QCFortran.hpp File Reference

#include "QCCommon.hpp"

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Defines

#define QCFortran(name)   F77_FUNC(name,name)

Typedefs

typedef long ftnlen

Functions

void cgfam_ (const int *n, QCFloat *x, QCFloat *f, const QCFloat *g, const QCFloat *d, const QCFloat *gold, int *iprint, const QCFloat *eps, const QCFloat *w, int *iflag, int *irest, const int *method, bool *finish)
void dmng_ (const int &n, const QCFloat *scaleVector, QCFloat *x, const QCFloat &f, const QCFloat *g, int *workingArray1, const int &workingArray1Size, const int &workingArray2Sise, QCFloat *workingArray2, int *workingArray3, char *task)
void dspevd_ (const char *, const char *, const int *, const QCFloat *, QCFloat *, QCFloat *, const int *, QCFloat *, const int *, int *, const int *, int *)
void fillexhalf_ (const int *, const QCFloat *, QCFloat *)
int ilaenv_ (const int &, const char *, const char *, const int &, const int &, const int &, const int &, ftnlen, ftnlen)
void overlp_ (const int &atomicNbZB, const int &nbOAOfB, const int &quantumNumberNB, const QCFloat &dzetaSB, const QCFloat &dzetaPB, const QCFloat &dzetaDB, const QCFloat &xCoordB, const QCFloat &yCoordB, const QCFloat &zCoordB, const QCFloat *ExpHalfVectorB, const int &atomicNbZA, const int &nbOAOfA, const int &quantumNumberNA, const QCFloat &dzetaSA, const QCFloat &dzetaPA, const QCFloat &dzetaDA, const QCFloat &xCoordA, const QCFloat &yCoordA, const QCFloat &zCoordA, const QCFloat *ExpHalfVectorA, const QCFloat &rAB, QCFloat *overlapSABElems)
void repul_ (const int &compressedFormatInt, const int &atomicNbZB, const int &nbCalculatedOAOfB, const QCFloat &ro0B, const QCFloat &ro1B, const QCFloat &ro2B, const QCFloat &D1B, const QCFloat &D2B, const QCFloat &xCoordB, const QCFloat &yCoordB, const QCFloat &zCoordB, const int &atomicNbZ, const int &nbCalculatedOAOfA, const QCFloat &ro0A, const QCFloat &ro1A, const QCFloat &ro2A, const QCFloat &D1A, const QCFloat &D2A, const QCFloat &xCoordA, const QCFloat &yCoordA, const QCFloat &zCoordA, const QCFloat &rAB, QCFloat *repElems)
void setulb_ (const int &n, const int &m, QCFloat *x, const QCFloat *l, const QCFloat *u, const int *nbd, const QCFloat &f, const QCFloat *g, const QCFloat &factr, const QCFloat &pgtol, QCFloat *wa, int *iwa, char *task, const int *iprint, char *csave, int *lsave, int *isave, QCFloat *dsave)


Define Documentation

#define QCFortran name   )     F77_FUNC(name,name)
 

f77 function name mangling

Definition at line 43 of file QCFortran.hpp.

Referenced by QCRepInterElec::computeElems(), QCOverlapGtr< TPMatrix >::computeElemsAux(), and QCOverlapGtr< TPMatrix >::FillExpHalfVector().


Typedef Documentation

typedef long ftnlen
 

Definition at line 51 of file QCFortran.hpp.


Function Documentation

void cgfam_ const int *  n,
QCFloat x,
QCFloat f,
const QCFloat g,
const QCFloat d,
const QCFloat gold,
int *  iprint,
const QCFloat eps,
const QCFloat w,
int *  iflag,
int *  irest,
const int *  method,
bool *  finish
 

Conjugate Gradient methods for solving unconstrained nonlinear optimization problems.

void dmng_ const int &  n,
const QCFloat scaleVector,
QCFloat x,
const QCFloat f,
const QCFloat g,
int *  workingArray1,
const int &  workingArray1Size,
const int &  workingArray2Sise,
QCFloat workingArray2,
int *  workingArray3,
char *  task
 

The BFGS algorithm of the PORT library.

void dspevd_ const char *  ,
const char *  ,
const int *  ,
const QCFloat ,
QCFloat ,
QCFloat ,
const int *  ,
QCFloat ,
const int *  ,
int *  ,
const int *  ,
int * 
 

The dspevd subroutine from the Lapack library. It's the Divide and Conquer version and the packed format is used for the storage of the matrix.

void fillexhalf_ const int *  ,
const QCFloat ,
QCFloat
 

Fill of a local array. It's used in fortran for the overlap integrals calculation.

int ilaenv_ const int &  ,
const char *  ,
const char *  ,
const int &  ,
const int &  ,
const int &  ,
const int &  ,
ftnlen  ,
ftnlen 
 

Determine the Block Size for Block Algorithms.

void overlp_ const int &  atomicNbZB,
const int &  nbOAOfB,
const int &  quantumNumberNB,
const QCFloat dzetaSB,
const QCFloat dzetaPB,
const QCFloat dzetaDB,
const QCFloat xCoordB,
const QCFloat yCoordB,
const QCFloat zCoordB,
const QCFloat ExpHalfVectorB,
const int &  atomicNbZA,
const int &  nbOAOfA,
const int &  quantumNumberNA,
const QCFloat dzetaSA,
const QCFloat dzetaPA,
const QCFloat dzetaDA,
const QCFloat xCoordA,
const QCFloat yCoordA,
const QCFloat zCoordA,
const QCFloat ExpHalfVectorA,
const QCFloat rAB,
QCFloat overlapSABElems
 

The overlap integrals calculation between atoms A and B. 8 first parameters for second atom : B, 8 following parameters for the first atom : A, Be careful, the order of the parameter is inverted since the first atom in the signature of the function has the faster indice variation.

Parameters:
rAB  the distance
overlapSABElems  the array of results

void repul_ const int &  compressedFormatInt,
const int &  atomicNbZB,
const int &  nbCalculatedOAOfB,
const QCFloat ro0B,
const QCFloat ro1B,
const QCFloat ro2B,
const QCFloat D1B,
const QCFloat D2B,
const QCFloat xCoordB,
const QCFloat yCoordB,
const QCFloat zCoordB,
const int &  atomicNbZ,
const int &  nbCalculatedOAOfA,
const QCFloat ro0A,
const QCFloat ro1A,
const QCFloat ro2A,
const QCFloat D1A,
const QCFloat D2A,
const QCFloat xCoordA,
const QCFloat yCoordA,
const QCFloat zCoordA,
const QCFloat rAB,
QCFloat repElems
 

Calculation of the bielectronic repulsion integrals between A and B. parameters 2 to 11 for second atom : B, parameters 12 to 21 for the first atom : A, Be careful, the order of the parameter is inverted since the first atom in the signature of the function has the faster indice variation.

Parameters:
compressedFormatInt  1 if you just want an ss vector for A in a single stride.
rAB  the distance
repElems  the array of results

void setulb_ const int &  n,
const int &  m,
QCFloat x,
const QCFloat l,
const QCFloat u,
const int *  nbd,
const QCFloat f,
const QCFloat g,
const QCFloat factr,
const QCFloat pgtol,
QCFloat wa,
int *  iwa,
char *  task,
const int *  iprint,
char *  csave,
int *  lsave,
int *  isave,
QCFloat dsave
 

The L-BFGS algorithm by Nocedal, version 1.2.


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