/* dfpsav.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 { char koment[80], title[80]; } titles_; #define titles_1 titles_ struct { doublereal grad[258], gnorm; } gradnt_; #define gradnt_1 gradnt_ struct { integer nvar, loc[516] /* was [2][258] */, idumy; doublereal dumy[258]; } geovar_; #define geovar_1 geovar_ struct { doublereal p[23220], pa[23220], pb[23220]; } densty_; #define densty_1 densty_ struct { doublereal alparm[774] /* was [3][258] */, x0, x1, x2; integer iloop; } alparm_; #define alparm_1 alparm_ struct { doublereal step, geoa[258] /* was [3][86] */, geovec[258] /* was [3][86] */, calcst; } reactn_; #define reactn_1 reactn_ struct { doublereal geo[258] /* was [3][86] */; } geom_; #define geom_1 geom_ struct { integer natoms, labels[86], na[86], nb[86], nc[86]; } geokst_; #define geokst_1 geokst_ struct { char elemnt[214]; } elemts_; #define elemts_1 elemts_ struct { integer latom, lparam; doublereal react[200]; } path_; #define path_1 path_ struct { integer numat, nat[86], nfirst[86], nmidle[86], nlast[86], norbs, nelecs, nalpha, nbeta, nclose, nopen, ndumy; doublereal fract; } molkst_; #define molkst_1 molkst_ struct { doublereal hesinv[33411]; } fmatrx_; #define fmatrx_1 fmatrx_ struct { integer ndep, locpar[258], idepfn[258], locdep[258]; } geosym_; #define geosym_1 geosym_ struct { doublereal errfn[258]; } errfn_; #define errfn_1 errfn_ /* Table of constant values */ static integer c__4 = 4; static integer c__3 = 3; static integer c__1 = 1; static doublereal c_b17 = 1.; static integer c__9 = 9; /* Subroutine */ int dfpsav_(doublereal *totime, doublereal *xparam, doublereal *gd, doublereal *xlast, doublereal *funct1, integer *mdfp, doublereal *xdfp) { /* Initialized data */ static logical first = TRUE_; /* System generated locals */ integer i__1, i__2; olist o__1; cllist cl__1; alist al__1; /* Builtin functions */ integer f_open(olist *), f_rew(alist *), s_wsfe(cilist *), e_wsfe(void), i_indx(char *, char *, ftnlen, ftnlen), do_fio(integer *, char *, ftnlen); /* Subroutine */ int s_stop(char *, ftnlen); integer s_wsle(cilist *), e_wsle(void), s_wsue(cilist *), do_uio(integer * , char *, ftnlen), e_wsue(void), f_clos(cllist *), s_rsue(cilist * ), e_rsue(void); /* Local variables */ static integer ivar, i, j, k; static doublereal q[3], x, coord[258] /* was [3][86] */, degree; static integer ir; extern /* Subroutine */ int getarg_(integer *, char *, ftnlen); static integer linear; static logical intxyz; extern /* Subroutine */ int xyzint_(doublereal *, integer *, integer *, integer *, integer *, doublereal *, doublereal *); static integer iel1[3]; /* Fortran I/O blocks */ static cilist io___4 = { 0, 6, 0, "(//10X,'- - - - - - - TIME UP - - - -" " - - -',//)", 0 }; static cilist io___5 = { 0, 6, 0, "(//10X,' NO RESTART EXISTS FOR SADDLE" "',// 10X,' HERE IS A DATA-FILE FILES THAT MIGHT BE SUITABL" "E',/ 10X,' FOR RESTARTING THE CALCULATION',///)", 0 }; static cilist io___6 = { 0, 6, 0, "(A)", 0 }; static cilist io___14 = { 0, 6, 0, "(2X,A2,3(F12.6,I3),I4,2I3)", 0 }; static cilist io___17 = { 0, 6, 0, "(I4,3(F12.6,I3),I4,2I3)", 0 }; static cilist io___18 = { 0, 6, 0, "(///10X,'CALCULATION TERMINATED HERE" "')", 0 }; static cilist io___19 = { 0, 6, 0, "(//10X,' - THE CALCULATION IS BEING " "DUMPED TO DISK', /10X,' RESTART IT USING THE MAGIC WORD \"RES" "TART\"')", 0 }; static cilist io___20 = { 0, 6, 0, "(//10X,'CURRENT VALUE OF HEAT OF FOR" "MATION =' ,F12.6)", 0 }; static cilist io___21 = { 0, 6, 0, "(A)", 0 }; static cilist io___22 = { 0, 6, 0, "(2X,A2,3(F12.6,I3),I4,2I3)", 0 }; static cilist io___23 = { 0, 6, 0, "(I4,3(F12.6,I3),I4,2I3)", 0 }; static cilist io___24 = { 0, 6, 0, "(3(I4,','))", 0 }; static cilist io___25 = { 0, 6, 0, 0, 0 }; static cilist io___26 = { 0, 0, 0, 0, 0 }; static cilist io___27 = { 0, 0, 0, 0, 0 }; static cilist io___28 = { 0, 0, 0, 0, 0 }; static cilist io___30 = { 0, 0, 0, 0, 0 }; static cilist io___31 = { 0, 10, 0, 0, 0 }; static cilist io___32 = { 0, 10, 0, 0, 0 }; static cilist io___33 = { 0, 0, 0, 0, 0 }; static cilist io___34 = { 0, 0, 0, 0, 0 }; static cilist io___35 = { 0, 0, 0, 0, 0 }; static cilist io___36 = { 0, 6, 0, "(//10X,' RESTORING DATA FROM DISK'/)", 0 }; static cilist io___37 = { 1, 0, 1, 0, 0 }; static cilist io___38 = { 0, 6, 0, "(10X,'FUNCTION =',F13.6//)", 0 }; static cilist io___39 = { 0, 0, 0, 0, 0 }; static cilist io___40 = { 0, 0, 0, 0, 0 }; static cilist io___41 = { 0, 0, 0, 0, 0 }; static cilist io___42 = { 0, 10, 0, 0, 0 }; static cilist io___43 = { 0, 10, 0, 0, 0 }; static cilist io___44 = { 0, 0, 0, 0, 0 }; static cilist io___45 = { 0, 0, 0, 0, 0 }; static cilist io___46 = { 0, 0, 0, 0, 0 }; static cilist io___47 = { 0, 6, 0, "(//10X,'NO RESTART FILE EXISTS!')", 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 */ /* ********************************************************************* */ /* DFPSAV STORES AND RESTORES DATA USED IN THE D-F-P GEOMETRY */ /* OPTIMISATION. */ /* ON INPUT TOTIME = TOTAL CPU TIME ELAPSED DURING THE CALCULATION. */ /* XPARAM = CURRENT VALUE OF PARAMETERS. */ /* GD = OLD GRADIENT. */ /* XLAST = OLD VALUE OF PARAMETERS. */ /* FUNCT1 = CURRENT VALUE OF HEAT OF FORMATION. */ /* MDFP = INTEGER CONSTANTS USED IN D-F-P. */ /* XDFP = REAL CONSTANTS USED IN D-F-P. */ /* MDFP(9)= 1 FOR DUMP, 0 FOR RESTORE. */ /* ********************************************************************* */ /* Parameter adjustments */ --xdfp; --mdfp; --xlast; --gd; --xparam; /* Function Body */ getarg_(&c__4, argz_1.argz, 512L); o__1.oerr = 0; o__1.ounit = 9; o__1.ofnmlen = 512; o__1.ofnm = argz_1.argz; o__1.orl = 0; o__1.osta = "UNKNOWN"; o__1.oacc = 0; o__1.ofm = "UNFORMATTED"; o__1.oblnk = 0; f_open(&o__1); al__1.aerr = 0; al__1.aunit = 9; f_rew(&al__1); getarg_(&c__3, argz_1.argz, 512L); o__1.oerr = 0; o__1.ounit = 10; o__1.ofnmlen = 512; o__1.ofnm = argz_1.argz; o__1.orl = 0; o__1.osta = "UNKNOWN"; o__1.oacc = 0; o__1.ofm = "UNFORMATTED"; o__1.oblnk = 0; f_open(&o__1); al__1.aerr = 0; al__1.aunit = 10; f_rew(&al__1); degree = 57.29577951; ir = 9; if (mdfp[9] != 0) { if (mdfp[9] == 1) { s_wsfe(&io___4); e_wsfe(); if (i_indx(keywrd_1.keywrd, "SADDLE", 80L, 6L) != 0) { s_wsfe(&io___5); e_wsfe(); s_wsfe(&io___6); do_fio(&c__1, keywrd_1.keywrd, 80L); do_fio(&c__1, titles_1.koment, 80L); do_fio(&c__1, titles_1.title, 80L); e_wsfe(); intxyz = geokst_1.na[0] == 0; for (alparm_1.iloop = 1; alparm_1.iloop <= 2; ++alparm_1.iloop) { if (intxyz) { geom_1.geo[1] = 0.; geom_1.geo[2] = 0.; geom_1.geo[0] = 0.; geom_1.geo[4] = 0.; geom_1.geo[5] = 0.; geom_1.geo[8] = 0.; i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { /* L10: */ coord[j + i * 3 - 4] = geom_1.geo[j + i * 3 - 4]; } } } else { xyzint_(geom_1.geo, &molkst_1.numat, geokst_1.na, geokst_1.nb, geokst_1.nc, &c_b17, coord); } ivar = 1; geokst_1.na[0] = 0; i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { /* L20: */ iel1[j - 1] = 0; } L30: if (geovar_1.loc[(ivar << 1) - 2] == i) { iel1[geovar_1.loc[(ivar << 1) - 1] - 1] = 1; ++ivar; goto L30; } if (i < 4) { iel1[2] = 0; if (i < 3) { iel1[1] = 0; if (i < 2) { iel1[0] = 0; } } } if (i == path_1.latom) { iel1[path_1.lparam - 1] = -1; } q[0] = coord[i * 3 - 3]; q[1] = coord[i * 3 - 2] * degree; q[2] = coord[i * 3 - 1] * degree; /* L40: */ s_wsfe(&io___14); do_fio(&c__1, elemts_1.elemnt + (geokst_1.labels[i - 1] - 1 << 1), 2L); for (k = 1; k <= 3; ++k) { do_fio(&c__1, (char *)&q[k - 1], (ftnlen)sizeof( doublereal)); do_fio(&c__1, (char *)&iel1[k - 1], (ftnlen) sizeof(integer)); } do_fio(&c__1, (char *)&geokst_1.na[i - 1], (ftnlen) sizeof(integer)); do_fio(&c__1, (char *)&geokst_1.nb[i - 1], (ftnlen) sizeof(integer)); do_fio(&c__1, (char *)&geokst_1.nc[i - 1], (ftnlen) sizeof(integer)); e_wsfe(); } i = 0; x = 0.; s_wsfe(&io___17); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); e_wsfe(); i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { /* L50: */ geom_1.geo[j + i * 3 - 4] = reactn_1.geoa[j + i * 3 - 4]; } } geokst_1.na[0] = 99; /* L60: */ } s_wsfe(&io___18); e_wsfe(); s_stop("", 0L); } s_wsfe(&io___19); e_wsfe(); s_wsfe(&io___20); do_fio(&c__1, (char *)&(*funct1), (ftnlen)sizeof(doublereal)); e_wsfe(); } if (mdfp[9] == 1) { if (geokst_1.na[0] == 99) { /* CONVERT FROM CARTESIAN COORDINATES TO INTERNAL */ i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { /* L70: */ coord[j + i * 3 - 4] = geom_1.geo[j + i * 3 - 4]; } } xyzint_(coord, &molkst_1.numat, geokst_1.na, geokst_1.nb, geokst_1.nc, &c_b17, geom_1.geo); } geom_1.geo[1] = 0.; geom_1.geo[2] = 0.; geom_1.geo[0] = 0.; geom_1.geo[4] = 0.; geom_1.geo[5] = 0.; geom_1.geo[8] = 0.; ivar = 1; geokst_1.na[0] = 0; s_wsfe(&io___21); do_fio(&c__1, keywrd_1.keywrd, 80L); do_fio(&c__1, titles_1.koment, 80L); do_fio(&c__1, titles_1.title, 80L); e_wsfe(); i__1 = geokst_1.natoms; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { /* L80: */ iel1[j - 1] = 0; } L90: if (geovar_1.loc[(ivar << 1) - 2] == i) { iel1[geovar_1.loc[(ivar << 1) - 1] - 1] = 1; ++ivar; goto L90; } if (i < 4) { iel1[2] = 0; if (i < 3) { iel1[1] = 0; if (i < 2) { iel1[0] = 0; } } } if (i == path_1.latom) { iel1[path_1.lparam - 1] = -1; } q[0] = geom_1.geo[i * 3 - 3]; q[1] = geom_1.geo[i * 3 - 2] * degree; q[2] = geom_1.geo[i * 3 - 1] * degree; /* L100: */ s_wsfe(&io___22); do_fio(&c__1, elemts_1.elemnt + (geokst_1.labels[i - 1] - 1 << 1), 2L); for (k = 1; k <= 3; ++k) { do_fio(&c__1, (char *)&q[k - 1], (ftnlen)sizeof( doublereal)); do_fio(&c__1, (char *)&iel1[k - 1], (ftnlen)sizeof( integer)); } do_fio(&c__1, (char *)&geokst_1.na[i - 1], (ftnlen)sizeof( integer)); do_fio(&c__1, (char *)&geokst_1.nb[i - 1], (ftnlen)sizeof( integer)); do_fio(&c__1, (char *)&geokst_1.nc[i - 1], (ftnlen)sizeof( integer)); e_wsfe(); } i = 0; x = 0.; s_wsfe(&io___23); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&x, (ftnlen)sizeof(doublereal)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); e_wsfe(); if (geosym_1.ndep != 0) { i__1 = geosym_1.ndep; for (i = 1; i <= i__1; ++i) { /* L110: */ s_wsfe(&io___24); do_fio(&c__1, (char *)&geosym_1.locpar[i - 1], (ftnlen) sizeof(integer)); do_fio(&c__1, (char *)&geosym_1.idepfn[i - 1], (ftnlen) sizeof(integer)); do_fio(&c__1, (char *)&geosym_1.locdep[i - 1], (ftnlen) sizeof(integer)); e_wsfe(); } s_wsle(&io___25); e_wsle(); } } io___26.ciunit = ir; s_wsue(&io___26); do_uio(&c__9, (char *)&mdfp[1], (ftnlen)sizeof(integer)); do_uio(&c__9, (char *)&xdfp[1], (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&(*totime), (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&(*funct1), (ftnlen)sizeof(doublereal)); e_wsue(); io___27.ciunit = ir; s_wsue(&io___27); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&xparam[i], (ftnlen)sizeof(doublereal)); } i__2 = geovar_1.nvar; for (i = 1; i <= i__2; ++i) { do_uio(&c__1, (char *)&gd[i], (ftnlen)sizeof(doublereal)); } e_wsue(); io___28.ciunit = ir; s_wsue(&io___28); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&xlast[i], (ftnlen)sizeof(doublereal)); } i__2 = geovar_1.nvar; for (i = 1; i <= i__2; ++i) { do_uio(&c__1, (char *)&gradnt_1.grad[i - 1], (ftnlen)sizeof( doublereal)); } e_wsue(); linear = geovar_1.nvar * (geovar_1.nvar + 1) / 2; io___30.ciunit = ir; s_wsue(&io___30); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&fmatrx_1.hesinv[i - 1], (ftnlen)sizeof( doublereal)); } e_wsue(); linear = molkst_1.norbs * (molkst_1.norbs + 1) / 2; s_wsue(&io___31); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&densty_1.pa[i - 1], (ftnlen)sizeof( doublereal)); } e_wsue(); if (molkst_1.nalpha != 0) { s_wsue(&io___32); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&densty_1.pb[i - 1], (ftnlen)sizeof( doublereal)); } e_wsue(); } if (path_1.latom != 0) { io___33.ciunit = ir; s_wsue(&io___33); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { do_uio(&c__1, (char *)&alparm_1.alparm[j + i * 3 - 4], ( ftnlen)sizeof(doublereal)); } } e_wsue(); io___34.ciunit = ir; s_wsue(&io___34); do_uio(&c__1, (char *)&alparm_1.iloop, (ftnlen)sizeof(integer)); do_uio(&c__1, (char *)&alparm_1.x0, (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&alparm_1.x1, (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&alparm_1.x2, (ftnlen)sizeof(doublereal)); e_wsue(); } io___35.ciunit = ir; s_wsue(&io___35); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&errfn_1.errfn[i - 1], (ftnlen)sizeof( doublereal)); } e_wsue(); cl__1.cerr = 0; cl__1.cunit = 9; cl__1.csta = 0; f_clos(&cl__1); cl__1.cerr = 0; cl__1.cunit = 10; cl__1.csta = 0; f_clos(&cl__1); } else { if (first) { s_wsfe(&io___36); e_wsfe(); } io___37.ciunit = ir; i__1 = s_rsue(&io___37); if (i__1 != 0) { goto L130; } i__1 = do_uio(&c__9, (char *)&mdfp[1], (ftnlen)sizeof(integer)); if (i__1 != 0) { goto L130; } i__1 = do_uio(&c__9, (char *)&xdfp[1], (ftnlen)sizeof(doublereal)); if (i__1 != 0) { goto L130; } i__1 = do_uio(&c__1, (char *)&(*totime), (ftnlen)sizeof(doublereal)); if (i__1 != 0) { goto L130; } i__1 = do_uio(&c__1, (char *)&(*funct1), (ftnlen)sizeof(doublereal)); if (i__1 != 0) { goto L130; } i__1 = e_rsue(); if (i__1 != 0) { goto L130; } if (first) { s_wsfe(&io___38); do_fio(&c__1, (char *)&(*funct1), (ftnlen)sizeof(doublereal)); e_wsfe(); } io___39.ciunit = ir; s_rsue(&io___39); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&xparam[i], (ftnlen)sizeof(doublereal)); } i__2 = geovar_1.nvar; for (i = 1; i <= i__2; ++i) { do_uio(&c__1, (char *)&gd[i], (ftnlen)sizeof(doublereal)); } e_rsue(); io___40.ciunit = ir; s_rsue(&io___40); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&xlast[i], (ftnlen)sizeof(doublereal)); } i__2 = geovar_1.nvar; for (i = 1; i <= i__2; ++i) { do_uio(&c__1, (char *)&gradnt_1.grad[i - 1], (ftnlen)sizeof( doublereal)); } e_rsue(); linear = geovar_1.nvar * (geovar_1.nvar + 1) / 2; io___41.ciunit = ir; s_rsue(&io___41); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&fmatrx_1.hesinv[i - 1], (ftnlen)sizeof( doublereal)); } e_rsue(); linear = molkst_1.norbs * (molkst_1.norbs + 1) / 2; s_rsue(&io___42); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&densty_1.pa[i - 1], (ftnlen)sizeof( doublereal)); } e_rsue(); if (molkst_1.nalpha != 0) { s_rsue(&io___43); i__1 = linear; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&densty_1.pb[i - 1], (ftnlen)sizeof( doublereal)); } e_rsue(); } if (path_1.latom != 0) { io___44.ciunit = ir; s_rsue(&io___44); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { for (j = 1; j <= 3; ++j) { do_uio(&c__1, (char *)&alparm_1.alparm[j + i * 3 - 4], ( ftnlen)sizeof(doublereal)); } } e_rsue(); io___45.ciunit = ir; s_rsue(&io___45); do_uio(&c__1, (char *)&alparm_1.iloop, (ftnlen)sizeof(integer)); do_uio(&c__1, (char *)&alparm_1.x0, (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&alparm_1.x1, (ftnlen)sizeof(doublereal)); do_uio(&c__1, (char *)&alparm_1.x2, (ftnlen)sizeof(doublereal)); e_rsue(); } io___46.ciunit = ir; s_rsue(&io___46); i__1 = geovar_1.nvar; for (i = 1; i <= i__1; ++i) { do_uio(&c__1, (char *)&errfn_1.errfn[i - 1], (ftnlen)sizeof( doublereal)); } e_rsue(); /* L120: */ first = FALSE_; return 0; L130: s_wsfe(&io___47); e_wsfe(); s_stop("", 0L); } return 0; } /* dfpsav_ */