QCCommon.cpp File Reference

#include <time.h>
#include <unistd.h>
#include <limits.h>
#include <sstream>
#include "QCCommon.hpp"

Include dependency graph for QCCommon.cpp:

Go to the source code of this file.

Functions

map< string, QCComputationinitComputation (void)
map< string, QCInitDensityMatrixinitDensityMethod (void)
map< string, QCDerivShiftBhvrinitDerivBhvr (void)
map< string, QCDerivationTypeinitDerivType (void)
map< string, QCDiagoAlgorithminitDiago (void)
map< string, QCIntgAcquisitionMethodinitIntgMethod (void)
map< string, QCMainAlgorithminitMainAlgo (void)
map< string, QCModelTypeinitModel (void)
map< string, QCParameterTypeinitParam (void)
map< string, QCPartitionerTypeinitPartitionerTypes (void)
map< string, QCPartitionTypeinitPartTypes (void)
map< QCSubDomainZone, string > initZones (void)

Variables

char * env = getenv("QCPPUSERDIR")


Function Documentation

map<string, QCComputation> initComputation void   )  [inline]
 

Computation

Definition at line 75 of file QCCommon.cpp.

References QCCommon::EnergyDerivStr, QCCommon::EnergyStr, QC_ENERGY, QC_ENERGY_DERIV, QC_TOOLS, and QCCommon::ToolsStr.

map<string, QCInitDensityMatrix> initDensityMethod void   )  [inline]
 

Definition at line 153 of file QCCommon.cpp.

References QCCommon::initDiagStr, QCCommon::initFileStr, QC_DENSITY_DIAG, and QC_DENSITY_FROM_FILE.

map<string, QCDerivShiftBhvr> initDerivBhvr void   )  [inline]
 

Derivation shift behavior

Definition at line 186 of file QCCommon.cpp.

References QCCommon::ComputedStr, QCCommon::ConstantStr, QC_COMPUTED, and QC_CONSTANT.

map<string, QCDerivationType> initDerivType void   )  [inline]
 

Derivation type

Definition at line 168 of file QCCommon.cpp.

References QCCommon::AnalyticalDerivationStr, QCCommon::NumericalDerivationStr, QC_ANALYTICAL_DERIVATION, and QC_NUMERICAL_DERIVATION.

map<string, QCDiagoAlgorithm> initDiago void   )  [inline]
 

Diagonalisation algorithm

Definition at line 121 of file QCCommon.cpp.

References QCCommon::ClassicDiagoStr, QCCommon::DCDiagoStr, QC_CLASSIC_DIAGO, and QC_DC_DIAGO.

map<string, QCIntgAcquisitionMethod> initIntgMethod void   )  [inline]
 

Integral acquisition method

Definition at line 139 of file QCCommon.cpp.

References QCCommon::DirectComputationStr, QCCommon::IndirectStorageStr, QC_DIRECT_COMPUTATION, and QC_INDIRECT_STORAGE.

map<string, QCMainAlgorithm> initMainAlgo void   )  [inline]
 

Main algorithm

Definition at line 95 of file QCCommon.cpp.

References QCCommon::DCLevelShiftingStr, QCCommon::DCOptimalDampingStr, QCCommon::DCSCFStr, QCCommon::LevelShiftingStr, QCCommon::OptimalDampingStr, QC_DC_LEVEL_SHIFTING, QC_DC_OPTIMAL_DAMPING, QC_DC_SCF, QC_LEVEL_SHIFTING, QC_OPTIMAL_DAMPING, QC_SCF, and QCCommon::SCFStr.

map<string, QCModelType> initModel void   )  [inline]
 

Model

Definition at line 35 of file QCCommon.cpp.

References QCCommon::Am1Str, QCCommon::MndoStr, QCCommon::Pm3Str, QC_AM1_MODEL, QC_MNDO_MODEL, and QC_PM3_MODEL.

map<string, QCParameterType> initParam void   )  [inline]
 

Model parameters

Definition at line 55 of file QCCommon.cpp.

References QCCommon::Am1ParamStr, QCCommon::MndoParamStr, QCCommon::Pm3ParamStr, QC_AM1_PARAM, QC_MNDO_PARAM, and QC_PM3_PARAM.

map<string, QCPartitionerType> initPartitionerTypes void   )  [inline]
 

Partitioner types

Definition at line 239 of file QCCommon.cpp.

References QCCommon::KimikaStr, QCCommon::LinearStr, QC_KIMIKA, and QC_LINEAR.

map<string, QCPartitionType> initPartTypes void   )  [inline]
 

Partition types

Definition at line 222 of file QCCommon.cpp.

References QCCommon::DixonPartStr, QC_DIXON_PART, QC_STANDARD_PART, and QCCommon::StandardPartStr.

map<QCSubDomainZone, string> initZones void   )  [inline]
 

Domain zones

Definition at line 203 of file QCCommon.cpp.

References QCCommon::CoreZoneStr, QC_CORE, QC_SHELL1, QC_SHELL2, QCCommon::Shell1ZoneStr, and QCCommon::Shell2ZoneStr.


Variable Documentation

char* env = getenv("QCPPUSERDIR")
 

Definition at line 263 of file QCCommon.cpp.


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