g94_globals.h

/* $ID: g94_globals.h
 *
 * Global variables of Gaussian-94
 * for HARLEM and other program using Gaussian
 */

#ifndef G94_GLOBALS_H
#define G94_GLOBALS_H

#ifdef __cplusplus
extern "C" {
#endif


#include "f2c.h"

#if defined(GAUSS94)
#define GAUSSVER 94
#else
#define GAUSSVER 98
#endif
/* GAUSSIAN Chk-point files numbers:  Description is in L1.F */

#ifdef  DEFMAXATM
const int MAXATM  = DEFMAXATM;
#else
#if GAUSSVER == 94
/* default for G94 */
  const int MAXATM = 1000;
#else
/* default for G98 */
  const int MAXATM = 20000;
#endif
#endif

const int MAXAT1 = MAXATM+1;

#ifdef  DEFMAXSHL
  const int MAXSHL  = DEFMAXSHL;
#else
#if GAUSSVER == 94
  /* default for G94 */
  const int MAXSHL = 2500;
#else
  /* default for G98 */
  const int MAXSHL = 20000;
#endif
#endif

const int MAXPRM = 3*MAXSHL;
const int MAXSH1 = MAXSHL+1;

#ifdef  DEFMAXNZ
const int MAXNZ = DEFMAXNZ;
#else
#if GAUSSVER == 94
  /* default for G94 */
  const int MAXNZ = 1200;
#else
  /* default for G98  */
  const int MAXNZ = 20000;
#endif
#endif

#if GAUSSVER == 94
const int  MAXSUB = 40;
const int  MAXDIR = 80*sizeof(int);
#else
const int  MAXSUB = 40;
const int  MAXDIR = 80*sizeof(int);
#endif

/* GAUSSIAN COMMON DEFINITIONS */

typedef struct {             // description in L1.F
  integer    natoms;         
  integer    icharge;        
  integer    multip;         
  integer    nae;            
  integer    nbe;            
  integer    ne;             
  integer    nbasis;         
#if GAUSSVER == 94
  integer    ian[MAXAT1];    
#else
  integer    ian[MAXATM];    
#endif 
  doublereal atmchg[MAXATM]; 
  doublereal c[MAXATM][3];   


#if GAUSSVER == 98
  integer    iattyp[MAXATM];  
  doublereal atchmm[MAXATM];
#endif
} mol_type;

struct b_type{
  doublereal exx[MAXPRM];
  doublereal c1[MAXPRM];
  doublereal c2[MAXPRM];
  doublereal c3[MAXPRM];
  doublereal x[MAXSHL];
  doublereal y[MAXSHL];
  doublereal z[MAXSHL];
  integer    jan[MAXSHL];
  integer    shella[MAXSHL];
  integer    shelln[MAXSHL];
  integer    shellt[MAXSHL];
  integer    shellc[MAXSHL];
  integer    aos[MAXSHL];
  integer    aon[MAXSHL];
  integer    nshell;
  integer    maxtyp;
};

typedef struct
{
        integer maxm[2];
} maxmem_type;


typedef struct {
  doublereal scale[MAXSHL];
} scale_type;

//      COMMON /B/

//      EXX    ... CONTAINS THE GUASSIAN EXPONENTS FOR ALL THE
//                 THE PRIMITIVE SHELLS.  THE ARRAY SHELLA
//                 CONTAINS POINTERS INTO EXX FOR THE VARIOUS
//                 PRIMITIVE SHELLS.
//      C1     ... CONTAINS THE S COEFFICIENTS FOR ALL THE PRIMITIVE
//                 SHELLS.  INDEXED BY SHELLA.
//      C2     ... CONTAINS THE P COEFFICIENTS FOR THE PRIMITIVE
//                 SHELLS.  INDEXED BY SHELLA.
//      C3     ... THIS ARRAY REALLY CONSISTS OF 3 SUB-ARRAYS
//                 (EACH 400 WORDS LONG) THAT CONTAIN THE
//                 D AND F COEFFICIENTS PLUS THE D AND F
//                 POINTER TABLE FOR D AND F TYPE SHELLS.
//                 THESE ARRAYS ARE C3, C4 AND SHLADF, RESPECTIVELY.
//      X      ... THE X-CARTESIAN COORDINATE FOR EACH OF THE
//                 PRIMITIVE SHELLS.
//      Y      ... THE Y-CARTESIAN COORDINATE FOR EACH OF THE
//                 PRIMITIVE SHELLS.
//      Z      ... THE Z-CARTESIAN COORDINATE FOR EACH OF THE
//                 PRIMITIVE SHELLS.
//      JAN    ... Number of the center associated with each shell.
//      SHELLA ... SHELLA(I) CONTAINS THE STARTING LOCATION
//                 WITHIN (EXX,C1,C2) OF THE DATA
//                 (EXPONENTS, S-COEFFICIENTS, P-COEFFICIENTS)
//                 FOR THE I-TH PRIMITIVE SHELL.
//      SHELLN ... SHELLN(I) CONTAINS THE NUMBER OF PRIMITIVE
//                 GAUSSIANS IN THE I-TH PRIMITIVE SHELL.
//      SHELLT ... CONTAINS THE MAXIMUM ANGULAR QUANTUM NUMBER
//                 OF THE I-TH SHELL.
//      SHELLC ... CONTAINS THE SHELL CONSTRAINT FOR THE I-TH
//                 SHELL (SEE TABLE BELOW).
//      AOS    ... AOS(I) GIVES THE STARTING ATOMIC ORBITAL BASIS
//                 FUNCTION NUMBER (IE NUMBER WITHIN THE LIST
//                 OF ATOMIC ORBITAL BASIS FUNCTIONS) OF THE
//                 I-TH SHELL.  NOTE THAT AOS IS ALWAYS FILLED
//                 AS THOUGH THE SHELL CONTAINED ALL POSSIBLE
//                 LOWER ANGULAR MOMENTUM FUNCTIONS.  SEE ROUTINE
//                 GenBas FOR DETAILS ON HOW AOS IS FILLED.
//      AON    ... Name of the shell (e.g. 2SI, 5D, 10F).
//      NSHELL ... THE NUMBER OF PRIMITIVE SHELLS.
//      MAXTYP ... THE HIGHEST ANGULAR QUANTUM NUMBER PRESENT
//                 IN THE BASIS.

//      THE FOLLOWING TABLE SUMMARIZES THE RELATIONSHIP BETWEEN
//      SHELLT AND SHELLC.

//      =========================================
//      TYPE   FUNCTIONS          SHELLT   SHELLC
//      =========================================
//        S     S                     0        0
//       SP     S PX PY PZ            1        0
//      SPD     S PX PY PZ            2        0
//              XX YY ZZ XY XZ YZ
//        P     PX PY PZ              1        1
//        D     XX YY ZZ XY XZ YZ     2        2
//        F     XXX YYY ZZZ XYY       3        2
//              XXY XXZ XZZ YZZ
//              YYZ XYZ
//      =========================================



typedef struct {
  integer nchain;
  integer idum;
} nchain_type;

typedef struct {
  integer iunit[20]; // see description in L1.F
} munit_type;


//       COMMON/MUNIT/ IUNIT(20)

//       DEFINES THE UNIT NUMBERS FOR ALL EXTERNAL DATA FILES NEEDED
//       BY GAUSSIAN.  IUNIT IS INITIALIZED BY SUBROUTINE DEFUNT IN
//       LINK 1.
//       THE PURPOSE OF THIS COMMON IS TO CENTRALIZE THE DEFINITIONS
//       OF THE FORTRAN LOGICAL UNITS REQUIRED IN THE GAUSSIAN SYSTEM.
//       THUS, IF IT IS EVER NECESSARY TO CHANGE TO DIFFERENT LOGICAL
//       UNITS ON ANOTHER MACHINE, ONE SHOULD BE ABLE TO MERELY
//       CHANGE THE DEFINITIONS IN DEFUNT.


//       =================================================================
//       IUNIT( )            USE
//       =================================================================
//          1           NOT USED.
//          2           PRIMARY FORTRAN INPUT (internal input file).
//          3           PRIMARY FORTRAN PRINTED OUTPUT.
//          4           PRIMARY FORTRAN PUNCHED OUTPUT.
//          5           NOT USED.
//          6           NOT USED.
//          7           NTRAN unit for the read-write file.
//                      Effectively hard-wired to 1 everywhere.
//          8           Fortran I/O unit for DRT information.  See L806
//                      for details.  Not used in standard SDGuga routes.
//          9           CHECK-POINT FILE.
//          12          INTEGRALS.
//          13          Sorted AO integrals.
//          16          D2E UNIT.
//          17          Output unit for the archive entry.  Not used under
//                      VAX/VMS or Cray/COS.
//          18          ECP formula tape unit.
//          19          Polyatom integral tape unit.
//      ==================================================================


typedef struct {
  doublereal  phycon[30];
} phycon_type;

//       COMMON /PHYCON/ PHYCON(30)
//
//       THIS COMMON BLOCK HOLDS THE VALUES OF THE PHYSICAL CONSTANTS
//       WHICH ARE USED IN THE PROGRAM.  IT IS INITIALIZED BY SUBROUTINE
//       PHYFIL IN LINK1 WHICH ALSO DOCUMENTS THE SOURCES FOR THE NUMBERS.
//
//       PHYCON( 1) ... TOANG,  ANGSTROMS PER BOHR
//       PHYCON( 2) ... TOKG,   KILOGRAMS PER AMU
//       PHYCON( 3) ... TOE,    ESU PER ELECTRON CHARGE
//       PHYCON( 4) ... PLANK,  PLANK CONSTANT
//       PHYCON( 5) ... AVOG,   AVOGADRO NUMBER
//       PHYCON( 6) ... JPCAL,  JOULES PER CALORIE
//       PHYCON( 7) ... TOMET,  METRES PER BOHR
//       PHYCON( 8) ... HARTRE, JOULES PER HARTRE
//       PHYCON( 9) ... SLIGHT, SPEED OF LIGHT
//       PHYCON(10) ... BOLTZ,  BOLTZMAN CONSTANT
//       PHYCON(11) ... Fine structure constant.
//       PHYCON(12) ... EMKG, Electron mass in KG.
//       PHYCON(13) ... NOT USED AT PRESENT


typedef struct {
  integer  iop[50];
} iop_type;

typedef struct {
  integer  nsubst;
  integer  ipdsub;
  integer  linkn  [MAXSUB];
  integer  lendir [MAXSUB];
  integer  linkd  [MAXSUB][MAXDIR];
} substn_type;

typedef struct {
  doublereal tstart[3];
  doublereal tstop[3];
  doublereal elapsd[3];
 } clcks_type;

typedef struct {
  integer killnk;
  integer kilcnt;
  integer refcnt;
  integer kill;
  integer numprc;
  integer klpd1[2];
  doublereal jobtim;
 } kjob_type;

typedef struct {
   logical debug;
   integer ntrout;
} ntr002_type;

typedef struct {
  integer ispect;
  integer lspect;
  integer nrorb;
  integer noa;
  integer nva;
  integer nob;
  integer nvb;
  integer noaob;
  integer noava;
  integer noavb;
  integer nobva;
  integer nobvb;
  integer nvavb;
  integer noa2;
  integer noa3;
  integer nob2;
  integer nob3;
  integer nva2;
  integer nva3;
  integer nvb2;
  integer nvb3;
  integer novaa;
  integer novab;
  integer novbb;
  integer maxbuc;
  integer ieval;
  integer ioab;
  integer loab;
} orb_type;

typedef struct {
  integer idb1;
  integer idb2;
  integer idb3;
  integer idb4;
  integer idb5;
  integer idb6;
  integer idb7;
  integer idb8;
  integer idb9;
  integer idb10;
  integer idb11;
  integer idb12;
  integer idb13;
  integer idb14;
  integer idb15;
  integer idb16;
  integer idb17;
  integer idb18;
  integer idb19;
  integer idb20;
  integer idb21;
  integer iad1;
  integer iad2;
  integer iad3;
  integer ias1;
  integer ias2;
  integer iwd1;
  integer iwd2;
  integer iwd3;
  integer iws1;
  integer iws2;
  integer iscr1;
  integer iscr2;
  integer iscr3;
  integer iscr4;
  integer iscr5;
  integer iscr6;
  integer iscr7;
  integer iscr8;
  integer iscr9;
  integer iscr10;
  integer iscr11;
  integer iscr12;
  integer iscr13;
  integer iscr14;
  integer iscr15;
  integer iscr16;
  integer iscr17;
  integer iscr18;
  integer iscr19;
} bucknr_type;

typedef struct {
  integer in;   
  integer iout;
  integer ipunch;
} io_type;

typedef struct {
  integer nsymop;
  integer nreps;
  integer lblrep[32];
  doublereal chrtbl[16][10];
  doublereal symops[10][9];
  integer iprmut[10][MAXATM];
} repcom_type;

typedef struct {
  integer ismode;
  integer mode;
  integer istat;
  integer last;
  integer ntx;
  integer iux[5];
  integer icon;
  integer nrpext;
  integer knit1;
  integer knit2;
  integer ibase;
  integer ibasd[2];
  integer dbase;
  integer dbasd[2];
  integer ireset[2];
  integer iq;
  integer ifil;
  integer intcnt;
  integer itotal;
  integer limint;
  integer nwpi;
  integer nwiib;
  integer isym2e;
} ibf_type;

#ifdef GAU_MAIN

int      f77argc  = 0;     /*   command line arguments          */
char*    f77argv  =NULL;   /*   for fortran getarg and iargc    */

#else

extern int     f77argc ;     /*   command line arguments          */
extern char*   f77argv ;     /*   for fortran getarg and iargc    */

#endif

#if defined(GAUSSVER)

/* Gaussian COMMONS */

extern mol_type     mol_;
extern integer      info_[20];  // see description in L1.F
extern nchain_type  nchain_;
extern munit_type   munit_;
extern phycon_type  phycon_;
extern iop_type     iop_;
extern substn_type  substn_;
extern clcks_type   clcks_;
extern kjob_type    kjob_;
extern ntr002_type  ntr002_;
extern b_type       b_;
extern b_type       b2_;
extern orb_type     orb_;
extern bucknr_type  bucknr_;
extern io_type      io_;
extern repcom_type  repcom_;
extern ibf_type     ibf_;
extern scale_type   scale_;
extern maxmem_type  maxmem_;

#endif

#ifdef __cplusplus
        }
#endif


#endif  /* End G94_GLOBALS_H */

---