QCDistMDSystem.cpp File Reference

#include <algorithm>
#include <iomanip>
#include <float.h>
#include "QCDistMDSystem.hpp"
#include "QCCommon.hpp"
#include "QCMacro.hpp"
#include "QCTrace.hpp"
#include "QCChrono.hpp"
#include "QCTools.hpp"
#include "QCMndo.hpp"
#include "QCAm1.hpp"
#include "QCPm3.hpp"
#include "QCMndoParam.hpp"
#include "QCAm1Param.hpp"
#include "QCPm3Param.hpp"
#include "QCDCAlgo.hpp"
#include "QCManager.hpp"
#include "QCIntgReader.hpp"

Include dependency graph for QCDistMDSystem.cpp:

Go to the source code of this file.

Defines

#define D_INFO_DIM   1
#define D_INFO_SD   0
#define D_INFO_SIZE   3
#define D_NB_REQUESTS   4
#define F_NB_REQUESTS   12

Functions

static void compute_min_max (QCFloatFloat *in, QCFloatFloat *inout, int *len, MPI_Datatype *dptr)
 QCMANAGER_METH_EXPL_INST_DIST_MD (void QCDistMDSystem< QCDCAlgo >::completeDensityMatrices)
 QCMANAGER_METH_EXPL_INST_DIST_MD (void QCDistMDSystem< QCDCAlgo >::completeHamiltonMatrices)
 QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM (QCFloat QCDistMDSystem< QCDCAlgo >::completeFockMatricesAndElecEnergy, TWO_PARAMS(bool, int))
 QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM (void QCDistMDSystem< QCDCAlgo >::init, ONE_PARAM(const std::string &))
 QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM (void QCDistMDSystem< QCDCAlgo >::writeDensityOnFileAscii, ONE_PARAM(const std::string &))
 QCPARAMETER_METH_EXPL_INST (QCFloat QCDistMDSystem< QCDCAlgo >::applyOptimalDamping)


Define Documentation

#define D_INFO_DIM   1
 

Definition at line 54 of file QCDistMDSystem.cpp.

#define D_INFO_SD   0
 

Definition at line 53 of file QCDistMDSystem.cpp.

#define D_INFO_SIZE   3
 

Definition at line 52 of file QCDistMDSystem.cpp.

#define D_NB_REQUESTS   4
 

DEFINES

Definition at line 51 of file QCDistMDSystem.cpp.

#define F_NB_REQUESTS   12
 


Function Documentation

void compute_min_max QCFloatFloat in,
QCFloatFloat inout,
int *  len,
MPI_Datatype *  dptr
[static]
 

Definition at line 1460 of file QCDistMDSystem.cpp.

References QCFloatFloat::frstval, and QCFloatFloat::scndval.

QCMANAGER_METH_EXPL_INST_DIST_MD void QCDistMDSystem< QCDCAlgo >::completeDensityMatrices   ) 
 

QCMANAGER_METH_EXPL_INST_DIST_MD void QCDistMDSystem< QCDCAlgo >::completeHamiltonMatrices   ) 
 

QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM QCFloat QCDistMDSystem< QCDCAlgo >::completeFockMatricesAndElecEnergy  ,
TWO_PARAMS(bool, int) 
 

QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM void QCDistMDSystem< QCDCAlgo >::init  ,
ONE_PARAM(const std::string &) 
 

QCMANAGER_METH_EXPL_INST_DIST_MD_PARAM void QCDistMDSystem< QCDCAlgo >::writeDensityOnFileAscii  ,
ONE_PARAM(const std::string &) 
 

QCPARAMETER_METH_EXPL_INST QCFloat QCDistMDSystem< QCDCAlgo >::applyOptimalDamping   ) 
 


Generated on Sat Jan 28 21:07:32 2006 for QC++ by  doxygen 1.4.4