |
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Reimplemented from QCMndoParam. Definition at line 59 of file QCPm3Param.hpp. |
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The class QCPm3 and QCPm3T are friends of this one. Definition at line 54 of file QCPm3Param.hpp. |
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Reimplemented from QCMndoParam. Definition at line 56 of file QCPm3Param.hpp. |
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Literals Definition at line 135 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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Definition at line 136 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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The core-core repulsion is the sum of NbTermRepDevel terms of the form Definition at line 126 of file QCPm3Param.hpp. Referenced by getARepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters(). |
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Definition at line 137 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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Definition at line 138 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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Definition at line 127 of file QCPm3Param.hpp. Referenced by getBRepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters(). |
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Definition at line 139 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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Definition at line 140 of file QCPm3Param.hpp. Referenced by readSetOfParameters(). |
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Definition at line 128 of file QCPm3Param.hpp. Referenced by getCRepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters(). |
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Number maximum of terms in the additive expression of the core-core repulsion Definition at line 118 of file QCPm3Param.hpp. Referenced by QCPm3Param(). |