/* parsav.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 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 {
    char elemnt[214];
} elemts_;

#define elemts_1 elemts_

struct {
    char keywrd[80];
} keywrd_;

#define keywrd_1 keywrd_

struct {
    integer ndep, locpar[258], idepfn[258], locdep[258];
} geosym_;

#define geosym_1 geosym_

struct {
    char koment[80], title[80];
} titles_;

#define titles_1 titles_

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 {
    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 dddum[6], efslst[258], q[66564]	/* was [258][258] */, r[66564]
	    	/* was [258][258] */, xlast[258];
    integer iiium[7], idumy[132077];
} nllcom_;

#define nllcom_1 nllcom_

struct {
    integer nvar, loc[516]	/* was [2][258] */, jdumy;
    doublereal dumy[258];
} geovar_;

#define geovar_1 geovar_

struct {
    integer locvar[516]	/* was [2][258] */;
} locvar_;

#define locvar_1 locvar_

struct {
    doublereal valvar[258];
    integer numvar;
} valvar_;

#define valvar_1 valvar_

/* Table of constant values */

static integer c__4 = 4;
static integer c__3 = 3;
static integer c__7 = 7;
static integer c__6 = 6;
static integer c__258 = 258;
static integer c__1 = 1;
static doublereal c_b28 = 1.;

/* Subroutine */ int parsav_(integer *mode, integer *n, integer *m)
{
    /* 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_rsue(cilist *), do_uio(integer 
	    *, char *, ftnlen), e_rsue(void), s_wsfe(cilist *), e_wsfe(void), 
	    do_fio(integer *, char *, ftnlen), s_wsle(cilist *), e_wsle(void),
	     s_wsue(cilist *), e_wsue(void), f_clos(cllist *);
    /* Subroutine */ int s_stop(char *, ftnlen);

    /* Local variables */
    static integer ivar, i, j, k;
    static doublereal x, coord[258]	/* was [3][86] */;
    static integer latom;
    static doublereal degree, qq[3];
    extern /* Subroutine */ int getarg_(integer *, char *, ftnlen);
    static integer linear, lparam;
    extern /* Subroutine */ int xyzint_(doublereal *, integer *, integer *, 
	    integer *, integer *, doublereal *, doublereal *);
    static integer iel1[3];

    /* Fortran I/O blocks */
    static cilist io___3 = { 1, 9, 1, 0, 0 };
    static cilist io___5 = { 0, 9, 0, 0, 0 };
    static cilist io___7 = { 0, 9, 0, 0, 0 };
    static cilist io___8 = { 0, 9, 0, 0, 0 };
    static cilist io___9 = { 0, 6, 0, "(//10X,' **** TIME UP ****')", 0 };
    static cilist io___10 = { 0, 6, 0, "(//10X,' CURRENT VALUES OF GEOMETRIC"
	    " VARIABLES',//)", 0 };
    static cilist io___14 = { 0, 6, 0, "(A)", 0 };
    static cilist io___17 = { 0, 6, 0, "(2X,A2,3(F12.6,I3),I4,2I3)", 0 };
    static cilist io___20 = { 0, 6, 0, "(I4,3(F12.6,I3),I4,2I3)", 0 };
    static cilist io___21 = { 0, 6, 0, "(3(I4,','))", 0 };
    static cilist io___22 = { 0, 6, 0, 0, 0 };
    static cilist io___23 = { 0, 6, 0, "(//10X,                             "
	    "                  'TO RESTART CALCULATION USE THE KEYWORD \"REST"
	    "ART\".')", 0 };
    static cilist io___24 = { 0, 9, 0, 0, 0 };
    static cilist io___25 = { 0, 9, 0, 0, 0 };
    static cilist io___26 = { 0, 9, 0, 0, 0 };
    static cilist io___27 = { 0, 9, 0, 0, 0 };
    static cilist io___29 = { 0, 10, 0, 0, 0 };
    static cilist io___30 = { 0, 10, 0, 0, 0 };
    static cilist io___31 = { 0, 6, 0, "(//10X,'NO RESTART FILE EXISTS!')", 0 
	    };


/* ********************************************************************* 
*/

/*   PARSAV SAVES AND RESTORES DATA USED IN NLLSQ GRADIENT MINIMIZATION. 
*/

/*    IF MODE IS 0 DATA ARE RESTORED, IF 1 THEN SAVED. */

/* ********************************************************************* 
*/
/* 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 */

    latom = 0;
    lparam = 0;
    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);
    if (*mode != 0) {
	goto L10;
    }

/*  MODE=0: RETRIEVE DATA FROM DISK. */

    i__1 = s_rsue(&io___3);
    if (i__1 != 0) {
	goto L70;
    }
    i__1 = do_uio(&c__7, (char *)&nllcom_1.iiium[0], (ftnlen)sizeof(integer));
    if (i__1 != 0) {
	goto L70;
    }
    i__1 = do_uio(&c__6, (char *)&nllcom_1.dddum[0], (ftnlen)sizeof(
	    doublereal));
    if (i__1 != 0) {
	goto L70;
    }
    i__1 = do_uio(&c__258, (char *)&nllcom_1.efslst[0], (ftnlen)sizeof(
	    doublereal));
    if (i__1 != 0) {
	goto L70;
    }
    i__1 = do_uio(&c__1, (char *)&(*n), (ftnlen)sizeof(integer));
    if (i__1 != 0) {
	goto L70;
    }
    i__2 = *n;
    for (i = 1; i <= i__2; ++i) {
	i__1 = do_uio(&c__1, (char *)&nllcom_1.xlast[i - 1], (ftnlen)sizeof(
		doublereal));
	if (i__1 != 0) {
	    goto L70;
	}
    }
    i__1 = do_uio(&c__1, (char *)&(*m), (ftnlen)sizeof(integer));
    if (i__1 != 0) {
	goto L70;
    }
    i__1 = e_rsue();
    if (i__1 != 0) {
	goto L70;
    }
    s_rsue(&io___5);
    i__1 = *m;
    for (i = 1; i <= i__1; ++i) {
	i__2 = *m;
	for (j = 1; j <= i__2; ++j) {
	    do_uio(&c__1, (char *)&nllcom_1.q[j + i * 258 - 259], (ftnlen)
		    sizeof(doublereal));
	}
    }
    e_rsue();
    s_rsue(&io___7);
    i__2 = *n;
    for (i = 1; i <= i__2; ++i) {
	i__1 = *n;
	for (j = 1; j <= i__1; ++j) {
	    do_uio(&c__1, (char *)&nllcom_1.r[j + i * 258 - 259], (ftnlen)
		    sizeof(doublereal));
	}
    }
    e_rsue();
    s_rsue(&io___8);
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	do_uio(&c__1, (char *)&valvar_1.valvar[i - 1], (ftnlen)sizeof(
		doublereal));
    }
    e_rsue();
    return 0;
L10:
    if (*mode == 1) {
	s_wsfe(&io___9);
	e_wsfe();
	s_wsfe(&io___10);
	e_wsfe();
	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) {
/* L20: */
		    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_b28, geom_1.geo);
	}
	degree = 57.29577951;
	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___14);
	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) {
/* L30: */
		iel1[j - 1] = 0;
	    }
L40:
	    if (geovar_1.loc[(ivar << 1) - 2] == i) {
		iel1[geovar_1.loc[(ivar << 1) - 1] - 1] = 1;
		++ivar;
		goto L40;
	    }
	    if (i < 4) {
		iel1[2] = 0;
		if (i < 3) {
		    iel1[1] = 0;
		    if (i < 2) {
			iel1[0] = 0;
		    }
		}
	    }
	    qq[0] = geom_1.geo[i * 3 - 3];
	    qq[1] = geom_1.geo[i * 3 - 2] * degree;
	    qq[2] = geom_1.geo[i * 3 - 1] * degree;
/* L50: */
	    s_wsfe(&io___17);
	    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 *)&qq[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___20);
	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) {
/* L60: */
		s_wsfe(&io___21);
		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___22);
	    e_wsle();
	}
	s_wsfe(&io___23);
	e_wsfe();
    }
    s_wsue(&io___24);
    do_uio(&c__7, (char *)&nllcom_1.iiium[0], (ftnlen)sizeof(integer));
    do_uio(&c__6, (char *)&nllcom_1.dddum[0], (ftnlen)sizeof(doublereal));
    do_uio(&c__258, (char *)&nllcom_1.efslst[0], (ftnlen)sizeof(doublereal));
    do_uio(&c__1, (char *)&(*n), (ftnlen)sizeof(integer));
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	do_uio(&c__1, (char *)&nllcom_1.xlast[i - 1], (ftnlen)sizeof(
		doublereal));
    }
    do_uio(&c__1, (char *)&(*m), (ftnlen)sizeof(integer));
    e_wsue();
    s_wsue(&io___25);
    i__1 = *m;
    for (i = 1; i <= i__1; ++i) {
	i__2 = *m;
	for (j = 1; j <= i__2; ++j) {
	    do_uio(&c__1, (char *)&nllcom_1.q[j + i * 258 - 259], (ftnlen)
		    sizeof(doublereal));
	}
    }
    e_wsue();
    s_wsue(&io___26);
    i__2 = *n;
    for (i = 1; i <= i__2; ++i) {
	i__1 = *n;
	for (j = 1; j <= i__1; ++j) {
	    do_uio(&c__1, (char *)&nllcom_1.r[j + i * 258 - 259], (ftnlen)
		    sizeof(doublereal));
	}
    }
    e_wsue();
    s_wsue(&io___27);
    i__1 = *n;
    for (i = 1; i <= i__1; ++i) {
	do_uio(&c__1, (char *)&valvar_1.valvar[i - 1], (ftnlen)sizeof(
		doublereal));
    }
    e_wsue();
/* ***** */
/*     The density matrix is required by ITER upon restart . */

    linear = molkst_1.norbs * (molkst_1.norbs + 1) / 2;
    s_wsue(&io___29);
    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___30);
	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();
    }
/* ***** */
    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);
    return 0;
L70:
    s_wsfe(&io___31);
    e_wsfe();
    s_stop("", 0L);
    return 0;
} /* parsav_ */