#include <map>
#include <iostream>
#include <sstream>
#include <string>
#include <assert.h>
#include <stdio.h>
#include <math.h>
#include "QCMacro.hpp"
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Namespaces | |
namespace | std |
Classes | |
struct | QCAtomIn |
class | QCCommon |
struct | QCFloatFloat |
Defines | |
#define | BEGIN_C_DECLARATION |
#define | EIGHT_PARAMS(a, b, c, d, e, f, g, h) a, b, c, d, e, f, g, h |
#define | ELEVEN_PARAMS(a, b, c, d, e, f, g, h, i, j, k) a, b, c, d, e, f, g, h, i, j, k |
#define | END_C_DECLARATION |
#define | FIVE_PARAMS(a, b, c, d, e) a, b, c, d, e |
#define | FOUR_PARAMS(a, b, c, d) a, b, c, d |
#define | FOURTEEN_PARAMS(a, b, c, d, e, f, g, h, i, j, k, l, m, n) a, b, c, d, e, f, g, h, i, j, k, l, m, n |
#define | NINE_PARAMS(a, b, c, d, e, f, g, h, i) a, b, c, d, e, f, g, h, i |
#define | ONE_PARAM(a) a |
#define | PRECISION 20 |
#define | QCAbs FQCAbs |
#define | QCExp FQCExp |
#define | QCITERATOR_METH_EXPL_INST(aMeth) |
#define | QCITERATOR_METH_EXPL_INST_PARAM(aMeth, param) |
#define | QCMANAGER_EXPL_INST(aClass) |
#define | QCMANAGER_EXPL_INST_DIST_MD(aClass) |
#define | QCMANAGER_EXPL_INST_GLOBAL(aClass) |
#define | QCMANAGER_EXPL_INST_MD(aClass) |
#define | QCMANAGER_ITER_METH_EXPL_INST(aMeth) |
#define | QCMANAGER_ITER_METH_EXPL_INST_DIST_MD(aMeth) |
#define | QCMANAGER_ITER_METH_EXPL_INST_DIST_MD_PARAM(aMeth, param) |
#define | QCMANAGER_ITER_METH_EXPL_INST_GLOBAL(aMeth) |
#define | QCMANAGER_ITER_METH_EXPL_INST_GLOBAL_PARAM(aMeth, param) |
#define | QCMANAGER_ITER_METH_EXPL_INST_MD(aMeth) |
#define | QCMANAGER_ITER_METH_EXPL_INST_MD_PARAM(aMeth, param) |
#define | QCMANAGER_ITER_METH_EXPL_INST_PARAM(aMeth, param) |
#define | QCMANAGER_METH_EXPL_INST(aMeth) |
#define | QCMANAGER_METH_EXPL_INST_DIST_MD(aMeth) |
#define | QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM(aMeth, param) |
#define | QCMANAGER_METH_EXPL_INST_GLOBAL(aMeth) |
#define | QCMANAGER_METH_EXPL_INST_GLOBAL_PARAM(aMeth, param) |
#define | QCMANAGER_METH_EXPL_INST_MD(aMeth) |
#define | QCMANAGER_METH_EXPL_INST_MD_PARAM(aMeth, param) |
#define | QCMANAGER_METH_EXPL_INST_PARAM(aMeth, param) |
#define | QCMax FQCMax |
#define | QCMin FQCMin |
#define | QCMODEL_EXPL_INST(aClass) |
#define | QCMODEL_SYSTEM_EXPL_INST(aClass) |
#define | QCPARAMETER_METH_EXPL_INST(aMeth) |
#define | QCPARAMETER_METH_EXPL_INST_PARAM(aMeth, param) |
#define | QCPow FQCPow |
#define | QCSign FQCSign |
#define | SEVEN_PARAMS(a, b, c, d, e, f, g) a, b, c, d, e, f, g |
#define | SIX_PARAMS(a, b, c, d, e, f) a, b, c, d, e, f |
#define | TEN_PARAMS(a, b, c, d, e, f, g, h, i, j) a, b, c, d, e, f, g, h, i, j |
#define | THREE_PARAMS(a, b, c) a, b, c |
#define | TWELVE_PARAMS(a, b, c, d, e, f, g, h, i, j, k, l) a, b, c, d, e, f, g, h, i, j, k, l |
#define | TWO_PARAMS(a, b) a, b |
#define | TWO_QCPARAMETERS_METH_EXPL_INST_PARAM(aMeth, param) |
Typedefs | |
typedef double | QCFloat |
typedef signed char | QCSChar |
typedef signed short int | QCSSInt |
typedef unsigned char | QCUChar |
typedef unsigned int | QCUInt |
typedef unsigned short int | QCUSInt |
typedef signed char | schar |
typedef signed short int | ssint |
typedef QCAm1T< QCAm1Param > | TQCAm1 |
typedef QCManager< TQCAm1, TQCGSystem > | TQCAm1GSystManager |
typedef QCManager< TQCAm1, TQCMDSystem > | TQCAm1MDSystManager |
typedef QCGlobalSystem< QCSCFAlgo > | TQCGSystem |
typedef QCMDSystem< QCDCAlgo > | TQCMDSystem |
typedef QCMndoT< QCMndoParam > | TQCMndo |
typedef QCManager< TQCMndo, TQCGSystem > | TQCMndoGSystManager |
typedef QCManager< TQCMndo, TQCMDSystem > | TQCMndoMDSystManager |
typedef QCPm3T< QCPm3Param > | TQCPm3 |
typedef QCManager< TQCPm3, TQCGSystem > | TQCPm3GSystManager |
typedef QCManager< TQCPm3, TQCMDSystem > | TQCPm3MDSystManager |
typedef unsigned char | uchar |
typedef unsigned short int | usint |
Enumerations | |
enum | QCComputation { QC_ENERGY = 0, QC_ENERGY_DERIV, QC_TOOLS } |
enum | QCDerivationType { QC_NUMERICAL_DERIVATION = 0, QC_ANALYTICAL_DERIVATION } |
enum | QCDerivShiftBhvr { QC_CONSTANT = 0, QC_COMPUTED } |
enum | QCDiagoAlgorithm { QC_CLASSIC_DIAGO = 0, QC_DC_DIAGO } |
enum | QCGeometryAlgorithm { QC_LBFGS = 0, QC_BFGS } |
enum | QCInitDensityMatrix { QC_DENSITY_DIAG = 0, QC_DENSITY_FROM_FILE } |
enum | QCIntgAcquisitionMethod { QC_DIRECT_COMPUTATION = 0, QC_INDIRECT_STORAGE } |
enum | QCMainAlgorithm { QC_SCF = 0, QC_LEVEL_SHIFTING, QC_OPTIMAL_DAMPING, QC_DC_SCF, QC_DC_LEVEL_SHIFTING, QC_DC_OPTIMAL_DAMPING } |
enum | QCModelType { QC_MNDO_MODEL = 0, QC_AM1_MODEL, QC_PM3_MODEL } |
enum | QCParameterType { QC_MNDO_PARAM = 0, QC_AM1_PARAM, QC_PM3_PARAM } |
enum | QCPartitionerType { QC_LINEAR = 0, QC_KIMIKA } |
enum | QCPartitionType { QC_STANDARD_PART = 0, QC_DIXON_PART } |
enum | QCSubDomainZone { QC_CORE = 0, QC_SHELL1, QC_SHELL2 } |
Functions | |
static const string | DOUBLE_DOT (":") |
int | FQCAbs (int value) |
QCFloat | FQCAbs (QCFloat value) |
int | FQCBitCount (QCUInt theBitString) |
QCFloat | FQCExp (const QCFloat &val) |
template<class TPNumerical> | |
TPNumerical | FQCMax (TPNumerical valueA, TPNumerical valueB) |
template<class TPNumerical> | |
TPNumerical | FQCMin (TPNumerical valueA, TPNumerical valueB) |
template<int N> | |
QCFloat | FQCPow (const QCFloat &val) |
template<int N> | |
int | FQCPow (const int &val) |
template<> | |
QCFloat | FQCPow< 1 > (const QCFloat &val) |
template<> | |
int | FQCPow< 1 > (const int &val) |
template<class TPClass> | |
TPClass * | FQCReNew (TPClass *oldAddress, const int &newSize, const int &oldSize) |
QCFloat | FQCSign (const QCFloat &val) |
char * | FQCToUpper (char *theCStr) |
static const string | INPUT_SUFFIX (".qci") |
static const string | OUTPUT_SUFFIX (".qco") |
static const string | PATH_SEPARATOR ("/") |
void | stringToUpper (std::string s) |
template<class Enum> | |
void | updateEnum (pair< string, Enum > &member, const map< string, Enum > &strmap) |
Variables | |
const int | NB_ZONES = 3 |
static const QCFloat | QC1024 = 1024e0 |
static const QCFloat | QC_Em5 = 1e-5 |
static const QCFloat | QC_Em6 = 1e-6 |
static const QCFloat | QC_EPS_ZERO = 1e-12 |
static const QCFloat | QC_FOUR = 4e0 |
static const QCFloat | QC_HALF = QC_ONE/QC_TWO |
static const QCFloat | QC_ONE = 1e0 |
static const QCFloat | QC_THREE = 3e0 |
static const QCFloat | QC_TWO = 2e0 |
static const QCFloat | QC_ZERO = 0e0 |
static const int | QCCStrLen_128 = 128 |
static const int | QCCStrLen_16 = 16 |
static const int | QCCStrLen_256 = 256 |
static const int | QCCStrLen_32 = 32 |
static const int | QCCStrLen_64 = 64 |
static const QCFloat | QCMTwentyFive = -25e0 |
static const int | QCPP_FAILURE = 0 |
static const int | QCPP_SUCCES = 0 |
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for C declarations Definition at line 1078 of file QCCommon.hpp. |
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Definition at line 510 of file QCCommon.hpp. |
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Definition at line 516 of file QCCommon.hpp. |
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Definition at line 1079 of file QCCommon.hpp. |
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Definition at line 504 of file QCCommon.hpp. |
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Definition at line 502 of file QCCommon.hpp. |
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Definition at line 520 of file QCCommon.hpp. |
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Definition at line 512 of file QCCommon.hpp. |
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Macros that removes the brackets surrounding the parameters. Definition at line 496 of file QCCommon.hpp. |
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Definition at line 39 of file QCCommon.hpp. |
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Some pre-processor directives to associate the old names of the extern functions with the new names which respect the naming conventions. Definition at line 310 of file QCCommon.hpp. Referenced by QCMatrix::deltaElemMax(), QCMatrix::elemMax(), QCSCFAlgo::fixPoint(), QCDCAlgo::fixPoint(), QCSCFAlgo::optimalDamping(), QCDCAlgo::optimalDamping(), QCMatrix::sampleDistanceInFile(), and QCMatrix::sampleInFile(). |
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Definition at line 314 of file QCCommon.hpp. Referenced by QCMndo::computeCoreEnergy(), and QCMndo::deriveCoreEnergy(). |
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Value: template aMeth<TQCGSystem::QCIterator> (TQCGSystem::QCIterator&); \ template aMeth<TQCMDSystem::QCIterator>(TQCMDSystem::QCIterator&); Definition at line 870 of file QCCommon.hpp. |
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Value: template aMeth<TQCGSystem::QCIterator> (TQCGSystem::QCIterator&, param); \ template aMeth<TQCMDSystem::QCIterator>(TQCMDSystem::QCIterator&, param); Definition at line 876 of file QCCommon.hpp. |
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Value: QCMANAGER_EXPL_INST_GLOBAL(aClass); \ QCMANAGER_EXPL_INST_MD(aClass); Definition at line 645 of file QCCommon.hpp. |
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Value: template class aClass<TQCMndoDistMDSystManager>; \ template class aClass<TQCAm1DistMDSystManager>; \ template class aClass<TQCPm3DistMDSystManager>; Definition at line 629 of file QCCommon.hpp. |
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Value: template class aClass<TQCMndoGSystManager>; \ template class aClass<TQCAm1GSystManager>; \ template class aClass<TQCPm3GSystManager>; Definition at line 615 of file QCCommon.hpp. |
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Value: template class aClass<TQCMndoMDSystManager>; \ template class aClass<TQCAm1MDSystManager>; \ template class aClass<TQCPm3MDSystManager>; Definition at line 622 of file QCCommon.hpp. |
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Value: QCMANAGER_ITER_METH_EXPL_INST_GLOBAL(aMeth); \ QCMANAGER_ITER_METH_EXPL_INST_MD(aMeth); Definition at line 783 of file QCCommon.hpp. Referenced by QCDensityGtr< TPMatrix >::computeElemsDC(). |
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Value: template aMeth<TQCMndoDistMDSystManager>(TQCMndoDistMDSystManager&, \ TQCMndoDistMDSystManager::TSystem::QCIterator&); \ template aMeth<TQCAm1DistMDSystManager> (TQCAm1DistMDSystManager&, \ TQCAm1DistMDSystManager::TSystem::QCIterator&); \ template aMeth<TQCPm3DistMDSystManager> (TQCPm3DistMDSystManager&, \ TQCPm3DistMDSystManager::TSystem::QCIterator&); Definition at line 763 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoDistMDSystManager>(TQCMndoDistMDSystManager&, \ TQCMndoDistMDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCAm1DistMDSystManager> (TQCAm1DistMDSystManager&, \ TQCAm1DistMDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCPm3DistMDSystManager> (TQCPm3DistMDSystManager&, \ TQCPm3DistMDSystManager::TSystem::QCIterator&, param); Definition at line 815 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&, \ TQCMndoGSystManager::TSystem::QCIterator&); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&, \ TQCAm1GSystManager::TSystem::QCIterator&); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&, \ TQCPm3GSystManager::TSystem::QCIterator&); Definition at line 741 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&, \ TQCMndoGSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&, \ TQCAm1GSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&, \ TQCPm3GSystManager::TSystem::QCIterator&, param); Definition at line 793 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoMDSystManager>(TQCMndoMDSystManager&, \ TQCMndoMDSystManager::TSystem::QCIterator&); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&, \ TQCAm1MDSystManager::TSystem::QCIterator&); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&, \ TQCPm3MDSystManager::TSystem::QCIterator&); Definition at line 752 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoMDSystManager>(TQCMndoMDSystManager&, \ TQCMndoMDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&, \ TQCAm1MDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&, \ TQCPm3MDSystManager::TSystem::QCIterator&, param); Definition at line 804 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&, \ TQCMndoGSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&, \ TQCAm1GSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&, \ TQCPm3GSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCMndoMDSystManager>(TQCMndoMDSystManager&, \ TQCMndoMDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&, \ TQCAm1MDSystManager::TSystem::QCIterator&, param); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&, \ TQCPm3MDSystManager::TSystem::QCIterator&, param); Definition at line 850 of file QCCommon.hpp. |
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Value: QCMANAGER_METH_EXPL_INST_GLOBAL(aMeth); \ QCMANAGER_METH_EXPL_INST_MD(aMeth); Definition at line 683 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoDistMDSystManager>(TQCMndoDistMDSystManager&); \ template aMeth<TQCAm1DistMDSystManager> (TQCAm1DistMDSystManager&); \ template aMeth<TQCPm3DistMDSystManager> (TQCPm3DistMDSystManager&); Definition at line 667 of file QCCommon.hpp. Referenced by QCDCAlgo::optimalDamping(). |
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Value: template aMeth<TQCMndoDistMDSystManager>(TQCMndoDistMDSystManager&, param); \ template aMeth<TQCAm1DistMDSystManager> (TQCAm1DistMDSystManager&, param); \ template aMeth<TQCPm3DistMDSystManager> (TQCPm3DistMDSystManager&, param); Definition at line 706 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&); Definition at line 653 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&, param); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&, param); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&, param); Definition at line 692 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoMDSystManager>(TQCMndoMDSystManager&); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&); Definition at line 660 of file QCCommon.hpp. Referenced by QCDCAlgo::optimalDamping(). |
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Value: template aMeth<TQCMndoMDSystManager>(TQCMndoMDSystManager&, param); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&, param); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&, param); Definition at line 699 of file QCCommon.hpp. |
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Value: template aMeth<TQCMndoGSystManager> (TQCMndoGSystManager&, param); \ template aMeth<TQCAm1GSystManager> (TQCAm1GSystManager&, param); \ template aMeth<TQCPm3GSystManager> (TQCPm3GSystManager&, param); \ template aMeth<TQCMndoMDSystManager> (TQCMndoMDSystManager&, param); \ template aMeth<TQCAm1MDSystManager> (TQCAm1MDSystManager&, param); \ template aMeth<TQCPm3MDSystManager> (TQCPm3MDSystManager&, param); Definition at line 728 of file QCCommon.hpp. |
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Definition at line 312 of file QCCommon.hpp. Referenced by QCReader::readAtomsFile(). |
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Definition at line 311 of file QCCommon.hpp. |
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Value: template class aClass<TQCMndo>; \ template class aClass<TQCAm1>; \ template class aClass<TQCPm3>; Definition at line 580 of file QCCommon.hpp. |
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Value: template class aClass<TQCMndo, TQCGSystem>; \ template class aClass<TQCAm1, TQCGSystem>; \ template class aClass<TQCPm3, TQCGSystem>; \ template class aClass<TQCMndo, TQCMDSystem>; \ template class aClass<TQCAm1, TQCMDSystem>; \ template class aClass<TQCPm3, TQCMDSystem>; Definition at line 602 of file QCCommon.hpp. |
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Value: template aMeth<QCMndoParam>(const QCMndoParam* QCRestrict); \ template aMeth<QCAm1Param> (const QCAm1Param* QCRestrict); \ template aMeth<QCPm3Param> (const QCPm3Param* QCRestrict) Definition at line 882 of file QCCommon.hpp. |
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Value: template aMeth<QCMndoParam>(const QCMndoParam* QCRestrict, param); \ template aMeth<QCAm1Param> (const QCAm1Param* QCRestrict, param); \ template aMeth<QCPm3Param> (const QCPm3Param* QCRestrict, param) Definition at line 889 of file QCCommon.hpp. Referenced by QCDensityGtr< TPMatrix >::computeElemsDC(). |
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Definition at line 313 of file QCCommon.hpp. |
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Definition at line 315 of file QCCommon.hpp. |
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Definition at line 508 of file QCCommon.hpp. Referenced by QCDensityGtr< TPMatrix >::computeElemsDC(). |
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Definition at line 506 of file QCCommon.hpp. |
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Definition at line 514 of file QCCommon.hpp. |
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Definition at line 500 of file QCCommon.hpp. |
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Definition at line 518 of file QCCommon.hpp. |
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Definition at line 498 of file QCCommon.hpp. |
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Value: template aMeth<QCMndoParam>(const QCMndoParam* QCRestrict, \ const QCMndoParam* QCRestrict, param); \ template aMeth<QCAm1Param> (const QCAm1Param* QCRestrict, \ const QCAm1Param* QCRestrict, param); \ template aMeth<QCPm3Param> (const QCPm3Param* QCRestrict, \ const QCPm3Param* QCRestrict, param); Definition at line 896 of file QCCommon.hpp. |
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Definition at line 95 of file QCCommon.hpp. |
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Definition at line 66 of file QCCommon.hpp. |
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Definition at line 75 of file QCCommon.hpp. |
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Definition at line 57 of file QCCommon.hpp. |
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The type of the unsigned int in QC++. Definition at line 90 of file QCCommon.hpp. |
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Definition at line 84 of file QCCommon.hpp. |
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A type to save memory space. Can store integer between -127 and 128. Be careful, it causes bugs difficult to fix on overflow. Definition at line 65 of file QCCommon.hpp. |
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A type to save memory space. Can store integer between -32767 and 32768. Be careful, it causes bugs difficult to fix on overflow. Definition at line 74 of file QCCommon.hpp. |
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Definition at line 551 of file QCCommon.hpp. |
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Definition at line 563 of file QCCommon.hpp. |
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Definition at line 567 of file QCCommon.hpp. |
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Definition at line 554 of file QCCommon.hpp. |
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Definition at line 555 of file QCCommon.hpp. |
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Global typedefs Definition at line 542 of file QCCommon.hpp. |
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Definition at line 562 of file QCCommon.hpp. |
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Definition at line 566 of file QCCommon.hpp. |
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Definition at line 552 of file QCCommon.hpp. |
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Definition at line 564 of file QCCommon.hpp. |
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Definition at line 568 of file QCCommon.hpp. |
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A type to save memory space. Can store integer between 0 and 255. Be careful, it causes bugs difficult to fix on overflow. Definition at line 56 of file QCCommon.hpp. |
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A type to save memory space. Can store integer between 0 and 65535. Be careful, it causes bugs difficult to fix on overflow. Definition at line 83 of file QCCommon.hpp. |
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Definition at line 235 of file QCCommon.hpp. |
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Definition at line 193 of file QCCommon.hpp. |
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Definition at line 173 of file QCCommon.hpp. |
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Definition at line 203 of file QCCommon.hpp. |
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Definition at line 163 of file QCCommon.hpp. |
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Different type of density matrix initialization. Definition at line 156 of file QCCommon.hpp. |
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Definition at line 183 of file QCCommon.hpp. |
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The name of the SCF Algorithms in QC++
Definition at line 144 of file QCCommon.hpp. |
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Definition at line 213 of file QCCommon.hpp. |
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Definition at line 224 of file QCCommon.hpp. |
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QCPartitionerType Definition at line 271 of file QCCommon.hpp. |
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QCPartitionType describes the different kinds of partionning implemented in QC++
Definition at line 260 of file QCCommon.hpp. |
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QCSubDomainZone describes for an atoms in a subdomain the type of its zone (Core, Buffer1, Buufer2)
Definition at line 250 of file QCCommon.hpp. |
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Referenced by QCReader::readLiteralAndVal(). |
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Definition at line 327 of file QCCommon.hpp. |
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The absolute value. Definition at line 322 of file QCCommon.hpp. Referenced by QCPartSubDomain::addAtomsInBuffers(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), QCLinearPartitioner< TPSystem >::equilibrateAOs(), and QCLinearPartitioner< TPSystem >::sortEigenVects(). |
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Counts the number of bit 1 of an unsigned int. Definition at line 470 of file QCCommon.hpp. |
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The exponential function with a cut off at QCMTwentyFive(-25e0). Definition at line 390 of file QCCommon.hpp. References QC_ZERO, and QCMTwentyFive. |
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The maximum of 2 numbers. Definition at line 349 of file QCCommon.hpp. Referenced by QCPartSubDomain::addAtomsInBuffers(), QCLinearPartitioner< TPSystem >::equilibrateAOs(), and QCKimikaPartitioner< TPSystem >::partitioning(). |
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The minimum of 2 numbers. Definition at line 338 of file QCCommon.hpp. |
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Power function for floating point value in a template version. Definition at line 376 of file QCCommon.hpp. References FQCPow(). Here is the call graph for this function: ![]() |
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Power function for integer value in a template version. Definition at line 360 of file QCCommon.hpp. Referenced by FQCPow(). |
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Increases the size of an array and copy all its elements to the new address. Definition at line 420 of file QCCommon.hpp. |
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Return -1e0 or 1e0 depnding on the sign of val. Definition at line 404 of file QCCommon.hpp. |
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Converts a character string to upper case. Definition at line 439 of file QCCommon.hpp. |
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Referenced by main(), QCManager< TPModel, TPSystem >::readAtoms(), and QCManager< TPModel, TPSystem >::readParameters(). |
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Converts a character string to upper case. Definition at line 456 of file QCCommon.hpp. Referenced by QCReader::readNewPartitionFile(), and QCReader::readOldPartitionFile(). |
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FIXME : bad value of member Definition at line 485 of file QCCommon.hpp. Referenced by QCGeneralData::reportStrValues(), QCGeneralData::setComputationType(), and QCGeneralData::setPartitionType(). |
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The number of different region in a subdomain Definition at line 246 of file QCCommon.hpp. Referenced by QCKimikaPartitioner< TPSystem >::extractDomains(). |
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Definition at line 103 of file QCCommon.hpp. Referenced by QCMemory::getUsedMemoryMax(). |
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Definition at line 113 of file QCCommon.hpp. |
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Definition at line 112 of file QCCommon.hpp. |
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Definition at line 114 of file QCCommon.hpp. |
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Definition at line 108 of file QCCommon.hpp. Referenced by QCMndo::deriveElecEnergy(). |
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Definition at line 107 of file QCCommon.hpp. Referenced by QCFockGtr< TPMatrix >::completeElems(). |
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Definition at line 125 of file QCCommon.hpp. |
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Definition at line 122 of file QCCommon.hpp. |
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Definition at line 126 of file QCCommon.hpp. |
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Definition at line 123 of file QCCommon.hpp. Referenced by QCMemory::getUsedMemoryMax(). |
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Definition at line 124 of file QCCommon.hpp. |
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Definition at line 102 of file QCCommon.hpp. Referenced by FQCExp(). |
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Definition at line 129 of file QCCommon.hpp. |
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Definition at line 128 of file QCCommon.hpp. Referenced by main(). |