#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) |
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Internal define Definition at line 38 of file QCSubDomain.hpp. Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom(). |
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Definition at line 39 of file QCSubDomain.hpp. Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom(). |
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Definition at line 64 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure(). |
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Definition at line 65 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure(). |
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Definition at line 40 of file QCSubDomain.hpp. Referenced by QCSubDomain::copyAtomOverlpInto(), and QCSubDomain::setAtomOverlpFrom(). |
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Definition at line 61 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew(). |
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Definition at line 62 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), and QCSubDomain::writeInFileNew(). |
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Definition at line 50 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::getNbOverlpSD(), operator<<(), QCSubDomain::printHeadOfInternalStructure(), QCSubDomain::updateInternalStructure(), QCSubDomain::writeInFileNew(), and QCSubDomain::writeSubDomainHeader(). |
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Definition at line 63 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), QCSubDomain::printHeadOfInternalStructure(), and QCSubDomain::updateInternalStructure(). |
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Definition at line 48 of file QCSubDomain.hpp. Referenced by QCSubDomain::allocStructures(), and QCSubDomain::writeInFileNew(). |
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Definition at line 68 of file QCSubDomain.hpp. Referenced by QCSubDomain::addOverlpIndirectionInfo(), QCSubDomain::getIndRemoteIdx(), QCSubDomain::getRemoteIdx(), operator<<(), QCSubDomain::sort(), and QCSubDomain::swap(). |
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Definition at line 69 of file QCSubDomain.hpp. Referenced by QCSubDomain::addOverlpIndirectionInfo(), operator<<(), and QCSubDomain::swap(). |
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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(). |
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Definition at line 611 of file QCSubDomain.cpp. |