#include <QCMDSystem.hpp>
Inheritance diagram for QCMDSystem< TPSolver >:
class : QCMDSystem
Definition at line 85 of file QCMDSystem.hpp.
Public Types | |
typedef TPSolver | TSolver |
Public Member Functions | |
void | addAtom (const QCPoint3D &coords, int type, int globalIdx, int domainIdx, QCSubDomainZone zone, int atomIdx) |
void | addLevels (QCFloat &sumNbElecs, const int *nbOM, QCTopEnergyLevel *topEnergyLevels) |
template<class TPMDSystem> | |
void | adjustFermiEnergy (TPMDSystem &mdsystem, QCMemory &memory) |
template<class TPMDSystem> | |
void | adjustFermiEnergyNew (TPMDSystem &mdsystem, QCMemory &memory) |
template<class TPMDSystem> | |
void | adjustFermiEnergySeq (TPMDSystem &mdsystem, QCMemory &memory) |
template<class TPSystem> | |
void | allocatePartitioner (QCPartitioner< TPSystem > *&partitioner, const QCGeneralData &data) |
void | allocDomains (const int nb, const int offset=0) |
void | allocStructures (int sbdId, int nbatoms, int nbAO, int nbovlp, int *sbdIds, int *nbshared) |
Allocate the structures of subdomain and neigboors. | |
template<class TPParam> | |
QCFloat | applyOptimalDamping (const TPParam *QCRestrict params) |
template<class TPParam> | |
QCFloat | applyOptimalDamping (const TPParam *__restrict__ params) |
QCIterator | begin (void) |
template<class TPManager> | |
void | buildMatrices (TPManager &manager) |
template<class TPSystem> | |
void | buildPartitioner (QCPartitioner< TPSystem > *&partitioner, const QCGeneralData &data, const QCFiles &files, const int *charge, const int nb) |
bool | checkData (const QCGeneralData &data) |
template<class TPManager> | |
void | completeDensityMatrices (TPManager &manager) |
template<class TPManager> | |
QCFloat | completeFockMatricesAndElecEnergy (TPManager &manager, bool isFirstCall, int iter) |
compute the Fock matrice and the electronic energy of the whole system. | |
template<class TPManager> | |
void | completeHamiltonMatrices (TPManager &manager) |
void | computeElecEnergy () |
template<class TPManager> | |
void | computeEnergyDerivatives (TPManager &) |
QCFloat | computeSumOfEigenValOccupied () |
QCIterator | end (void) |
void | fillMaps (const std::vector< QCAtomIn > &v) |
void | fillMaps (int nbsbd, const int *domainIdxs, const QCSubDomainZone *zones, const int *atomIdxs) |
void | getGlobalMinMax (QCFloat &, QCFloat &) |
QCIterator | getIterator (int idx) |
int | getNbDomains (void) const |
int | getNproc (void) const |
int | getRank (void) const |
const QCSystem & | getRootSystem (void) const |
QCSystem & | getRootSystem (void) |
QCSubDomain & | getSubDomain (const int i) const |
void | getTotalSumNbElecs (QCFloat *, int) |
QCFloat | getTotalSumTrace (void) |
template<class TPManager> | |
void | init (TPManager &manager, const string &path) |
template<class TPManager> | |
void | prepareFockMatrices (TPManager &manager, bool isFirstCall) |
template<class TPManager> | |
void | prepareIterations (TPManager &manager) |
QCMDSystem (int &, char **&) | |
QCMDSystem (void) | |
void | readDensityFromFileAscii (const QCFiles &files, const string &path) |
void | readDistDensityFromFileAscii (std::ifstream &data, const int nproc) |
void | readSharedDensityFromFileAscii (std::ifstream &data, const std::string &fileName) |
void | removeLevels (QCFloat &sumNbElecs, QCTopEnergyLevel *topEnergyLevels) |
template<class TPParam> | |
void | setDomainsNumbers (const TPParam *__restrict__ params) |
void | sortSDOverlapments (void) |
bool | testConvergence (QCFloat &error, QCFloat threshold) |
Test the convergence of the SCF algorithm Test the convergence of the SCF algorithm. Compute the error between two iterations by
and return true if the errror is less than the threshold parameter. | |
template<class TPManager> | |
void | writeDensityOnFileAscii (TPManager &manager, const std::string &path) |
template<class TPManager> | |
void | writeDensityOnFileAscii (TPManager &manager, const string &path) |
save the global shared density matrix in a File Save the global shared density matrix in a File. The format is : BASIC-SHARED numberOfSubdomains foreach subdomain BASIC numberOfCurrentSubdomain MAtrixDimension NumberOfNonZeroElements foreach NonZeroElements iloc jloc iglob jglob flag Density[iloc][jloc] | |
template<class TPManager> | |
void | writeLocalDensityOnFilesAscii (TPManager &manager, const std::string &path) |
template<class TPManager> | |
void | writeLocalDensityOnFilesAscii (TPManager &manager, const string &path) |
template<class TPManager> | |
void | writeOrbitalPartition (TPManager &manager, const std::string &path) |
template<class TPManager> | |
void | writeOrbitalPartition (TPManager &manager, const string &path) |
void | writeSystemOnFile (const QCFiles &files, const string &path) |
~QCMDSystem (void) | |
Protected Types | |
enum | QCWay { ASC, DESC } |
Protected Member Functions | |
template<class TPMDSystem> | |
void | adjustFermiEnergyDichotomy (TPMDSystem &system, int *nbOM, QCTopEnergyLevel *topLevel, QCFloat sumNE, QCFloat bmin, QCFloat bmax, QCWay way) |
template<class TPMDSystem> | |
void | adjustFermiEnergyMonotone (TPMDSystem &system, int *nbOM, QCTopEnergyLevel *topLevel) |
QCFloat | calculateLambdaOptDamp (const QCFloat &globalTraceFP1_PP1OfSD, const QCFloat &globalTraceF_PP1OfSD, const QCFloat &globalTraceFP1_POfSD, const QCFloat &globalTraceF_POfSD) |
template<class TPMDSystem> | |
void | computeDichotomyBounds (TPMDSystem &system, int *nbOM, QCFloat &bmin, QCFloat &bmax) |
Protected Attributes | |
QCPartitionType | _partitionType |
QCSubDomain * | domains |
bool | fermiFCall |
int | nbDomains |
int | offset |
int | totalNbDomains |
Friends | |
class | QCIterator |
class | QCReader |
Classes | |
class | QCIterator |
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Definition at line 103 of file QCMDSystem.hpp. |
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Definition at line 412 of file QCMDSystem.hpp. |
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Definition at line 51 of file QCMDSystem.cpp. Referenced by QCMDSystem< TPSolver >::QCMDSystem(). |
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Definition at line 113 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::QCMDSystem(). Here is the call graph for this function: ![]() |
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Definition at line 60 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, and QC_TRACE_END. |
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Definition at line 89 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCOrdering::getParamIndexAt(), QCMDSystem< TPSolver >::getRootSystem(), QCSubDomain::setGlobalIdx(), QCOrdering::setParamIndexAt(), QCAtoms::setPointAt(), QCAtoms::setType(), and QCSubDomain::setZone(). Here is the call graph for this function: ![]() |
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Definition at line 1169 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCTopEnergyLevel::energyLevel, QCEnergies::fermiEnergy, QCSubDomain::getBFactor(), QCModelMatrices::getEigenVal(), QCMDSystem< TPSolver >::nbDomains, QCSystem::nbElectrons, QCTopEnergyLevel::numOM, QCTopEnergyLevel::numSD, QC_TRACE_ENER, QC_TWO, QC_ZERO, QCSubDomain::setNbFilledOccupiedOM(), and QCSubDomain::setOrbitalOccupN(). Here is the call graph for this function: ![]() |
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Definition at line 776 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCEnergies::fermiEnergy, QCSubDomain::getBFactor(), QCModelMatrices::getEigenVal(), QCSystem::getNbAtomicOrbitals(), QCSubDomain::getNbFilledOM(), QCSubDomain::getNbOccupiedOM(), QCSubDomain::getOrbitalOccupN(), QCMDSystem< TPSolver >::nbDomains, QCSystem::nbElectrons, QC_TRACE_ENER, QC_TWO, QC_ZERO, and QCTopEnergyLevel::setAttributes(). Referenced by QCMDSystem< TPSolver >::adjustFermiEnergyNew(), and QCMDSystem< TPSolver >::adjustFermiEnergySeq(). Here is the call graph for this function: ![]() |
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Definition at line 580 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::ASC, QCEnergies::deltaFermiEnergy, QCMDSystem< TPSolver >::DESC, QCMDSystem< TPSolver >::domains, QCEnergies::fermiEnergy, FQCAbs(), QCSubDomain::getBFactor(), QCModelMatrices::getEigenVal(), QCSubDomain::getId(), QCSystem::getNbAtomicOrbitals(), QCSubDomain::getNbFilledOM(), QCSubDomain::getNbOccupiedOM(), QCSubDomain::getOrbitalOccupN(), QCMDSystem< TPSolver >::nbDomains, QCSystem::nbElectrons, QCTopEnergyLevel::numOM, QC_HALF, QC_TRACE_ENER, QC_TWO, QC_ZERO, and QCSubDomain::setNbFilledOccupiedOM(). Referenced by QCMDSystem< TPSolver >::adjustFermiEnergyNew(). Here is the call graph for this function: ![]() |
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Definition at line 764 of file QCMDSystem.cpp. References QC_TRACE_ENER. |
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Definition at line 488 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::adjustFermiEnergy(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), QCMDSystem< TPSolver >::ASC, QCMDSystem< TPSolver >::computeDichotomyBounds(), QCMDSystem< TPSolver >::domains, QCMDSystem< TPSolver >::fermiFCall, QCSystem::getNbAtomicOrbitals(), QCSubDomain::getNbOccupiedOM(), QCSubDomain::getOrbitalOccupN(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_ENER, QC_ZERO, and QCRestrict. Here is the call graph for this function: ![]() |
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Just for compatibility with the distributed version. here we call adjustFermiEnergy method. Definition at line 335 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::adjustFermiEnergy(). Here is the call graph for this function: ![]() |
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Select partitioner Definition at line 152 of file QCMDSystem.cpp. References QCGeneralData::getPartitionerType(), QC_KIMIKA, QC_LINEAR, and QC_TRACE_PART. Referenced by QCMDSystem< TPSolver >::buildPartitioner(), and QCMDSystem< TPSolver >::init(). Here is the call graph for this function: ![]() |
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Definition at line 600 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::domains, QCMDSystem< TPSolver >::getRootSystem(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE, QCSubDomain::setId(), QCSubDomain::setRootSystem(), and QCMDSystem< TPSolver >::totalNbDomains. Here is the call graph for this function: ![]() |
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Allocate the structures of subdomain and neigboors. Allocate the structures of subdomain and neigboors.
Definition at line 620 of file QCMDSystem.hpp. References QCSubDomain::allocStructures(), QCMDSystem< TPSolver >::domains, QC_TRACE_INIT, and QCSubDomain::setGlobalIndex(). Here is the call graph for this function: ![]() |
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Definition at line 946 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::calculateLambdaOptDamp(), QCMDSystem< TPSolver >::domains, QCSubDomain::modifyMatricesAndEnergy(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_SCF, QC_ZERO, and QCSubDomain::traceProductCoreShell1(). Here is the call graph for this function: ![]() |
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Definition at line 143 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::QCIterator. Referenced by QCMDSystem< TPSolver >::buildMatrices(), QCMDSystem< TPSolver >::init(), QCMDSystem< TPSolver >::prepareFockMatrices(), and QCMDSystem< TPSolver >::prepareIterations(). |
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Build the following matrices in each subdomain
Definition at line 634 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::begin(), QCMDSystem< TPSolver >::end(), QC_DENSITY_FROM_FILE, and QCMDSystem< TPSolver >::readDensityFromFileAscii(). Here is the call graph for this function: ![]() |
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Definition at line 180 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::allocatePartitioner(), QCPartitioner< TPSystem >::init(), QC_TRACE_PART, and QCPartitioner< TPSystem >::setLoad(). Here is the call graph for this function: ![]() |
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Calculation of trace(F*P), trace(F*P~), trace(F~*P) , trace(F~*P~) and lambda optimal. Definition at line 992 of file QCMDSystem.cpp. References QC_HALF, QC_ONE, QC_TRACE_SCF, QC_TWO, and QC_ZERO. Referenced by QCMDSystem< TPSolver >::applyOptimalDamping(). |
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Check data for the divide and conquer algorithm. Today only the main algorithm is checked Definition at line 69 of file QCMDSystem.cpp. References QCGeneralData::getMainAlgorithmStr(), QCGeneralData::isDCComputation(), QCGeneralData::isReadPartitionFromFile(), and QC_TRACE_INIT. Here is the call graph for this function: ![]() |
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On recupere avec des restricts pour le calcul les structures qui contiennent les donnees a manipuler Definition at line 875 of file QCMDSystem.cpp. References QCSymMatrix::copy(), QCMDSystem< TPSolver >::domains, QCModelMatrices::getDensityP(), QCSubDomain::getId(), QCMatElemGtr< TPMatrix >::getMatrix(), QCSubDomain::getRemDomainId(), QCModelMatrices::getWeightedDensityP(), QCDensityGtr< TPMatrix >::mergeDensity(), QCMDSystem< TPSolver >::nbDomains, QCSymMatrix::printInFile(), QC_TRACE_DENSITY, and QCRestrict. Here is the call graph for this function: ![]() |
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compute the Fock matrice and the electronic energy of the whole system.
Compute the electronic terms in the Fock matrice due to the atoms in other partitions and the electronic energy. After this step the Fock matrice of the whole system is obtained. Here we, complete the Fock matrice by atoms in sub systems shared by the curent processor. For the sequential version of the code the communications are simulated and we use a ring. All systems interact with a system, there is no approximation (with the distance like in Dixon and Mertz). Definition at line 333 of file QCMDSystem.cpp. References QCFockGtr< TPMatrix >::completeElems(), QCMDSystem< TPSolver >::domains, QCEnergies::elecEnergy, QCSubDomain::fillDensityArray(), QCModelMatrices::getFockF(), QCSubDomain::getId(), QCGeneralData::getIntgAcquisitionMethod(), QCRepInterElec::getIntgReader(), QCMatElemGtr< TPMatrix >::getMatrix(), QCModelMatrices::getRepInterElecIntegrals(), QCSubDomain::initWeightedDensity(), QCMDSystem< TPSolver >::nbDomains, QCSymMatrix::printInFile(), QC_INDIRECT_STORAGE, QC_TRACE, QC_ZERO, QCRestrict, qctrace, QCIntgReader::rewindFile(), QCTrace::writeFockMatrix(), and QCTrace::writeVal(). Here is the call graph for this function: ![]() |
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Definition at line 252 of file QCMDSystem.cpp. References QCHamiltonGtr< TPMatrix >::completeElems(), QCMDSystem< TPSolver >::domains, QCModelMatrices::getHamiltonH(), QCSubDomain::getId(), QCMatElemGtr< TPMatrix >::getMatrix(), QCMDSystem< TPSolver >::nbDomains, QCSymMatrix::printInFile(), and QCRestrict. Here is the call graph for this function: ![]() |
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Definition at line 546 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCModelMatrices::getEigenVal(), QCSystem::getNbAtomicOrbitals(), and QCMDSystem< TPSolver >::nbDomains. Referenced by QCMDSystem< TPSolver >::adjustFermiEnergyNew(). Here is the call graph for this function: ![]() |
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Compute the Eltronic energy of the system |
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Definition at line 355 of file QCMDSystem.hpp. |
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Definition at line 1291 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCModelMatrices::getEigenVal(), and QCMDSystem< TPSolver >::nbDomains. Here is the call graph for this function: ![]() |
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Definition at line 148 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::nbDomains, and QCMDSystem< TPSolver >::QCIterator. Referenced by QCMDSystem< TPSolver >::buildMatrices(), QCMDSystem< TPSolver >::init(), QCMDSystem< TPSolver >::prepareFockMatrices(), and QCMDSystem< TPSolver >::prepareIterations(). |
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Fill the overlap atom by atom |
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Fill the overlap atom by atom Definition at line 105 of file QCMDSystem.cpp. References QCSubDomain::addOverlpIndirectionInfo(), QCMDSystem< TPSolver >::domains, QC_CORE, and QC_SHELL2. Here is the call graph for this function: ![]() |
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Definition at line 295 of file QCMDSystem.hpp. |
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Definition at line 155 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::QCIterator. |
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Return the number of partition of the molecule Definition at line 124 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::nbDomains. |
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Definition at line 134 of file QCMDSystem.hpp. |
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Definition at line 139 of file QCMDSystem.hpp. |
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Definition at line 169 of file QCMDSystem.hpp. References QCSystem::asBase(). Here is the call graph for this function: ![]() |
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Definition at line 162 of file QCMDSystem.hpp. References QCSystem::asBase(). Referenced by QCMDSystem< TPSolver >::addAtom(), and QCMDSystem< TPSolver >::allocDomains(). Here is the call graph for this function: ![]() |
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Return the partition i of the molecule Definition at line 129 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::domains. Referenced by main(). |
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Definition at line 303 of file QCMDSystem.hpp. |
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Definition at line 1048 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCModelMatrices::getWeightedDensityP(), QCMDSystem< TPSolver >::nbDomains, and QCMatElemGtr< TPMatrix >::trace(). Here is the call graph for this function: ![]() |
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Read the partitioning of the molecule Build the partitioning of the molecule Definition at line 201 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::_partitionType, QCMDSystem< TPSolver >::allocatePartitioner(), QCMDSystem< TPSolver >::begin(), QCMDSystem< TPSolver >::end(), QCGeneralData::getComputationType(), QCAtoms::getNbAA(), QCPartitioner< TPSystem >::getNbPartitions(), QCPartitioner< TPSystem >::getPartitionType(), QCPartitioner< TPSystem >::initData(), QCPartitioner< TPSystem >::partitioning(), QC_DIXON_PART, QC_ENERGY_DERIV, QC_TOOLS, QC_TRACE_INIT, and QCPartitioner< TPSystem >::readFromFile(). Here is the call graph for this function: ![]() |
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For each partition of the molecule, we
Definition at line 665 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::begin(), and QCMDSystem< TPSolver >::end(). Here is the call graph for this function: ![]() |
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For each subdomain call the QCModelMatrices::prepareIterations method Definition at line 651 of file QCMDSystem.hpp. References QCMDSystem< TPSolver >::begin(), and QCMDSystem< TPSolver >::end(). Here is the call graph for this function: ![]() |
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Read the density matrix in an ascii File. The format is : BASIC-SHARED number of subdomain Pour chaque sous domain on affiche BASIC Subdomain index number of atoms number of elements loop on the number of element i j flag val flag is 0 or 1, 1 when the value of the density matrix is good Definition at line 1322 of file QCMDSystem.cpp. References QCFiles::getDensityFile(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_INIT, QCMDSystem< TPSolver >::readDistDensityFromFileAscii(), and QCMDSystem< TPSolver >::readSharedDensityFromFileAscii(). Referenced by QCMDSystem< TPSolver >::buildMatrices(). Here is the call graph for this function: ![]() |
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Definition at line 1398 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCModelMatrices::getDensityP(), QCMatrix::getDim(), QCMatElemGtr< TPMatrix >::getMatrix(), QC_TRACE_INIT, and QCRestrict. Referenced by QCMDSystem< TPSolver >::readDensityFromFileAscii(). Here is the call graph for this function: ![]() |
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Definition at line 1369 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCModelMatrices::getDensityP(), QCMatrix::getDim(), QCMatElemGtr< TPMatrix >::getMatrix(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_INIT, and QCRestrict. Referenced by QCMDSystem< TPSolver >::readDensityFromFileAscii(). Here is the call graph for this function: ![]() |
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Definition at line 1062 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCTopEnergyLevel::energyLevel, QCEnergies::fermiEnergy, QCSubDomain::getBFactor(), QCModelMatrices::getEigenVal(), QCMDSystem< TPSolver >::nbDomains, QCSystem::nbElectrons, QCTopEnergyLevel::numOM, QCTopEnergyLevel::numSD, QC_TRACE_ENER, QC_TWO, QC_ZERO, QCSubDomain::setNbFilledOccupiedOM(), and QCSubDomain::setOrbitalOccupN(). Here is the call graph for this function: ![]() |
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Test the convergence of the SCF algorithm Test the convergence of the SCF algorithm. Compute the error between two iterations by
and return true if the errror is less than the threshold parameter.
Definition at line 1026 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCMDSystem< TPSolver >::nbDomains, and QC_ZERO. |
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Definition at line 1436 of file QCMDSystem.cpp. References computeFlag(), QCMDSystem< TPSolver >::domains, QCModelMatrices::getDensityP(), QCOrdering::getFirstAOAt(), QCSubDomain::getGlobalIdx(), QCSubDomain::getGlobalIdxs(), QCMatElemGtr< TPMatrix >::getMatrix(), QCAtoms::getNbAtoms(), QCOrdering::getParamIndexAt(), QCSubDomain::getZone(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_OUT, and QCRestrict. Here is the call graph for this function: ![]() |
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save the global shared density matrix in a File Save the global shared density matrix in a File. The format is : BASIC-SHARED numberOfSubdomains foreach subdomain BASIC numberOfCurrentSubdomain MAtrixDimension NumberOfNonZeroElements foreach NonZeroElements iloc jloc iglob jglob flag Density[iloc][jloc]
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Definition at line 1553 of file QCMDSystem.cpp. References computeFlag(), QCMDSystem< TPSolver >::domains, QCModelMatrices::getDensityP(), QCOrdering::getFirstAOAt(), QCSubDomain::getGlobalIdxs(), QCMatElemGtr< TPMatrix >::getMatrix(), QCSystem::getNbAtomicOrbitals(), QCAtoms::getNbAtoms(), QCOrdering::getParamIndexAt(), QCSubDomain::getZone(), intToString(), QCMDSystem< TPSolver >::nbDomains, QC_TRACE_OUT, and QCRestrict. Here is the call graph for this function: ![]() |
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Save the local density matrix in a File (one by domain). The format is : dim_global dim_glabal nbElements_local i_global j_global d[i_loc,j_loc] |
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Definition at line 1632 of file QCMDSystem.cpp. References QCMDSystem< TPSolver >::domains, QCOrdering::getFirstAOAt(), QCSubDomain::getGlobalIdxs(), QCSystem::getNbAtomicOrbitals(), QCAtoms::getNbAtoms(), QCOrdering::getParamIndexAt(), QCSubDomain::getZone(), QCMDSystem< TPSolver >::nbDomains, QC_CORE, QC_SHELL1, QC_TRACE_OUT, QCRestrict, and QCPartitioner< TPSystem >::writeHeader(). Here is the call graph for this function: ![]() |
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Save the system of atoms in a File with an ascii format Definition at line 1728 of file QCMDSystem.cpp. References QCFiles::getResultFile(), QC_TRACE_OUT, and QCSystem::writeQCIAtomicSystem(). Here is the call graph for this function: ![]() |
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Definition at line 100 of file QCMDSystem.hpp. Referenced by QCMDSystem< TPSolver >::begin(), QCMDSystem< TPSolver >::end(), and QCMDSystem< TPSolver >::getIterator(). |
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Reimplemented from QCSystem. Definition at line 88 of file QCMDSystem.hpp. |
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To Precise Definition at line 589 of file QCMDSystem.hpp. Referenced by QCMDSystem< TPSolver >::init(). |
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To Precise Definition at line 585 of file QCMDSystem.hpp. Referenced by QCMDSystem< TPSolver >::adjustFermiEnergyNew(). |
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To precise Definition at line 581 of file QCMDSystem.hpp. |
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Number of subdomains in the whole system -used in the parallel version. Definition at line 569 of file QCMDSystem.hpp. Referenced by QCMDSystem< TPSolver >::allocDomains(). |