/* wrtkey.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_ /* Table of constant values */ static integer c__1 = 1; static doublereal c_b212 = 3600.; /* Subroutine */ int wrtkey_(char *keywrd, ftnlen keywrd_len) { /* Initialized data */ static logical am1 = FALSE_; static logical mndo = FALSE_; static logical mindo3 = FALSE_; static logical pm3 = FALSE_; /* Format strings */ static char fmt_70[] = "(\002 * VECTORS - FINAL EIGENVECTORS TO BE PRI" "NTED\002)"; static char fmt_80[] = "(\002 * EXTERNAL - USE ATOMIC PARAMETERS FROM T" "HE FOLLOWING \002,\002FILE\002,/15x,a)"; static char fmt_90[] = "(\002 * DENSITY - FINAL DENSITY MATRIX TO BE P" "RINTED\002)"; static char fmt_100[] = "(\002 * SPIN - FINAL UHF SPIN MATRIX TO BE" " PRINTED\002)"; static char fmt_110[] = "(\002 * DEPVAR=N - SPECIFIED DISTANCE IS\002,f" "7.4,\002 TIMES BOND LENGTH\002)"; static char fmt_120[] = "(\002 * DEP - OUTPUT FORTRAN CODE FOR BLO" "CK-DATA\002)"; static char fmt_130[] = "(\002 * VELOCITY - INPUT STARTING VELOCITIES F" "OR DRC\002)"; static char fmt_140[] = "(\002 * TIMES - TIMES OF VARIOUS STAGES TO " "BE PRINTED\002)"; static char fmt_150[] = "(\002 * PARASOK - USE SOME MNDO PARAMETERS IN" " AN AM1 CALCULA\002,\002TION\002)"; static char fmt_160[] = "(\002 * FLEPO - PRINT DETAILS OF GEOMETRY O" "PTIMISATION\002)"; static char fmt_170[] = "(\002 * BONDS - FINAL BOND-ORDER MATRIX TO " "BE PRINTED\002)"; static char fmt_180[] = "(\002 * GEO-OK - OVERRIDE INTERATOMIC DISTAN" "CE CHECK\002)"; static char fmt_190[] = "(\002 * FOCK - LAST FOCK MATRIX TO BE PRIN" "TED\002)"; static char fmt_200[] = "(\002 * LARGE - EXPANDED OUTPUT TO BE PRINT" "ED\002)"; static char fmt_210[] = "(\002 * S1978 - 1978 SULFUR PARAMETERS TO B" "E USED\002)"; static char fmt_220[] = "(\002 * SI1978 - 1978 SILICON PARAMETERS TO " "BE USED\002)"; static char fmt_230[] = "(\002 * GRAPH - GENERATE FILE FOR GRAPHIC" "S\002)"; static char fmt_240[] = "(\002 * 1ELECTRON- FINAL ONE-ELECTRON MATRIX T" "O BE PRINTED\002)"; static char fmt_260[] = "(\002 * NOMM - DO NOT MAKE MM CORRECTION T" "O CONH BARRIER\002)"; static char fmt_265[] = "(\002 * MMOK - APPLY MM CORRECTION TO CONH" " BARRIER\002)"; static char fmt_270[] = "(\002 * INTERP - PRINT DETAILS OF CAMP-KING " "CONVERGER\002)"; static char fmt_250[] = "(\002 * ESR - RHF SPIN DENSITY CALCULATIO" "N REQUESTED\002)"; static char fmt_280[] = "(\002 * DFP - USE DAVIDON FLETCHER POWELL" " OPTIMIZER\002)"; static char fmt_290[] = "(\002 * ANALYT - USE ANALYTIC DERIVATIVES" " \002)"; static char fmt_300[] = "(\002 * MECI - M.E.C.I. WORKING TO BE PRIN" "TED\002)"; static char fmt_340[] = "(\002 * LOCALIZE - LOCALIZED ORBITALS TO BE PR" "INTED\002)"; static char fmt_350[] = "(\002 * MULLIK - THE MULLIKEN ANALYSIS TO BE" " PERFORMED\002)"; static char fmt_360[] = "(\002 * XYZ - CARTESIAN COORDINATE SYSTEM" " TO BE USED\002)"; static char fmt_370[] = "(\002 * PI - BONDS MATRIX, SPLIT INTO SI" "GMA-PI-DELL\002,\002 COMPONENTS, TO BE PRINTED\002)"; static char fmt_380[] = "(\002 * ECHO - ALL INPUT DATA TO BE ECHOED" " BEFORE RUN\002)"; static char fmt_540[] = "(\002 * SINGLET - SPIN STATE DEFINED AS A SIN" "GLET\002)"; static char fmt_550[] = "(\002 * DOUBLET - SPIN STATE DEFINED AS A DOU" "BLET\002)"; static char fmt_570[] = "(\002 * QUARTET - SPIN STATE DEFINED AS A QUA" "RTET\002)"; static char fmt_580[] = "(\002 * QUINTET - SPIN STATE DEFINED AS A QUI" "NTET\002)"; static char fmt_590[] = "(\002 * SEXTET - SPIN STATE DEFINED AS A SEX" "TET\002)"; static char fmt_390[] = "(\002 * H-PRIOR - HEAT OF FORMATION TAKES PRI" "ORITY IN DRC\002)"; static char fmt_400[] = "(\002 * X-PRIOR - GEOMETRY CHANGES TAKE PRIOR" "ITY IN DRC\002)"; static char fmt_410[] = "(\002 * T-PRIOR - TIME TAKES PRIORITY IN DR" "C\002)"; static char fmt_420[] = "(\002 * POWSQ - PRINT DETAILS OF WORKING IN" " POWSQ\002)"; static char fmt_430[] = "(\002 * POLAR - CALCULATE FIRST, SECOND AND" " THIRD-ORDER\002,\002 POLARIZABILITIES\002)"; static char fmt_440[] = "(\002 * DEBUG - DEBUG OPTION TURNED ON\002)"; static char fmt_450[] = "(\002 * RESTART - CALCULATION RESTARTED\002)"; static char fmt_460[] = "(\002 * IRC=N - INTRINSIC REACTION COORDINA" "TE\002,i3,\002 DEFINED\002)"; static char fmt_470[] = "(\002 * IRC - INTRINSIC REACTION COORDINA" "TE CALCULATION\002)"; static char fmt_480[] = "(3(\002 *\002,/),\002 *\002,15x,\002 CHARGE ON" " SYSTEM =\002,i3,3(/,\002 *\002))"; static char fmt_490[] = "(\002 * GRADIENTS- ALL GRADIENTS TO BE PRINTE" "D\002)"; static char fmt_500[] = "(\002 * UHF - UNRESTRICTED HARTREE-FOCK C" "ALCULATION\002)"; static char fmt_520[] = "(\002 * BIRADICAL- SYSTEM HAS TWO UNPAIRED ELE" "CTRONS\002)"; static char fmt_530[] = "(\002 * EXCITED - FIRST EXCITED STATE IS TO B" "E OPTIMIZED\002)"; static char fmt_560[] = "(\002 * TRIPLET - SPIN STATE DEFINED AS A TRI" "PLET\002)"; static char fmt_600[] = "(\002 * SYMMETRY - SYMMETRY CONDITIONS TO BE I" "MPOSED\002)"; static char fmt_620[] = "(\002 * OPEN(N,N)- THERE ARE\002,i2,\002 ELECT" "RONS IN\002,i2,\002 LEVELS\002)"; static char fmt_610[] = "(\002 * MICROS=N -\002,i4,\002 MICROSTATES TO " "BE SUPPLIED FOR C.I.\002)"; static char fmt_320[] = "(\002 * DRC= - HALF-LIFE FOR KINETIC ENERG" "Y LOSS =\002,f9.2,\002 * 10**(-14) SECONDS\002)"; static char fmt_310[] = "(\002 * DRC - DYNAMIC REACTION COORDINATE" " CALCULATION\002)"; static char fmt_330[] = "(\002 * KINETIC= - \002,f7.3,\002 KCAL KINETIC" " ENERGY ADDED TO DRC\002)"; static char fmt_630[] = "(\002 * T= - A TIME OF\002,f8.1,\002 " "\002,a7,\002 REQUESTED\002)"; static char fmt_640[] = "(\002 * T= - A TIME OF\002,g11.3,\002" " \002,a7,\002 REQUESTED\002)"; static char fmt_650[] = "(\002 * DUMP=N - RESTART FILE WRITTEN EVER" "Y\002,f8.1,\002 \002,a7)"; static char fmt_660[] = "(\002 * DUMP=N - RESTART FILE WRITTEN EVER" "Y\002,g11.3,\002 \002,a7)"; static char fmt_670[] = "(\002 * 1SCF - DO 1 SCF AND THEN STOP \002)" ; static char fmt_680[] = "(\002 * C.I.=N -\002,i2,\002 M.O.S TO BE USE" "D IN C.I.\002)"; static char fmt_690[] = "(\002 * DFORCE - PRINT HESSIAN MATRIX IN FOR" "CE\002)"; static char fmt_700[] = "(\002 * FORCE - FORCE CALCULATION SPECIFIE" "D\002)"; static char fmt_710[] = "(\002 * MINDO/3 - THE MINDO/3 HAMILTONIAN TO " "BE USED\002)"; static char fmt_720[] = "(\002 * AM1 - THE AM1 HAMILTONIAN TO BE U" "SED\002)"; static char fmt_730[] = "(\002 * PM3 - THE PM3 HAMILTONIAN TO BE U" "SED\002)"; static char fmt_740[] = "(\002 * PRECISE - CRITERIA TO BE INCREASED BY" " 100 TIMES\002)"; static char fmt_750[] = "(\002 * NOINTER - INTERATOMIC DISTANCES NOT T" "O BE PRINTED\002)"; static char fmt_760[] = "(\002 * ISOTOPE - FORCE MATRIX WRITTEN TO DIS" "K (CHAN. 9 )\002)"; static char fmt_770[] = "(\002 * DENOUT - DENSITY MATRIX OUTPUT ON CH" "ANNEL 10\002)"; static char fmt_780[] = "(\002 * SHIFT - A DAMPING FACTOR OF\002,f8." "2,\002 DEFINED\002)"; static char fmt_790[] = "(\002 * OLDENS - INITIAL DENSITY MATRIX READ" " OF DISK\002)"; static char fmt_800[] = "(\002 * SCFCRT - DEFAULT SCF CRITERION REPLA" "CED BY\002,g12.3)"; static char fmt_810[] = "(\002 * ENPART - ENERGY TO BE PARTITIONED IN" "TO COMPONENTS\002)"; static char fmt_820[] = "(\002 * NOXYZ - CARTESIAN COORDINATES NOT T" "O BE PRINTED\002)"; static char fmt_830[] = "(\002 * SIGMA - GEOMETRY TO BE OPTIMIZED US" "ING SIGMA.\002)"; static char fmt_840[] = "(\002 * NLLSQ - GRADIENTS TO BE MINIMIZED U" "SING NLLSQ.\002)"; static char fmt_850[] = "(\002 * ROOT - IN A C.I. CALCULATION, ROO" "T\002,i2,\002 TO BE OPTIMIZED.\002)"; static char fmt_870[] = "(\002 * TRANS= - \002,i4,\002 VIBRATIONS ARE" " TO BE DELETED FROM\002,\002 THE THERMO CALCULATION\002)"; static char fmt_860[] = "(\002 * TRANS - THE REACTION VIBRATION TO B" "E DELETED FROM\002,\002 THE THERMO CALCULATION\002)"; static char fmt_880[] = "(\002 * SADDLE - TRANSITION STATE TO BE OPTI" "MIZED\002)"; static char fmt_890[] = "(\002 * LET - OVERRIDE SOME SAFETY CHECK" "S\002)"; static char fmt_900[] = "(\002 * COMPFG - PRINT HEAT OF FORMATION CAL" "C'D IN COMPFG\002)"; static char fmt_910[] = "(\002 * DERIV - PRINT PART OF WORKING IN SU" "B. DERIV\002)"; static char fmt_920[] = "(\002 * FULSCF - IN SEARCHES, FULL SCF CALCN" "'S TO BE DONE\002)"; static char fmt_930[] = "(\002 * DCART - PRINT DETAILS OF WORKING IN" " DCART\002)"; static char fmt_940[] = "(\002 * GNORM= - EXIT WHEN GRADIENT NORM DRO" "PS BELOW \002,g8.3)"; static char fmt_950[] = "(\002 * FMAT - PRINT DETAILS OF WORKING IN" " FMAT\002)"; static char fmt_960[] = "(\002 * HCORE - PRINT DETAILS OF WORKING IN" " HCORE\002)"; static char fmt_970[] = "(\002 * ITER - PRINT DETAILS OF WORKING IN" " ITER\002)"; static char fmt_980[] = "(\002 * PULAY - PULAY'S METHOD TO BE USED I" "N SCF\002)"; static char fmt_990[] = "(\002 * LINMIN - PRINT DETAILS OF LINE MINIM" "IZATION\002)"; static char fmt_1000[] = "(\002 * LOCMIN - USE LINMIN INSTEAD OF THIS" " KEYWORD\002)"; static char fmt_1010[] = "(\002 * STEP1 - FIRST STEP-SIZE IN GRID " "=\002,f7.2)"; static char fmt_1020[] = "(\002 * STEP2 - SECOND STEP-SIZE IN GRID " "=\002,f7.2)"; static char fmt_1030[] = "(\002 * BAR= - REDUCE BAR LENGTH BY A MAX" ". OF\002,f7.2)"; static char fmt_1040[] = "(\002 * DEBUGPULAY-PRINT DETAILS OF WORKING I" "N PULAY\002)"; static char fmt_1050[] = "(\002 * CAMP,KING- THE CAMP-KING CONVERGER TO" " BE USED\002)"; static char fmt_1060[] = "(\002 * EIGS - PRINT ALL EIGENVALUES IN I" "TER\002)"; static char fmt_1070[] = "(\002 * MOLDAT - PRINT DETAILS OF WORKING I" "N MOLDAT\002)"; static char fmt_1080[] = "(\002 * HYPERFINE- HYPERFINE COUPLING CONSTAN" "TS TO BE\002,\002 PRINTED\002)"; static char fmt_1090[] = "(\002 * OPCI - PRINT DETAILS OF WORKING I" "N OPCI\002)"; static char fmt_1100[] = "(\002 * PL - MONITOR CONVERGANCE IN DEN" "SITY MATRIX\002)"; static char fmt_1110[] = "(\002 * SEARCH - USE LINMIN INSTEAD OF THIS" " KEYWORD\002)"; static char fmt_1130[] = "(\002 * CYCLES= - DO A MAXIMUM OF \002,i4" ",\002 CYCLES IN NLLSQ\002)"; static char fmt_1120[] = "(\002 * FILL= - IN RHF CLOSED SHELL, FORCE" " M.O.\002,i3,\002 TO BE FILLED\002)"; static char fmt_1160[] = "(\002 * ITRY= - DO A MAXIMUM OF\002,i6," "\002 ITERATIONS FOR SCF\002)"; static char fmt_1180[] = "(\002 * 0SCF - AFTER READING AND PRINTING" " DATA, STOP\002)"; static char fmt_1170[] = "(//10x,\002 IMPOSSIBLE OPTION REQUESTED,\002)"; static char fmt_1140[] = "(\002 * THERMO - THERMODYNAMIC QUANTITIES T" "O BE CALCULATED\002)"; static char fmt_1150[] = "(\002 * ROT - SYMMETRY NUMBER OF\002,i3" ",\002 SPECIFIED\002)"; /* System generated locals */ integer i__1, i__2; doublereal d__1; /* Builtin functions */ /* Subroutine */ int s_copy(char *, char *, ftnlen, ftnlen); integer s_wsfe(cilist *), e_wsfe(void), i_indx(char *, char *, ftnlen, ftnlen), do_fio(integer *, char *, ftnlen), i_dnnt(doublereal *), s_cmp(char *, char *, ftnlen, ftnlen); /* Subroutine */ int s_stop(char *, ftnlen); /* Local variables */ static logical exci; static doublereal time; extern logical word_(char *, char *, ftnlen, ftnlen); static logical trip; static integer i, j; extern doublereal reada_(char *, integer *, ftnlen); static logical birad; static integer ielec; static doublereal tdump; static char ch[1]; static logical ci; static integer maxgeo; static char allkey[80]; static integer ilevel, method; static char chrono[7]; static logical uhf; /* Fortran I/O blocks */ static cilist io___10 = { 0, 6, 0, "(10X,' MOPAC - A GENERAL MOLECULAR O" "RBITAL PACKAGE',/ ,10X,' ORIGINAL VERSION WRITTEN IN 1" "983')", 0 }; static cilist io___11 = { 0, 6, 0, "(10X,' BY JAMES J. P. STEWART AT" " THE',/ ,10X,' UNIVERSITY OF TEXAS AT AUSTI" "N',/ ,10X,' AUSTIN, TEXAS, 78712')", 0 }; static cilist io___12 = { 0, 6, 0, fmt_70, 0 }; static cilist io___15 = { 0, 6, 0, fmt_80, 0 }; static cilist io___17 = { 0, 6, 0, fmt_90, 0 }; static cilist io___18 = { 0, 6, 0, fmt_100, 0 }; static cilist io___19 = { 0, 6, 0, fmt_110, 0 }; static cilist io___20 = { 0, 6, 0, fmt_120, 0 }; static cilist io___21 = { 0, 6, 0, fmt_130, 0 }; static cilist io___22 = { 0, 6, 0, fmt_140, 0 }; static cilist io___23 = { 0, 6, 0, fmt_150, 0 }; static cilist io___24 = { 0, 6, 0, fmt_160, 0 }; static cilist io___25 = { 0, 6, 0, fmt_170, 0 }; static cilist io___26 = { 0, 6, 0, fmt_180, 0 }; static cilist io___27 = { 0, 6, 0, fmt_190, 0 }; static cilist io___28 = { 0, 6, 0, fmt_200, 0 }; static cilist io___29 = { 0, 6, 0, fmt_210, 0 }; static cilist io___30 = { 0, 6, 0, fmt_220, 0 }; static cilist io___31 = { 0, 6, 0, fmt_230, 0 }; static cilist io___32 = { 0, 6, 0, fmt_240, 0 }; static cilist io___33 = { 0, 6, 0, fmt_260, 0 }; static cilist io___34 = { 0, 6, 0, fmt_265, 0 }; static cilist io___35 = { 0, 6, 0, fmt_270, 0 }; static cilist io___36 = { 0, 6, 0, fmt_250, 0 }; static cilist io___37 = { 0, 6, 0, fmt_280, 0 }; static cilist io___38 = { 0, 6, 0, fmt_290, 0 }; static cilist io___39 = { 0, 6, 0, fmt_300, 0 }; static cilist io___40 = { 0, 6, 0, fmt_340, 0 }; static cilist io___41 = { 0, 6, 0, fmt_350, 0 }; static cilist io___42 = { 0, 6, 0, fmt_360, 0 }; static cilist io___43 = { 0, 6, 0, fmt_370, 0 }; static cilist io___44 = { 0, 6, 0, fmt_380, 0 }; static cilist io___45 = { 0, 6, 0, fmt_540, 0 }; static cilist io___46 = { 0, 6, 0, fmt_550, 0 }; static cilist io___47 = { 0, 6, 0, fmt_570, 0 }; static cilist io___48 = { 0, 6, 0, fmt_580, 0 }; static cilist io___49 = { 0, 6, 0, fmt_590, 0 }; static cilist io___50 = { 0, 6, 0, fmt_390, 0 }; static cilist io___51 = { 0, 6, 0, fmt_400, 0 }; static cilist io___52 = { 0, 6, 0, fmt_410, 0 }; static cilist io___53 = { 0, 6, 0, fmt_420, 0 }; static cilist io___54 = { 0, 6, 0, fmt_430, 0 }; static cilist io___55 = { 0, 6, 0, fmt_440, 0 }; static cilist io___56 = { 0, 6, 0, fmt_450, 0 }; static cilist io___57 = { 0, 6, 0, fmt_460, 0 }; static cilist io___58 = { 0, 6, 0, fmt_470, 0 }; static cilist io___59 = { 0, 6, 0, fmt_480, 0 }; static cilist io___60 = { 0, 6, 0, fmt_490, 0 }; static cilist io___62 = { 0, 6, 0, fmt_500, 0 }; static cilist io___64 = { 0, 6, 0, fmt_520, 0 }; static cilist io___66 = { 0, 6, 0, fmt_530, 0 }; static cilist io___68 = { 0, 6, 0, fmt_560, 0 }; static cilist io___69 = { 0, 6, 0, fmt_600, 0 }; static cilist io___72 = { 0, 6, 0, fmt_620, 0 }; static cilist io___73 = { 0, 6, 0, fmt_610, 0 }; static cilist io___74 = { 0, 6, 0, fmt_320, 0 }; static cilist io___75 = { 0, 6, 0, fmt_310, 0 }; static cilist io___76 = { 0, 6, 0, fmt_330, 0 }; static cilist io___80 = { 0, 6, 0, fmt_630, 0 }; static cilist io___81 = { 0, 6, 0, fmt_640, 0 }; static cilist io___82 = { 0, 6, 0, fmt_630, 0 }; static cilist io___84 = { 0, 6, 0, fmt_650, 0 }; static cilist io___85 = { 0, 6, 0, fmt_660, 0 }; static cilist io___86 = { 0, 6, 0, fmt_650, 0 }; static cilist io___87 = { 0, 6, 0, fmt_670, 0 }; static cilist io___88 = { 0, 6, 0, fmt_680, 0 }; static cilist io___90 = { 0, 6, 0, fmt_690, 0 }; static cilist io___91 = { 0, 6, 0, fmt_700, 0 }; static cilist io___93 = { 0, 6, 0, fmt_710, 0 }; static cilist io___94 = { 0, 6, 0, fmt_720, 0 }; static cilist io___95 = { 0, 6, 0, fmt_730, 0 }; static cilist io___96 = { 0, 6, 0, fmt_740, 0 }; static cilist io___97 = { 0, 6, 0, fmt_750, 0 }; static cilist io___98 = { 0, 6, 0, fmt_760, 0 }; static cilist io___99 = { 0, 6, 0, fmt_770, 0 }; static cilist io___100 = { 0, 6, 0, fmt_780, 0 }; static cilist io___101 = { 0, 6, 0, fmt_790, 0 }; static cilist io___102 = { 0, 6, 0, fmt_800, 0 }; static cilist io___103 = { 0, 6, 0, fmt_810, 0 }; static cilist io___104 = { 0, 6, 0, fmt_820, 0 }; static cilist io___105 = { 0, 6, 0, fmt_830, 0 }; static cilist io___106 = { 0, 6, 0, fmt_840, 0 }; static cilist io___107 = { 0, 6, 0, fmt_850, 0 }; static cilist io___108 = { 0, 6, 0, fmt_870, 0 }; static cilist io___109 = { 0, 6, 0, fmt_860, 0 }; static cilist io___110 = { 0, 6, 0, fmt_880, 0 }; static cilist io___111 = { 0, 6, 0, fmt_890, 0 }; static cilist io___112 = { 0, 6, 0, fmt_900, 0 }; static cilist io___113 = { 0, 6, 0, fmt_910, 0 }; static cilist io___114 = { 0, 6, 0, fmt_920, 0 }; static cilist io___115 = { 0, 6, 0, fmt_930, 0 }; static cilist io___116 = { 0, 6, 0, fmt_940, 0 }; static cilist io___117 = { 0, 6, 0, fmt_950, 0 }; static cilist io___118 = { 0, 6, 0, fmt_960, 0 }; static cilist io___119 = { 0, 6, 0, fmt_970, 0 }; static cilist io___120 = { 0, 6, 0, fmt_980, 0 }; static cilist io___121 = { 0, 6, 0, fmt_990, 0 }; static cilist io___122 = { 0, 6, 0, fmt_1000, 0 }; static cilist io___123 = { 0, 6, 0, fmt_1010, 0 }; static cilist io___124 = { 0, 6, 0, fmt_1020, 0 }; static cilist io___125 = { 0, 6, 0, fmt_1030, 0 }; static cilist io___126 = { 0, 6, 0, fmt_1040, 0 }; static cilist io___127 = { 0, 6, 0, fmt_1050, 0 }; static cilist io___128 = { 0, 6, 0, fmt_1050, 0 }; static cilist io___129 = { 0, 6, 0, fmt_1060, 0 }; static cilist io___130 = { 0, 6, 0, fmt_1070, 0 }; static cilist io___131 = { 0, 6, 0, fmt_1080, 0 }; static cilist io___132 = { 0, 6, 0, fmt_1090, 0 }; static cilist io___133 = { 0, 6, 0, fmt_1100, 0 }; static cilist io___134 = { 0, 6, 0, fmt_1110, 0 }; static cilist io___135 = { 0, 6, 0, fmt_1130, 0 }; static cilist io___136 = { 0, 6, 0, fmt_1120, 0 }; static cilist io___137 = { 0, 6, 0, fmt_1160, 0 }; static cilist io___138 = { 0, 6, 0, fmt_1180, 0 }; static cilist io___139 = { 0, 6, 0, "(//10X, " " ' UHF USED WITH EITHER BIRAD, EXCITED OR C.I. ')", 0 }; static cilist io___140 = { 0, 6, 0, fmt_1170, 0 }; static cilist io___141 = { 0, 6, 0, "(//10X,' EXCITED USED WITH TRIPLET')" , 0 }; static cilist io___142 = { 0, 6, 0, fmt_1170, 0 }; static cilist io___143 = { 0, 6, 0, "(//10X,'T-PRIO AND NO DRC')", 0 }; static cilist io___144 = { 0, 6, 0, fmt_1170, 0 }; static cilist io___145 = { 0, 6, 0, "(//10X, " " ' ONLY ONE OF MINDO, MNDO, AM1 AND PM3 ALLOWE" "D')", 0 }; static cilist io___146 = { 0, 6, 0, fmt_1170, 0 }; static cilist io___147 = { 0, 6, 0, fmt_1140, 0 }; static cilist io___148 = { 0, 6, 0, fmt_1150, 0 }; static cilist io___149 = { 0, 6, 0, " " " (//10X,' YOU MUST SUPPLY THE SYMMETRY NUMBER " "\"ROT\"')", 0 }; static cilist io___150 = { 0, 6, 0, "(//10X,'MORE THAN ONE GEOMETRY OPTI" "ON HAS BEEN ', 'SPECIFIED',/10X, " " 'CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN')" , 0 }; static cilist io___151 = { 0, 6, 0, "(///10X,'UNRECOGNIZED KEY-WORDS: ('" ",A,')')", 0 }; static cilist io___152 = { 0, 6, 0, "(///10X,'CALCULATION STOPPED TO AVO" "ID WASTING TIME.')", 0 }; static cilist io___153 = { 0, 6, 0, "(//10X,' CALCULATION ABANDONED, SOR" "RY!')", 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 */ /* ********************************************************************** */ /* WRTKEY CHECKS ALL KEY-WORDS AND PRINTS THOSE IT RECOGNIZES. IF IT */ /* FINDS A WORD IT DOES NOT RECOGNIZE THE PROGRAM WILL BE STOPPED. */ /* ********************************************************************** */ s_copy(allkey, keywrd, 80L, 80L); if (word_(allkey, "AUTHOR", 80L, 6L)) { s_wsfe(&io___10); e_wsfe(); s_wsfe(&io___11); e_wsfe(); } if (word_(allkey, "VECT", 80L, 4L)) { s_wsfe(&io___12); e_wsfe(); } if (word_(allkey, " EXTE", 80L, 5L)) { i = i_indx(keywrd, " EXTE", 80L, 5L); j = i_indx(keywrd + (i - 1), "=", 80 - (i - 1), 1L) + i; i = i_indx(keywrd + (j - 1), " ", 80 - (j - 1), 1L) + j - 1; s_wsfe(&io___15); do_fio(&c__1, keywrd + (j - 1), i - (j - 1)); e_wsfe(); } maxgeo = 0; if (word_(allkey, " DENS", 80L, 5L)) { s_wsfe(&io___17); e_wsfe(); } if (word_(allkey, "SPIN", 80L, 4L)) { s_wsfe(&io___18); e_wsfe(); } if (word_(allkey, " DEPVAR", 80L, 7L)) { s_wsfe(&io___19); i__1 = i_indx(keywrd, "DEPVAR", 80L, 6L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, " DEP ", 80L, 5L)) { s_wsfe(&io___20); e_wsfe(); } if (word_(allkey, "VELO", 80L, 4L)) { s_wsfe(&io___21); e_wsfe(); } if (word_(allkey, "TIMES", 80L, 5L)) { s_wsfe(&io___22); e_wsfe(); } if (word_(allkey, "PARASOK", 80L, 7L)) { s_wsfe(&io___23); e_wsfe(); } if (word_(allkey, "FLEPO", 80L, 5L)) { s_wsfe(&io___24); e_wsfe(); } if (word_(allkey, "BONDS", 80L, 5L)) { s_wsfe(&io___25); e_wsfe(); } if (word_(allkey, "GEO-OK", 80L, 6L)) { s_wsfe(&io___26); e_wsfe(); } if (word_(allkey, "FOCK", 80L, 4L)) { s_wsfe(&io___27); e_wsfe(); } if (word_(allkey, "LARGE", 80L, 5L)) { s_wsfe(&io___28); e_wsfe(); } if (word_(allkey, " S1978", 80L, 6L)) { s_wsfe(&io___29); e_wsfe(); } if (word_(allkey, " SI1978", 80L, 7L)) { s_wsfe(&io___30); e_wsfe(); } if (word_(allkey, " GRAP", 80L, 5L)) { s_wsfe(&io___31); e_wsfe(); } if (word_(allkey, "1ELEC", 80L, 5L)) { s_wsfe(&io___32); e_wsfe(); } if (word_(allkey, " NOMM", 80L, 5L)) { s_wsfe(&io___33); e_wsfe(); } if (word_(allkey, " MMOK", 80L, 5L)) { s_wsfe(&io___34); e_wsfe(); } if (word_(allkey, "INTERP", 80L, 6L)) { s_wsfe(&io___35); e_wsfe(); } if (word_(allkey, " ESR", 80L, 4L)) { s_wsfe(&io___36); e_wsfe(); } if (word_(allkey, "DFP", 80L, 3L)) { s_wsfe(&io___37); e_wsfe(); } if (word_(allkey, "ANALYT", 80L, 6L)) { s_wsfe(&io___38); e_wsfe(); } if (word_(allkey, " MECI", 80L, 5L)) { s_wsfe(&io___39); e_wsfe(); } if (word_(allkey, "LOCAL", 80L, 5L)) { s_wsfe(&io___40); e_wsfe(); } if (word_(allkey, "MULLIK", 80L, 6L)) { s_wsfe(&io___41); e_wsfe(); } if (word_(allkey, " XYZ", 80L, 4L)) { s_wsfe(&io___42); e_wsfe(); } if (word_(allkey, " PI", 80L, 3L)) { s_wsfe(&io___43); e_wsfe(); } if (word_(allkey, "ECHO", 80L, 4L)) { s_wsfe(&io___44); e_wsfe(); } if (word_(allkey, "SING", 80L, 4L)) { s_wsfe(&io___45); e_wsfe(); } if (word_(allkey, "DOUB", 80L, 4L)) { s_wsfe(&io___46); e_wsfe(); } if (word_(allkey, "QUAR", 80L, 4L)) { s_wsfe(&io___47); e_wsfe(); } if (word_(allkey, "QUIN", 80L, 4L)) { s_wsfe(&io___48); e_wsfe(); } if (word_(allkey, "SEXT", 80L, 4L)) { s_wsfe(&io___49); e_wsfe(); } if (word_(allkey, "H-PRIO", 80L, 6L)) { s_wsfe(&io___50); e_wsfe(); } if (word_(allkey, "X-PRIO", 80L, 6L)) { s_wsfe(&io___51); e_wsfe(); } if (word_(allkey, "T-PRIO", 80L, 6L)) { s_wsfe(&io___52); e_wsfe(); } if (word_(allkey, "POWSQ", 80L, 5L)) { s_wsfe(&io___53); e_wsfe(); } if (word_(allkey, "POLAR", 80L, 5L)) { s_wsfe(&io___54); e_wsfe(); } if (word_(allkey, "DEBUG ", 80L, 6L)) { s_wsfe(&io___55); e_wsfe(); } if (word_(allkey, "RESTART", 80L, 7L)) { s_wsfe(&io___56); e_wsfe(); } if (word_(allkey, "IRC=", 80L, 4L)) { maxgeo = 1; s_wsfe(&io___57); i__2 = i_indx(keywrd, "IRC=", 80L, 4L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } else if (word_(allkey, "IRC", 80L, 3L)) { maxgeo = 1; s_wsfe(&io___58); e_wsfe(); } if (word_(allkey, "CHARGE", 80L, 6L)) { s_wsfe(&io___59); i__2 = i_indx(keywrd, "CHARGE", 80L, 6L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "GRAD", 80L, 4L)) { s_wsfe(&io___60); e_wsfe(); } uhf = word_(allkey, "UHF", 80L, 3L); if (uhf) { s_wsfe(&io___62); e_wsfe(); } birad = word_(allkey, "BIRAD", 80L, 5L); if (birad) { s_wsfe(&io___64); e_wsfe(); } exci = word_(allkey, "EXCITED", 80L, 7L); if (exci) { s_wsfe(&io___66); e_wsfe(); } trip = word_(allkey, "TRIPLET", 80L, 7L); if (trip) { s_wsfe(&io___68); e_wsfe(); } if (word_(allkey, "SYM", 80L, 3L)) { s_wsfe(&io___69); e_wsfe(); } if (word_(allkey, "OPEN(", 80L, 5L)) { i = i_indx(keywrd, "OPEN(", 80L, 5L); ielec = (integer) reada_(keywrd, &i, 80L); i__1 = i + 7; ilevel = (integer) reada_(keywrd, &i__1, 80L); s_wsfe(&io___72); do_fio(&c__1, (char *)&ielec, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&ilevel, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "MICROS", 80L, 6L)) { s_wsfe(&io___73); i__2 = i_indx(keywrd, "MICROS", 80L, 6L); i__1 = (integer) reada_(keywrd, &i__2, 80L); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "DRC=", 80L, 4L)) { maxgeo = 1; s_wsfe(&io___74); i__1 = i_indx(keywrd, "DRC=", 80L, 4L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } else if (word_(allkey, " DRC", 80L, 4L)) { maxgeo = 1; s_wsfe(&io___75); e_wsfe(); } if (word_(allkey, "KINE", 80L, 4L)) { s_wsfe(&io___76); i__1 = i_indx(keywrd, "KINE", 80L, 4L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } s_copy(chrono, "SECONDS", 7L, 7L); if (word_(allkey, " T=", 80L, 3L)) { i = i_indx(keywrd, " T=", 80L, 3L); time = reada_(keywrd, &i, 80L); for (j = i + 3; j <= 80; ++j) { i__1 = j; if (s_cmp(keywrd + i__1, " ", j + 1 - i__1, 1L) == 0) { *(unsigned char *)ch = *(unsigned char *)&keywrd[j - 1]; if (*(unsigned char *)ch == 'M') { s_copy(chrono, "MINUTES", 7L, 7L); } if (*(unsigned char *)ch == 'H') { s_copy(chrono, "HOURS", 7L, 5L); } if (*(unsigned char *)ch == 'D') { s_copy(chrono, "DAYS", 7L, 4L); } goto L20; } /* L10: */ } L20: if (time < 99999.9) { s_wsfe(&io___80); do_fio(&c__1, (char *)&time, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } else { s_wsfe(&io___81); do_fio(&c__1, (char *)&time, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } } else { s_wsfe(&io___82); do_fio(&c__1, (char *)&c_b212, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } s_copy(chrono, "SECONDS", 7L, 7L); if (word_(allkey, " DUMP", 80L, 5L)) { i__1 = i_indx(keywrd, " DUMP", 80L, 5L); tdump = reada_(keywrd, &i__1, 80L); for (j = i + 6; j <= 80; ++j) { i__1 = j; if (s_cmp(keywrd + i__1, " ", j + 1 - i__1, 1L) == 0) { *(unsigned char *)ch = *(unsigned char *)&keywrd[j - 1]; if (*(unsigned char *)ch == 'M') { s_copy(chrono, "MINUTES", 7L, 7L); } if (*(unsigned char *)ch == 'H') { s_copy(chrono, "HOURS", 7L, 5L); } if (*(unsigned char *)ch == 'D') { s_copy(chrono, "DAYS", 7L, 4L); } goto L40; } /* L30: */ } L40: if (tdump < 99999.9) { s_wsfe(&io___84); do_fio(&c__1, (char *)&tdump, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } else { s_wsfe(&io___85); do_fio(&c__1, (char *)&tdump, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } } else { s_wsfe(&io___86); do_fio(&c__1, (char *)&c_b212, (ftnlen)sizeof(doublereal)); do_fio(&c__1, chrono, 7L); e_wsfe(); } if (word_(allkey, "1SCF", 80L, 4L)) { s_wsfe(&io___87); e_wsfe(); if (i_indx(keywrd, "RESTART", 80L, 7L) == 0) { ++maxgeo; } } if (i_indx(allkey, "C.I.", 80L, 4L) != 0) { s_wsfe(&io___88); i__2 = i_indx(keywrd, "C.I.", 80L, 4L) + 5; i__1 = (integer) reada_(keywrd, &i__2, 80L); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } ci = word_(allkey, "C.I.", 80L, 4L); if (word_(allkey, "DFORCE", 80L, 6L)) { s_wsfe(&io___90); e_wsfe(); ++maxgeo; } else if (word_(allkey, "FORCE", 80L, 5L)) { s_wsfe(&io___91); e_wsfe(); ++maxgeo; } method = 0; if (word_(allkey, "MINDO", 80L, 5L)) { s_wsfe(&io___93); e_wsfe(); mindo3 = TRUE_; method = 1; } if (word_(allkey, "AM1", 80L, 3L)) { s_wsfe(&io___94); e_wsfe(); am1 = TRUE_; ++method; } if (word_(allkey, "PM3", 80L, 3L)) { s_wsfe(&io___95); e_wsfe(); pm3 = TRUE_; ++method; } if (word_(allkey, "MNDO", 80L, 4L)) { mndo = TRUE_; ++method; } if (word_(allkey, "PREC", 80L, 4L)) { s_wsfe(&io___96); e_wsfe(); } if (word_(allkey, "NOINTER", 80L, 7L)) { s_wsfe(&io___97); e_wsfe(); } if (word_(allkey, "ISOTOPE", 80L, 7L)) { s_wsfe(&io___98); e_wsfe(); } if (word_(allkey, "DENOUT", 80L, 6L)) { s_wsfe(&io___99); e_wsfe(); } if (word_(allkey, "SHIFT", 80L, 5L)) { s_wsfe(&io___100); i__1 = i_indx(keywrd, "SHIFT", 80L, 5L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, "OLDENS", 80L, 6L)) { s_wsfe(&io___101); e_wsfe(); } if (word_(allkey, "SCFCRT", 80L, 6L)) { s_wsfe(&io___102); i__1 = i_indx(keywrd, "SCFCRT", 80L, 6L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, "ENPART", 80L, 6L)) { s_wsfe(&io___103); e_wsfe(); } if (word_(allkey, "NOXYZ", 80L, 5L)) { s_wsfe(&io___104); e_wsfe(); } if (word_(allkey, "SIGMA", 80L, 5L)) { s_wsfe(&io___105); e_wsfe(); ++maxgeo; } if (word_(allkey, "NLLSQ", 80L, 5L)) { s_wsfe(&io___106); e_wsfe(); ++maxgeo; } if (word_(allkey, "ROOT", 80L, 4L)) { s_wsfe(&io___107); i__2 = i_indx(keywrd, "ROOT", 80L, 4L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "TRANS=", 80L, 6L)) { s_wsfe(&io___108); i__2 = i_indx(keywrd, "TRANS=", 80L, 6L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } else if (word_(allkey, "TRANS", 80L, 5L)) { s_wsfe(&io___109); e_wsfe(); } if (word_(allkey, "SADDLE", 80L, 6L)) { s_wsfe(&io___110); e_wsfe(); ++maxgeo; } if (word_(allkey, " LET", 80L, 4L)) { s_wsfe(&io___111); e_wsfe(); } if (word_(allkey, "COMPFG", 80L, 6L)) { s_wsfe(&io___112); e_wsfe(); } if (word_(allkey, "DERIV", 80L, 5L)) { s_wsfe(&io___113); e_wsfe(); } if (word_(allkey, "FULSCF", 80L, 6L)) { s_wsfe(&io___114); e_wsfe(); } if (word_(allkey, "DCART", 80L, 5L)) { s_wsfe(&io___115); e_wsfe(); } if (word_(allkey, "GNORM", 80L, 5L)) { s_wsfe(&io___116); i__1 = i_indx(keywrd, "GNORM", 80L, 5L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, "FMAT", 80L, 4L)) { s_wsfe(&io___117); e_wsfe(); } if (word_(allkey, "HCORE", 80L, 5L)) { s_wsfe(&io___118); e_wsfe(); } if (word_(allkey, "ITER", 80L, 4L)) { s_wsfe(&io___119); e_wsfe(); } if (word_(allkey, "PULAY", 80L, 5L)) { s_wsfe(&io___120); e_wsfe(); } if (word_(allkey, "LINMIN", 80L, 6L)) { s_wsfe(&io___121); e_wsfe(); } if (word_(allkey, "LOCMIN", 80L, 6L)) { s_wsfe(&io___122); e_wsfe(); i = i_indx(keywrd, "LOCMIN", 80L, 6L); s_copy(keywrd + (i - 1), "LINMIN", 6L, 6L); } if (word_(allkey, " STEP1", 80L, 6L)) { s_wsfe(&io___123); i__1 = i_indx(keywrd, "STEP1", 80L, 5L) + 6; d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, " STEP2", 80L, 6L)) { s_wsfe(&io___124); i__1 = i_indx(keywrd, "STEP2", 80L, 5L) + 6; d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, "BAR", 80L, 3L)) { s_wsfe(&io___125); i__1 = i_indx(keywrd, "BAR", 80L, 3L); d__1 = reada_(keywrd, &i__1, 80L); do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal)); e_wsfe(); } if (word_(allkey, "DEBUGPULAY", 80L, 10L)) { s_wsfe(&io___126); e_wsfe(); } if (word_(allkey, "CAMP", 80L, 4L)) { s_wsfe(&io___127); e_wsfe(); } if (word_(allkey, "KING", 80L, 4L)) { s_wsfe(&io___128); e_wsfe(); } if (word_(allkey, "EIGS", 80L, 4L)) { s_wsfe(&io___129); e_wsfe(); } if (word_(allkey, "MOLDAT", 80L, 6L)) { s_wsfe(&io___130); e_wsfe(); } if (word_(allkey, "HYPERF", 80L, 6L)) { s_wsfe(&io___131); e_wsfe(); } if (word_(allkey, "OPCI", 80L, 4L)) { s_wsfe(&io___132); e_wsfe(); } if (word_(allkey, " PL", 80L, 3L)) { s_wsfe(&io___133); e_wsfe(); } if (word_(allkey, "SEARCH", 80L, 6L)) { s_wsfe(&io___134); e_wsfe(); i = i_indx(keywrd, "SEARCH", 80L, 6L); s_copy(keywrd + (i - 1), "LINMIN", 6L, 6L); } if (word_(allkey, "CYCLES", 80L, 6L)) { s_wsfe(&io___135); i__2 = i_indx(keywrd, "CYCLES", 80L, 6L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "FILL", 80L, 4L)) { s_wsfe(&io___136); i__2 = i_indx(keywrd, "FILL", 80L, 4L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "ITRY", 80L, 4L)) { s_wsfe(&io___137); i__2 = i_indx(keywrd, "ITRY", 80L, 4L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } if (word_(allkey, "0SCF", 80L, 4L)) { s_wsfe(&io___138); e_wsfe(); } if (uhf) { if (birad || exci || ci) { s_wsfe(&io___139); e_wsfe(); s_wsfe(&io___140); e_wsfe(); goto L60; } } else { if (exci && trip) { s_wsfe(&io___141); e_wsfe(); s_wsfe(&io___142); e_wsfe(); goto L60; } } if (i_indx(keywrd, "T-PRIO", 80L, 6L) != 0 && i_indx(keywrd, "DRC", 80L, 3L) == 0) { s_wsfe(&io___143); e_wsfe(); s_wsfe(&io___144); e_wsfe(); goto L60; } if (method > 1) { s_wsfe(&io___145); e_wsfe(); s_wsfe(&io___146); e_wsfe(); goto L60; } if (word_(allkey, "THERMO", 80L, 6L)) { s_wsfe(&io___147); e_wsfe(); if (word_(allkey, " ROT", 80L, 4L)) { s_wsfe(&io___148); i__2 = i_indx(keywrd, " ROT", 80L, 4L); d__1 = reada_(keywrd, &i__2, 80L); i__1 = i_dnnt(&d__1); do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer)); e_wsfe(); } else { s_wsfe(&io___149); e_wsfe(); s_stop("", 0L); } } if (maxgeo > 1) { s_wsfe(&io___150); e_wsfe(); s_stop("", 0L); } if (s_cmp(allkey, " ", 80L, 1L) != 0) { /* AN UNRECOGNIZED KEY-WORD HAS BEEN USED. FIND IT AND THEN ABANDON T HE */ /* RUN */ j = 0; for (i = 1; i <= 79; ++i) { if (*(unsigned char *)&allkey[i - 1] != ' ' || s_cmp(allkey + (i - 1), " ", 2L, 2L) != 0) { ++j; *(unsigned char *)&keywrd[j - 1] = *(unsigned char *)&allkey[ i - 1]; } /* L50: */ } if (*(unsigned char *)&allkey[79] != ' ') { ++j; *(unsigned char *)&keywrd[j - 1] = *(unsigned char *)&allkey[79]; } j = max(1,j); s_wsfe(&io___151); do_fio(&c__1, keywrd, j); e_wsfe(); s_wsfe(&io___152); e_wsfe(); s_stop("", 0L); } return 0; L60: s_wsfe(&io___153); e_wsfe(); s_stop("", 0L); /* L510: */ return 0; } /* wrtkey_ */ logical word_(char *keywrd, char *testwd, ftnlen keywrd_len, ftnlen testwd_len) { /* System generated locals */ logical ret_val; /* Builtin functions */ integer i_indx(char *, char *, ftnlen, ftnlen); /* Local variables */ static integer j, k; ret_val = FALSE_; L10: j = i_indx(keywrd, testwd, 80L, testwd_len); if (j != 0) { L20: if (*(unsigned char *)&keywrd[j - 1] != ' ') { goto L30; } ++j; goto L20; L30: ret_val = TRUE_; for (k = j; k <= 80; ++k) { if (*(unsigned char *)&keywrd[k - 1] == '=' || *(unsigned char *)& keywrd[k - 1] == ' ') { /* CHECK FOR ATTACHED '=' SIGN */ j = k; if (*(unsigned char *)&keywrd[j - 1] == '=') { goto L50; } /* CHECK FOR SEPARATED '=' SIGN */ for (j = k + 1; j <= 80; ++j) { if (*(unsigned char *)&keywrd[j - 1] == '=') { goto L50; } /* L40: */ if (*(unsigned char *)&keywrd[j - 1] != ' ') { goto L10; } } /* THERE IS NO '=' SIGN ASSOCIATED WITH THIS KEYWORD */ goto L10; L50: *(unsigned char *)&keywrd[j - 1] = ' '; /* THERE MUST BE A NUMBER AFTER THE '=' SIGN, SOMEWHERE */ goto L20; } /* L60: */ *(unsigned char *)&keywrd[k - 1] = ' '; } } return ret_val; } /* word_ */