/* molval.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 {
    integer numat, nat[86], nfirst[86], nmidle[86], nlast[86], norbs, nelecs, 
	    nalpha, nbeta, nclose, nopen, ndumy;
    doublereal fract;
} molkst_;

#define molkst_1 molkst_

/* Table of constant values */

static integer c__1 = 1;

/* Subroutine */ int molval_(doublereal *c, integer *ndummy, doublereal *p, 
	integer *nocc, doublereal *rhfuhf)
{
    /* System generated locals */
    integer c_dim1, c_offset, i__1, i__2, i__3, i__4, i__5;

    /* Builtin functions */
    integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);

    /* Local variables */
    static integer i, j, k, l, l1, l2, jj, jl, kk, kl, ju, ku;
    static doublereal val[215], sum;

    /* Fortran I/O blocks */
    static cilist io___15 = { 0, 6, 0, "(10F8.4)", 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 */

    /* Parameter adjustments */
    --p;
    c_dim1 = molkst_1.norbs;
    c_offset = c_dim1 + 1;
    c -= c_offset;

    /* Function Body */
    i__1 = *nocc;
    for (i = 1; i <= i__1; ++i) {
	sum = 0.;
	i__2 = molkst_1.numat;
	for (jj = 1; jj <= i__2; ++jj) {
	    jl = molkst_1.nfirst[jj - 1];
	    ju = molkst_1.nlast[jj - 1];
	    i__3 = ju;
	    for (j = jl; j <= i__3; ++j) {
		i__4 = molkst_1.numat;
		for (kk = 1; kk <= i__4; ++kk) {
		    if (kk == jj) {
			goto L20;
		    }
		    kl = molkst_1.nfirst[kk - 1];
		    ku = molkst_1.nlast[kk - 1];
		    i__5 = ku;
		    for (k = kl; k <= i__5; ++k) {
			l1 = max(j,k);
			l2 = j + k - l1;
			l = l1 * (l1 - 1) / 2 + l2;
			sum += c[j + i * c_dim1] * c[k + i * c_dim1] * p[l];
/* L10: */
		    }
L20:
/* L30: */
		    ;
		}
	    }
	}
	val[i - 1] = sum * *rhfuhf;
/* L40: */
    }
    s_wsfe(&io___15);
    i__1 = *nocc;
    for (i = 1; i <= i__1; ++i) {
	do_fio(&c__1, (char *)&val[i - 1], (ftnlen)sizeof(doublereal));
    }
    e_wsfe();
    return 0;
} /* molval_ */