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g94_protos.h

00001 #ifndef G94_PROTOS_H
00002 #define G94_PROTOS_H
00003 
00004 /*  g94_protos.h
00005  *  
00006  *  Prototypes of Gaussian functions and 
00007  *  Motif Call Backs for Readchk program
00008  */
00009 
00010 /*
00011  * Gaussian subroutines prototypes 
00012  */
00013 
00014 extern "C" {
00015 
00016 extern void fopen_ (integer* iunit, integer* imode, char* fname_for,
00017                     integer* extend, integer* ialloci, integer junk2 );
00018 
00019 extern void fclose_ (integer* fort_iunit, integer* idisp );
00020 
00021 extern void fdump_(void);
00022 
00023 extern void fileio_(integer* ioper, integer* ifilno, integer* len, 
00024                     void* q, integer* ipos);
00025 
00026 extern void getnb6_(integer* nbas6d);     
00027 
00028 extern void setncw_( integer* byte_in_f);
00029 
00030 extern integer itqry_( integer* i_file);
00031 
00032 extern void ilsw_( integer* ioper, integer* i_file, integer* i_what);
00033 
00034 extern void cpyfil_ (integer* ifile1, integer* ifile2, char* buf, integer* len);
00035 
00036 extern integer filnum_( integer* ifile, integer* iunit);
00037 
00038 extern void square_( doublereal* a,  doublereal* b, integer* max, 
00039                      integer* n,integer* k);
00040 
00041 extern void renorm_(logical* ToRawP); // Renormalize coef in B
00042 extern void bprint_(integer* kop,integer* nprims); // print basis set info in /B/
00043 
00044 extern logical cindo_(integer* iout,integer* iprint, integer* iuhf, 
00045                               integer* indo,integer* icntrl, integer* maxit1, integer* maxit2,
00046                integer* iconvg, integer* natoms, integer* icharg, integer* multip, 
00047                            integer* ian, doublereal* c, integer* iattyp,
00048                            integer* ndzdo, integer* iter, doublereal* energy, 
00049                            doublereal* v); // CNDO/INDO calculations
00050 
00051 extern void zdomap_(integer* natoms,integer* ian, integer* iattyp, integer* nbzdo,
00052                                         integer* icharg,integer* multip, integer* imethod,
00053                     integer* naezdo,integer* nbezdo, doublereal* core_ch,
00054                                         integer* ilst_bf_at, integer* ifst_bf_at, integer* iat_bf); 
00055 
00056 extern void coefft_(doublereal* yy, doublereal* zz);
00057 
00058 extern void intgrl_(integer* iout,integer* iprint, integer* imethod, integer* iz,
00059                                         integer* natoms, integer* ian, doublereal* coord, integer* nbzdo,
00060                         doublereal* ss, doublereal* gg, doublereal* gg2, doublereal* gg3,
00061                             integer* ilst_bf_at, integer* ifs_bf_at,
00062                                         doublereal* yy, doublereal* zz);
00063 
00064 extern double ss_(integer* nck, integer* lc, integer* mc, integer* ncl, integer* lc2, 
00065                           doublereal* ek, doublereal* el, doublereal* y, doublereal* z);
00066 
00067 extern double gamass_(doublereal* ek, doublereal* el, integer* n1, integer* n2, 
00068                            doublereal*r, doublereal* y, doublereal* z, integer* k, integer* l);
00069 
00070 extern void harmtr_(doublereal* t, integer* maxl, doublereal* e);
00071 
00072 extern void zdocorm_(integer* iout, integer* iprint, integer* natoms, 
00073                                         integer* nbzdo, integer* imethod,
00074                         doublereal* ss, doublereal* gg, integer* ian,
00075                     integer* ifst_bf_at, integer* ilst_bf_at,
00076                                         doublereal* core_ch, integer* iat_bf,
00077                                         doublereal* ff, doublereal* g1, doublereal* f2);
00078       
00079 extern void     diagdn_(integer* iout, doublereal* ff, doublereal* cmo_a,
00080                                         doublereal* ene_mo_a, integer* nbzdo,
00081                     doublereal* scr1, integer* lscr2, doublereal* scr2,
00082                                         integer* nbzdo2, logical* fl);
00083 
00084 extern void psudag_(logical* tr,logical* fl,integer* nbzdo, integer* naezdo,
00085                                         integer* navzdo,doublereal* zero, doublereal* ff,
00086                     doublereal* cmo_a, doublereal* ene_mo_a,
00087                                         doublereal* scr1, doublereal* anorm);
00088 
00089 extern void formp2_(logical* tr, integer* nbzdo, integer* naezdo,
00090                                         doublereal* cmo_a, doublereal* pa);
00091 
00092 extern void extr34_(integer* iout, integer* iprint, integer* icount,
00093                                         integer* nbzdo, integer* iuhf1, integer* nttzdo,
00094                                         integer* iflag, integer* iextp,
00095                     doublereal* rmsdp, doublereal* pa, doublereal* scr1, doublereal* deltp);
00096 
00097 extern void fform_(integer* iout, integer* iprint, integer* nbzdo, integer* natoms,
00098                                    integer* ian, integer* iattyp,integer* iat_bf, integer* ifst_bf_at,
00099                    doublereal* ss, doublereal* pa, doublereal* pb,
00100                                    doublereal* gg, doublereal* ff, doublereal* energy,
00101                                doublereal* g1, doublereal* f2);
00102 
00103 extern doublereal zdonr_(integer* imethod,integer* natoms, doublereal* core_ch,
00104                                  integer* ian, doublereal* coord, 
00105                                                  doublereal* gg1, doublereal* gg2, doublereal* gg3);
00106 
00107 extern void zdofn_(integer* natoms, doublereal* core_ch, doublereal* coord,
00108                                    doublereal* force);
00109 
00110 extern void formp_(logical* tr,integer* nbzdo, integer* nbzdo2,
00111                                    integer* naezdo, doublereal* cmo_a, doublereal* pa);
00112 
00113 extern void ovlp_(integer* iout,integer* iprint,doublereal* s,integer* isdim, integer* itrans,
00114                   integer* ipurd1, integer* ipurf1, integer* ipurd2, integer* ipurf2,
00115                   doublereal* v, integer* mdv);
00116 
00117 extern void vibfrq_(integer* iout, integer* iprint, integer* natoms, 
00118                                         integer* multip, integer* ian, doublereal* c, integer* nat3,
00119                                         doublereal* ffx, doublereal* ddip,
00120                     logical* dopol, doublereal* dpolar, logical* dovcd, doublereal* aat,
00121                                         doublereal* atmass, doublereal* orthog, doublereal* vv, 
00122                                         doublereal* vecout, doublereal* trialv, doublereal* e2, 
00123                                         doublereal* table, doublereal* phycon, logical* ifatm, logical* ifwrt, 
00124                                         doublereal* symms, integer* nvib, integer* nimag, 
00125                                         integer* ipg, integer* maxnz, integer* nz, integer* iz, integer* ianz, 
00126                                         integer* iproj, doublereal* fx, doublereal* scrmat, 
00127                                         doublereal* tuser, doublereal* puser, doublereal* fcscal, 
00128                                         doublereal* gen, doublereal* htherm, doublereal* gtherm, 
00129                                         doublereal* trot, doublereal* tanirc,
00130                     logical* dored, logical* rdcrd,
00131                                         integer* izred, doublereal* value, integer* ntred, 
00132                                         integer* ntbond,integer* ntang, integer* ntdih, integer* ntrrot,
00133                                         doublereal* v, integer* mdv);
00134 
00135 /* see the detailed description in denbas.F */
00136 
00137 #if GAUSSVER == 98
00138 extern void denbas_(integer* iout,integer* icalc,integer* idgst,
00139         integer* mindrv,integer* maxdrv,integer* minmlt,integer* maxmlt,
00140     integer* icnbeg,integer* icnend, integer* idena,doublereal* dena, doublereal* denb,
00141     integer* iscf, integer* nbasis, integer* nmatd, integer* nbt,
00142         doublereal* c, logical* useatt, integer* iattyp, doublereal* wtgrid, integer* natoms,  /* Atomic coordinates, weights of charges on the grid  */ 
00143         doublereal* cgrid, integer* ngrid,              /* Coordinates of grid points and number of points in the grid */
00144         doublereal* val, doublereal* valmat, doublereal* accinp,
00145         integer* isymcn, integer* nop, integer* neqshl, doublereal* rotop, /*symmetry stuff */
00146         integer* iprint, integer* ipflag, logical* allowp, logical* dospar,
00147         integer* i_meg, doublereal* v_meg, integer* lenmeg);
00148 #endif
00149 
00150 /* see the detailed description in  fofdir.F */
00151 #if GAUSSVER == 94
00152 extern void fofdir_(integer* iprint, integer* iopcl, integer* icntrl,
00153                         integer* iraf, integer* ipflag, logical* allowp,  /* PRISM parameters */
00154                                         integer* icnbeg, integer* icnend, 
00155                                         logical* addh, logical* initf, logical* dopurf, 
00156                                         doublereal* accdes, doublereal* scahfx, 
00157                                         integer* nmat, integer* nmats, integer* nmatt, 
00158                                         integer* nbasis, integer* ntt, 
00159                 integer* isym2e, integer* nsymop, integer* nopab, 
00160                 doublereal* neqatm, doublereal* neqshl, doublereal* rotop, doublereal* neqbas,
00161             doublereal* ha, doublereal* hb, 
00162                 doublereal* pza, doublereal* pzb, doublereal* pa, doublereal* pb, 
00163                 doublereal* fa, doublereal* fb, doublereal* fda, doublereal* fdb, 
00164                 integer* natoms, doublereal* c, logical* frozen, 
00165             doublereal* fxyz, doublereal* ffxyz, 
00166                 doublereal* r03, doublereal* r1, doublereal* r2, 
00167                 integer* mxcore, doublereal* core);
00168 #elif GAUSSVER == 98
00169 extern void fofdir_(integer* iout, integer* iprint, integer* ihmeth,
00170                                         integer* iopcl, integer* icntrl,
00171                         integer* iraf, integer* ipflag, logical* allowp,  /* PRISM parameters */
00172                                         integer* icnbeg, integer* icnend, 
00173                                         logical* addh, logical* initf, logical* dopurf, 
00174                                         doublereal* accdes, doublereal* scahfx, 
00175                                         integer* nmat, integer* nmats, integer* nmatt, 
00176                                         integer* nbasis, 
00177                 integer* isym2e, integer* nsymop, integer* nopab, 
00178                 doublereal* neqatm, doublereal* neqshl, doublereal* rotop, doublereal* neqbas,
00179             doublereal* ha, doublereal* hb, 
00180                 doublereal* pza, doublereal* pzb, doublereal* pa, doublereal* pb, 
00181                 doublereal* fa, doublereal* fb, doublereal* fda, doublereal* fdb, 
00182                 integer* natoms, integer* ian, doublereal* c, logical* useatt, integer* iattyp,
00183                 logical* frozen, doublereal* fxyz, doublereal* ffxyz,
00184                 integer* lensav, integer* nsaved, 
00185                 doublereal* r03, doublereal* r1, doublereal* r2, 
00186                 integer* mdv, doublereal* core);
00187 #elif GAUSSVER == 98
00188 
00189 
00190 #endif
00191 
00192 extern void fofmem_(integer* iprint, integer* iopt,
00193                                         logical* initf, logical* dopurf, integer* isym2e,
00194                                         integer* nbasis,integer* nmat, integer* nmats,
00195                     integer* nsymop,integer* neqbas, integer* ij,
00196                                         doublereal* da, doublereal* db, 
00197                                         doublereal* r1, doublereal* r2, doublereal* r3,
00198                                         doublereal* fa, doublereal* fb,
00199                                         doublereal* v, integer* mdv);
00200 
00201 
00202 
00203 extern integer intowp_(integer* n_ints);
00204 
00205 extern logical inv1_(doublereal* a, integer* n, integer* is,
00206                                      integer* iad1, integer* iad2, doublereal* d,
00207                                  integer* mda, doublereal* det); 
00208 
00209 extern void dodiag_(integer* n, integer* m,
00210                                  doublereal* a, doublereal* b, 
00211                                  doublereal* aa,doublereal* bb);
00212 
00213 extern void rootmt_(doublereal* a, doublereal* b, doublereal* aa, doublereal* bb,
00214                                         integer* mdim, integer* nbas, integer* inv);
00215 
00216 extern void regraf_(integer* itype, integer* nbasis,
00217                 doublereal* r0, doublereal* r1, doublereal* r2, doublereal* r3,
00218                 doublereal* v, integer* mdv);
00219 
00220 }
00221 
00222 
00223 
00224 #endif /* !G94_PROTOS_H */
00225     
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