125 Results(
int nbAtomParam,
int nbStepsParam);
176 void update(
int index,
double rho,
double value = 0.0 );
204 double get(
int index,
int type);
211 double*
get(
int type);
Contains parameters of the instance.
Class designed to store Gradient related values and provide some utilities concerning those.
Definition LocalData.h:61
void intermolecular(bool check, int pos)
Function used to threads values together.
Definition Results.cpp:262
~Results()
Destructor.
Definition Results.cpp:118
bool * intermolecularCheck
TO DOCUMENT.
Definition Results.h:102
double get(int index, int type)
Gets the indicated value and given index.
Definition Results.cpp:268
int nbAtom
Number of atom focused.
Definition Results.h:73
void updateCube(int index, LocalData &data, double &rho, double &lambda)
Function used to update the cube values using index and the vectors' norms.
Definition Results.cpp:163
double sumdgInter
result of the dgInter integration over the grid
Definition Results.h:105
static const int DGSIE
TO DOCUMENT.
Definition Results.h:193
double * cubeRho
TO DOCUMENT.
Definition Results.h:94
void updateCubeFC(int index, LocalData &data)
Function used to update the cube values with basis change using index and the vectors' norms.
Definition Results.cpp:188
Results(int nbAtomParam, int nbStepsParam)
Basic constructor.
Definition Results.cpp:57
void updateAtom(int i, LocalData &data)
Function used to update the atom values using index and the vectors' norms.
Definition Results.cpp:203
double getsumdgInter()
returns the sumdgInter grid integration property
Definition Results.cpp:363
unsigned int nbThreads
The number of threads for the current run.
Definition Results.h:116
void updateCubePauli(int index, double &self)
Function used to store self descriptor for current grid node.
Definition Results.cpp:147
void setscoreInterac(double newvalue)
Set the scoreInterac grid integration property.
Definition Results.cpp:395
int getNbAtom()
Returns the number of atom.
Definition Results.cpp:141
double * cubedeltaGIntraFC
Promolecular cube to store deltag INTRA with basis change.
Definition Results.h:87
double ** sumDeltaGInterAtom
TO DOCUMENT.
Definition Results.h:113
double * cubedeltaGIntra
Promolecular cube to store deltag INTRA.
Definition Results.h:81
double * cubeRDG
TO DOCUMENT.
Definition Results.h:97
void sum()
Function used to threads values together.
Definition Results.cpp:230
double * cubedeltaGInterFC
Promolecular cube to store deltag INTER with basis change.
Definition Results.h:90
double * cubedeltaGInter
Promolecular cube to store deltag INTER.
Definition Results.h:84
static const int DKSIE
TO DOCUMENT.
Definition Results.h:196
double getscoreInterac()
returns the scoreInterac grid integration property
Definition Results.cpp:370
int fullSize
Full number of iteration in the main loop.
Definition Results.h:76
bool * getShouldPrint()
Gets the indicated values of intermolecular checking.
Definition Results.cpp:356
void update(int index, double rho, double value=0.0)
Function used to update the values using a given value.
Definition Results.cpp:216
void setsumdgInter(double *newvalue)
Set the sumdgInter grid integration property.
Definition Results.cpp:377
double scoreInterac
result of the dgInter*rho^4/3, integration over the grid
Definition Results.h:108