QCSubDomain.hpp File Reference

#include <fstream>
#include <vector>
#include "QCCommon.hpp"
#include "QCGeneralData.hpp"
#include "QCSystem.hpp"
#include "QCModelMatrices.hpp"
#include "QCEnergies.hpp"
#include "QCPartSubDomain.hpp"

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Classes

class  QCSubDomain
 A sub system of the molecule in the Divide and Conquer method. More...

Defines

#define ATOM_OFFSET   2
#define DOM_ID_IDX   1
#define IND_MAP_CELL   3
#define IND_MAP_HEAD   7
#define LOCAL_IND_IDX   0
#define NB_AO_SHELL1_IDX   5
#define NB_AO_SHELL2_IDX   6
#define NB_ATOM_IDX   0
#define NB_ATOM_SHELL1_IDX   2
#define NB_ATOM_SHELL2_IDX   3
#define NB_OVRLP_IDX   0
#define NB_SHARED_AO_IDX   4
#define NB_SHARED_ATOM_IDX   1
#define OVRLP_MAP_DECL   1
#define OVRLP_MAP_HEAD   1
#define REMOTE_IND_IDX   1
#define REMOTE_ZONE_IDX   2
#define SBD_ID_IDX   0

Functions

ostream & operator<< (ostream &out, const QCSubDomain &domain)


Define Documentation

#define ATOM_OFFSET   2
 

Internal define

Definition at line 38 of file QCSubDomain.hpp.

Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom().

#define DOM_ID_IDX   1
 

Definition at line 39 of file QCSubDomain.hpp.

Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom().

#define IND_MAP_CELL   3
 

Definition at line 55 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::allocStructures(), QCSubDomain::containsNonShell2(), QCSubDomain::fillWeight(), QCSubDomain::getIndLocalIdx(), QCSubDomain::getIndRemoteIdx(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::sort(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew().

#define IND_MAP_HEAD   7
 

Definition at line 54 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::allocStructures(), QCSubDomain::containsNonShell2(), QCSubDomain::fillWeight(), QCSubDomain::getIndLocalIdx(), QCSubDomain::getIndRemoteIdx(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::sort(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew().

#define LOCAL_IND_IDX   0
 

Definition at line 67 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::containsNonShell2(), QCSubDomain::fillWeight(), QCSubDomain::getIndLocalIdx(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::swap(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew().

#define NB_AO_SHELL1_IDX   5
 

Definition at line 64 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure().

#define NB_AO_SHELL2_IDX   6
 

Definition at line 65 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure().

#define NB_ATOM_IDX   0
 

Definition at line 40 of file QCSubDomain.hpp.

Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom().

#define NB_ATOM_SHELL1_IDX   2
 

Definition at line 61 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew().

#define NB_ATOM_SHELL2_IDX   3
 

Definition at line 62 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew().

#define NB_OVRLP_IDX   0
 

Definition at line 50 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::getNbOverlpSD(), operator<<(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), QCSubDomain::writeInFileNew(), and QCSubDomain::writeSubDomainHeader().

#define NB_SHARED_AO_IDX   4
 

Definition at line 63 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure().

#define NB_SHARED_ATOM_IDX   1
 

Definition at line 60 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::allocStructures(), QCSubDomain::containsNonShell2(), QCSubDomain::fillWeight(), QCSubDomain::getNbSharedAtoms(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::sort(), QCSubDomain::updateInternalStructure(), QCSubDomain::writeInFileNew(), and QCSubDomain::writeSubDomainHeader().

#define OVRLP_MAP_DECL   1
 

Definition at line 48 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), and QCSubDomain::writeInFileNew().

#define OVRLP_MAP_HEAD   1
 

Definition at line 47 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::containsNonShell2(), QCSubDomain::fillWeight(), QCSubDomain::getIndLocalIdx(), QCSubDomain::getIndRemoteIdx(), QCSubDomain::getMapOffset(), QCSubDomain::getNbSharedAtoms(), QCSubDomain::getRemDomainId(), operator<<(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::sortOverlapments(), QCSubDomain::updateInternalStructure(), QCSubDomain::writeInFileNew(), and QCSubDomain::writeSubDomainHeader().

#define REMOTE_IND_IDX   1
 

Definition at line 68 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::getIndRemoteIdx(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::sort(), and QCSubDomain::swap().

#define REMOTE_ZONE_IDX   2
 

Definition at line 69 of file QCSubDomain.hpp.

Referenced by QCSubDomain::addOverlpIndirectionInfo(), operator<<(), and QCSubDomain::swap().

#define SBD_ID_IDX   0
 

Define to acces to ??? in overlapMap array.

Definition at line 59 of file QCSubDomain.hpp.

Referenced by QCSubDomain::allocStructures(), QCSubDomain::getMapOffset(), QCSubDomain::getRemDomainId(), operator<<(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::writeInFileNew(), and QCSubDomain::writeSubDomainHeader().


Function Documentation

ostream& operator<< ostream &  out,
const QCSubDomain domain
 

Definition at line 611 of file QCSubDomain.cpp.


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