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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) |