Bug List

Global Vgrid_writeUHBD (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, char *title, double *pvec)

This routine does not respect partition information

Global Vpmg_printColComp (Vpmg *thee, char path[72], char title[72], char mxtype[3], int flag)

Can this path variable be replaced with a Vio socket?

Global Vacc_fastMolAcc (Vacc *thee, double center[VAPBS_DIM], double radius)

This routine has a slight bug which can generate very small internal regions of high dielectric (thanks to John Mongan and Jess Swanson for finding this)

Global Vacc_molAcc (Vacc *thee, double center[VAPBS_DIM], double radius)

This routine has a slight bug which can generate very small internal regions of high dielectric (thanks to John Mongan and Jess Swanson for finding this)

Global Vgreen_helmholtz (Vgreen *thee, int npos, double *x, double *y, double *z, double *val, double kappa)

Not implemented yet

Global Vgreen_helmholtzD (Vgreen *thee, int npos, double *x, double *y, double *z, double *gradx, double *grady, double *gradz, double kappa)

Not implemented yet

Global Vpbe_ctor2 (Vpbe *thee, Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double gamma, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens)

The focusing flag is currently not used!!

Global Bmat_printHB (Bmat *thee, char *fname)

Hardwired to only handle the single block symmetric case.

Global Vfetk_dumpLocalVar ()

This function is not thread-safe

Global Vfetk_externalUpdateFunction (SS **simps, int num)

This function is not thread-safe.

Global Vfetk_fillArray (Vfetk *thee, Bvec *vec, Vdata_Type type)

Several values of type are not implemented

Global Vfetk_PDE_ctor (Vfetk *fetk)

Not thread-safe

Global Vfetk_PDE_ctor2 (PDE *thee, Vfetk *fetk)

Not thread-safe

Global Vfetk_PDE_delta (PDE *thee, int type, int chart, double txq[], void *user, double F[])

This function is not thread-safe

Global Vfetk_PDE_DFu_wv (PDE *thee, int key, double W[], double dW[][VAPBS_DIM], double V[], double dV[][VAPBS_DIM])

This function is not thread-safe

Global Vfetk_PDE_Fu (PDE *thee, int key, double F[])

This function is not thread-safe

This function is not implemented (sets error to zero)

Global Vfetk_PDE_Fu_v (PDE *thee, int key, double V[], double dV[][VAPBS_DIM])

This function is not thread-safe

Global Vfetk_PDE_initElement (PDE *thee, int elementType, int chart, double tvx[][VAPBS_DIM], void *data)

This function is not thread-safe

Global Vfetk_PDE_initFace (PDE *thee, int faceType, int chart, double tnvec[])

This function is not thread-safe

Global Vfetk_PDE_initPoint (PDE *thee, int pointType, int chart, double txq[], double tU[], double tdU[][VAPBS_DIM])

This function is not thread-safe

This function uses pre-defined boudnary definitions for the molecular surface.

Global Vfetk_PDE_Ju (PDE *thee, int key)

This function is not thread-safe.

Global Vfetk_PDE_markSimplex (int dim, int dimII, int simplexType, int faceType[VAPBS_NVS], int vertexType[VAPBS_NVS], int chart[], double vx[][VAPBS_DIM], void *simplex)

This function is not thread-safe

Global Vfetk_PDE_u_D (PDE *thee, int type, int chart, double txq[], double F[])

This function is hard-coded to call only multiple-sphere Debye-Hü functions.

This function is not thread-safe.

Global Vfetk_PDE_u_T (PDE *thee, int type, int chart, double txq[], double F[])

This function is not thread-safe.

Global Vfetk_write (Vfetk *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, Bvec *vec, Vdata_Format format)

Some values of format are not implemented

Global Vpee_markRefine (Vpee *thee, AM *am, int level, int akey, int rcol, double etol, int bkey)

This function is no longer up-to-date with FEtk and may not function properly

Global energyFE (NOsh *nosh, int icalc, Vfetk *fetk[NOSH_MAXCALC], int *nenergy, double *totEnergy, double *qfEnergy, double *qmEnergy, double *dielEnergy)

"calcenergy 2" does not work

Global initFE (int icalc, NOsh *nosh, FEMparm *feparm, PBEparm *pbeparm, Vpbe *pbe[NOSH_MAXCALC], Valist *alist[NOSH_MAXMOL], Vfetk *fetk[NOSH_MAXCALC])

THIS FUNCTION IS HARD-CODED TO SOLVE LRPBE

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