/* setupg.f -- translated by f2c (version 19950314). You must link the resulting object file with the libraries: -lF77 -lI77 -lm (in that order) */ #include "f2c.h" /* Common Block Declarations */ struct { char argz[512]; } argz_; #define argz_1 argz_ struct { doublereal zs[107], zp[107], zd[107]; } expont_; #define expont_1 expont_ struct { integer nztype[107], mtype[30], ltype; } natype_; #define natype_1 natype_ struct { doublereal cc[360] /* was [60][6] */, zz[360] /* was [60][6] */; } temp_; #define temp_1 temp_ /* Table of constant values */ static integer c__9 = 9; static integer c__1 = 1; /* Subroutine */ int setupg_(void) { /* System generated locals */ integer i__1; doublereal d__1; /* Builtin functions */ integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen), e_wsle(void); /* Subroutine */ int s_stop(char *, ftnlen); /* Local variables */ static doublereal allc[60] /* was [6][5][2] */, allz[60] /* was [6][5][ 2] */; static integer i, j, k, l, ia, ib, ni; static doublereal xi; static integer nqn; /* Fortran I/O blocks */ static cilist io___9 = { 0, 6, 0, 0, 0 }; /* COMDECK SIZES */ /************************************************************************ ****/ /* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. **/ /* **/ /* THERE ARE ONLY PARAMETERS THAT THE PROGRAMMER NEED SET: **/ /* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) **/ /* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. **/ /* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) **/ /* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) **/ /* **/ /* **/ /************************************************************************ ****/ /* **/ /* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER **/ /* **/ /************************************************************************ ****/ /* **/ /* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS **/ /* **/ /* NAME DEFINITION **/ /* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. **/ /* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. **/ /* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. **/ /* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. **/ /* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. **/ /* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. **/ /* MAXHES AREA OF HESSIAN MATRIX **/ /************************************************************************ ****/ /************************************************************************ ****/ /* FOR SHORT VERSION USE LINE WITH NMECI=1, FOR LONG VERSION USE LINE **/ /* WITH NMECI=10 **/ /************************************************************************ ****/ /* PARAMETER (NMECI=1, NPULAY=1) */ /************************************************************************ ****/ /* DECK MOPAC */ /* next line added for Unix implementation for command line arguments */ /* SET-UP THE STEWART'S STO-6G EXPANSIONS */ /* 1S */ allz[0] = 23.10303149; allz[1] = 4.235915534; allz[2] = 1.185056519; allz[3] = .4070988982; allz[4] = .1580884151; allz[5] = .06510953954; allc[0] = .00916359628; allc[1] = .04936149294; allc[2] = .1685383049; allc[3] = .3705627997; allc[4] = .4164915298; allc[5] = .1303340841; /* 2S */ allz[6] = 27.68496241; allz[7] = 5.077140627; allz[8] = 1.42678605; allz[9] = .2040335729; allz[10] = .09260298399; allz[11] = .04416183978; allc[6] = -.004151277819; allc[7] = -.02067024148; allc[8] = -.05150303337; allc[9] = .3346271174; allc[10] = .5621061301; allc[11] = .1712994697; /* 2P */ allz[36] = 5.868285913; allz[37] = 1.530329631; allz[38] = .5475665231; allz[39] = .2288932733; allz[40] = .1046655969; allz[41] = .04948220127; allc[36] = .007924233646; allc[37] = .05144104825; allc[38] = .189840006; allc[39] = .4049863191; allc[40] = .4012362861; allc[41] = .1051855189; /* 3S */ allz[12] = 3.273031938; allz[13] = .9200611311; allz[14] = .3593349765; allz[15] = .08636686991; allz[16] = .04797373812; allz[17] = .02724741144; allc[12] = -.006775596947; allc[13] = -.05639325779; allc[14] = -.1587856086; allc[15] = .5534527651; allc[16] = .501535102; allc[17] = .07223633674; /* 3P */ allz[42] = 5.077973607; allz[43] = 1.34078694; allz[44] = .2248434849; allz[45] = .1131741848; allz[46] = .06076408893; allz[47] = .03315424265; allc[42] = -.00332992984; allc[43] = -.0141948834; allc[44] = .163939577; allc[45] = .4485358256; allc[46] = .390881305; allc[47] = .07411456232; /* 4S */ allz[18] = 1.365346; allz[19] = .4393213; allz[20] = .1877069; allz[21] = .0936027; allz[22] = .05052263; allz[23] = .02809354; allc[18] = .003775056; allc[19] = -.05585965; allc[20] = -.3192946; allc[21] = -.0276478; allc[22] = .9049199; allc[23] = .3406258; /* 4P */ allc[48] = -.007052075; allc[49] = -.05259505; allc[50] = -.0377345; allc[51] = .3874773; allc[52] = .5791672; allc[53] = .1221817; allz[48] = 1.365346; allz[49] = .4393213; allz[50] = .1877069; allz[51] = .0936027; allz[52] = .05052263; allz[53] = .02809354; /* 5S */ allz[24] = .7701420258; allz[25] = .2756268915; allz[26] = .130184748; allz[27] = .0695344194; allz[28] = .04002545502; allz[29] = .02348388309; allc[24] = .01267447151; allc[25] = .003266734789; allc[26] = -.4307553999; allc[27] = -.3231998963; allc[28] = 1.104322879; allc[29] = .4368498703; /* 5P */ allz[54] = .7701420258; allz[55] = .2756268915; allz[56] = .130184748; allz[57] = .0695344194; allz[58] = .04002545502; allz[59] = .02348388309; allc[54] = -.001105673292; allc[55] = -.06243132446; allc[56] = -.1628476766; allc[57] = .3210328714; allc[58] = .6964579592; allc[59] = .1493146125; for (i = 1; i <= 10; ++i) { if (natype_1.mtype[i - 1] == 0) { goto L30; } ni = natype_1.mtype[i - 1]; xi = expont_1.zs[ni - 1]; ia = (i << 2) - 3; ib = ia + 3; if (ni < 2) { nqn = 1; } else if (ni < 10) { nqn = 2; } else if (ni < 18) { nqn = 3; } else if (ni < 36) { nqn = 4; } else if (ni < 54) { nqn = 5; } else { s_wsle(&io___9); do_lio(&c__9, &c__1, " NO GAUSSIANS AVAILABLE", 23L); e_wsle(); s_stop("", 0L); } i__1 = ib; for (k = ia; k <= i__1; ++k) { l = 1; if (k > ia) { l = 2; } if (k > ia) { xi = expont_1.zp[ni - 1]; } for (j = 1; j <= 6; ++j) { temp_1.cc[k + j * 60 - 61] = allc[j + (nqn + l * 5) * 6 - 37]; /* L10: */ /* Computing 2nd power */ d__1 = xi; temp_1.zz[k + j * 60 - 61] = allz[j + (nqn + l * 5) * 6 - 37] * (d__1 * d__1); } /* L20: */ } L30: ; } return 0; } /* setupg_ */