/* mndo.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 { char keywrd[80]; } keywrd_; #define keywrd_1 keywrd_ struct { integer nvar, loc[516] /* was [2][258] */, idumy; doublereal xparam[258]; } geovar_; #define geovar_1 geovar_ struct { integer ndep, locpar[258], idepfn[258], locdep[258]; } geosym_; #define geosym_1 geosym_ struct { integer natoms, labels[86], na[86], nb[86], nc[86]; } geokst_; #define geokst_1 geokst_ struct { doublereal geo[258] /* was [3][86] */; } geom_; #define geom_1 geom_ struct { doublereal grad[258], gnorm; } gradnt_; #define gradnt_1 gradnt_ struct { integer numcal; } numcal_; #define numcal_1 numcal_ struct { doublereal time0; } time_; #define time_1 time_ struct { integer latom, lparam; doublereal react[200]; } path_; #define path_1 path_ /* Table of constant values */ static integer c__1 = 1; static logical c_true = TRUE_; /* Main program */ MAIN__(void) { /* System generated locals */ integer i__1, i__2; olist o__1; cllist cl__1; /* Builtin functions */ integer f_open(olist *), i_indx(char *, char *, ftnlen, ftnlen), s_wsfe( cilist *), e_wsfe(void), do_fio(integer *, char *, ftnlen), f_clos(cllist *); /* Subroutine */ int s_stop(char *, ftnlen); /* Local variables */ extern /* Subroutine */ int read_(void); static doublereal escf; extern /* Subroutine */ int grid_(void); static integer ilim, i, j; extern /* Subroutine */ int force_(void), flepo_(doublereal *, integer *, doublereal *), polar_(void), paths_(void), nllsq_(doublereal *, integer *), write_(doublereal *, doublereal *), powsq_(doublereal *, integer *, doublereal *), react1_(doublereal *); extern doublereal second_(void); extern /* Subroutine */ int compfg_(doublereal *, logical *, doublereal *, logical *, doublereal *, logical *), moldat_(void), am1_(void), drc_(doublereal *, doublereal *); static doublereal tim; /* Fortran I/O blocks */ static cilist io___1 = { 0, 6, 0, "(10X,' MOPAC - A GENERAL MOLECULAR OR" "BITAL PACKAGE',/ ,10X,' ORIGINAL VERSION WRITTEN IN 19" "83')", 0 }; static cilist io___2 = { 0, 6, 0, "(10X,' BY JAMES J. P. STEWART AT " "THE',/ ,10X,' UNIVERSITY OF TEXAS AT AUSTIN" "',/ ,10X,' AUSTIN, TEXAS, 78712')", 0 }; static cilist io___5 = { 0, 6, 0, "(//,10X,A)", 0 }; static cilist io___6 = { 0, 6, 0, "( 10X,A)", 0 }; static cilist io___10 = { 0, 6, 0, "(///,' TOTAL CPU TIME: ',F16.2,' SEC" "ONDS')", 0 }; static cilist io___11 = { 0, 6, 0, "(/,' == MOPAC DONE ==')", 0 }; /* Notice of Public Domain nature of MOPAC */ /* 'This computer program is a work of the United States */ /* Government and as such is not subject to protection by */ /* copyright (17 U.S.C. # 105.) Any person who fraudulently */ /* places a copyright notice or does any other act contrary */ /* to the provisions of 17 U.S. Code 506(c) shall be subject */ /* to the penalties provided therein. This notice shall not */ /* be altered or removed from this software and is to be on */ /* all reproductions.' */ /* 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 */ o__1.oerr = 0; o__1.ounit = 5; o__1.ofnm = 0; o__1.orl = 0; o__1.osta = "OLD"; o__1.oacc = 0; o__1.ofm = 0; o__1.oblnk = "ZERO"; f_open(&o__1); /* REWIND 5 */ o__1.oerr = 0; o__1.ounit = 6; o__1.ofnm = 0; o__1.orl = 0; o__1.osta = "NEW"; o__1.oacc = 0; o__1.ofm = 0; o__1.oblnk = 0; f_open(&o__1); /* REWIND 6 */ numcal_1.numcal = 1; time_1.time0 = second_(); /* READ AND CHECK INPUT FILE, EXIT IF NECESSARY. */ /* WRITE INPUT FILE TO UNIT 6 AS FEEDBACK TO USER */ /* L10: */ read_(); if (i_indx(keywrd_1.keywrd, "AUTHOR", 80L, 6L) != 0) { s_wsfe(&io___1); e_wsfe(); s_wsfe(&io___2); e_wsfe(); } /* INITIALIZE CALCULATION AND WRITE CALCULATION INDEPENDENT INFO */ if (i_indx(keywrd_1.keywrd, "0SCF", 80L, 4L) != 0) { goto L70; } if (i_indx(keywrd_1.keywrd, "EXTERNAL", 80L, 8L) != 0) { am1_(); } else { moldat_(); } if (i_indx(keywrd_1.keywrd, " XYZ", 80L, 4L) != 0 && geovar_1.nvar != 0) { /* SET ALL OPTIMIZATION FLAGS TO 1. IT IS POSSIBLE TO SPECIFY " XYZ " */ /* AND HAVE 3N-6 FLAGS SET AND STILL NOT HAVE EVERY ATOM MARKED FOR */ /* OPTIMIZATION. THIS CAN HAPPEN IF DUMMY ATOMS ARE PRESENT */ /* TO PREVENT THIS, WE EXPLICITELY SET ALL FLAGS. */ geovar_1.nvar = 0; i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { /* I DON'T THINK THE FOLLOWING LOGICAL WILL EVER BE TRUE, BUT I'M NOT */ /* TAKING IT OUT IN THIS VERSION, JUST IN CASE. */ if (geokst_1.labels[i - 1] == 99) { goto L30; } for (j = 1; j <= 3; ++j) { ++geovar_1.nvar; geovar_1.loc[(geovar_1.nvar << 1) - 2] = i; geovar_1.loc[(geovar_1.nvar << 1) - 1] = j; /* L20: */ geovar_1.xparam[geovar_1.nvar - 1] = geom_1.geo[j + i * 3 - 4] ; } L30: ; } } if (i_indx(keywrd_1.keywrd, "RESTART", 80L, 7L) == 0) { if (i_indx(keywrd_1.keywrd, "1SCF", 80L, 4L) != 0) { if (path_1.latom != 0) { s_wsfe(&io___5); do_fio(&c__1, "1SCF SPECIFIED WITH PATH. THIS PAIR OF", 39L); e_wsfe(); s_wsfe(&io___6); do_fio(&c__1, "OPTIONS IS NOT ALLOWED", 22L); e_wsfe(); goto L70; } geovar_1.nvar = 0; if (i_indx(keywrd_1.keywrd, "GRAD", 80L, 4L) != 0) { geovar_1.nvar = 0; i__1 = geokst_1.natoms; for (i = 2; i <= i__1; ++i) { if (geokst_1.labels[i - 1] == 99) { goto L50; } if (i == 2) { ilim = 1; } if (i == 3) { ilim = 2; } if (i > 3) { ilim = 3; } i__2 = ilim; for (j = 1; j <= i__2; ++j) { ++geovar_1.nvar; geovar_1.loc[(geovar_1.nvar << 1) - 2] = i; geovar_1.loc[(geovar_1.nvar << 1) - 1] = j; /* L40: */ geovar_1.xparam[geovar_1.nvar - 1] = geom_1.geo[j + i * 3 - 4]; } L50: ; } } } } /* CALCULATE DYNAMIC REACTION COORDINATE. */ if (i_indx(keywrd_1.keywrd, "SADDLE", 80L, 6L) != 0) { react1_(&escf); goto L60; } cl__1.cerr = 0; cl__1.cunit = 5; cl__1.csta = 0; f_clos(&cl__1); if (i_indx(keywrd_1.keywrd, "STEP1", 80L, 5L) != 0) { grid_(); goto L70; } if (path_1.latom != 0) { /* DO PATH */ paths_(); goto L70; } if (i_indx(keywrd_1.keywrd, "FORCE", 80L, 5L) + i_indx(keywrd_1.keywrd, "IRC=", 80L, 4L) != 0) { /* FORCE CALCULATION IF DESIRED */ force_(); goto L70; } if (i_indx(keywrd_1.keywrd, " DRC", 80L, 4L) + i_indx(keywrd_1.keywrd, " IRC", 80L, 4L) != 0) { /* IN THIS CONTEXT, "REACT" HOLDS INITIAL VELOCITY VECTOR COMPONENTS . */ drc_(path_1.react, path_1.react); goto L70; } if (i_indx(keywrd_1.keywrd, "NLLSQ", 80L, 5L) != 0) { nllsq_(geovar_1.xparam, &geovar_1.nvar); compfg_(geovar_1.xparam, &c_true, &escf, &c_true, gradnt_1.grad, & c_true); goto L60; } if (i_indx(keywrd_1.keywrd, "SIGMA", 80L, 5L) != 0) { powsq_(geovar_1.xparam, &geovar_1.nvar, &escf); goto L60; } /* ORDINARY GEOMETRY OPTIMISATION */ flepo_(geovar_1.xparam, &geovar_1.nvar, &escf); L60: write_(&time_1.time0, &escf); if (i_indx(keywrd_1.keywrd, "POLAR", 80L, 5L) != 0) { polar_(); } L70: tim = second_() - time_1.time0; s_wsfe(&io___10); do_fio(&c__1, (char *)&tim, (ftnlen)sizeof(doublereal)); e_wsfe(); s_wsfe(&io___11); e_wsfe(); s_stop("", 0L); return 0; } /* MAIN__ */ /* Main program alias */ int main_ () { MAIN__ (); return 0; }