/* ijkl.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 xy[10000] /* was [10][10][10][10] */; } xyijkl_; #define xyijkl_1 xyijkl_ struct { real wj[219386], wk[219386]; } wmatrx_; #define wmatrx_1 wmatrx_ /* Subroutine */ int ijkl_(integer *i1, integer *i2, integer *j1, integer *j2, doublereal *elem, doublereal *a1, integer *mdim) { /* System generated locals */ integer a1_dim1, a1_offset; /* Local variables */ extern doublereal spcg_(doublereal *, doublereal *, doublereal *, doublereal *, doublereal *, real *); #define w ((doublereal *)&wmatrx_1) static doublereal x, y, z; /* 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 */ /* *********************************************************************** */ /* IJKL FILLS THE TWO-ELECTRON MATRIX XY WITH REPULSION INTEGRALS. */ /* XY(I,J,K,L) IS THE REPULSION BETWEEN ONE ELECTRON IN */ /* M.O.S I AND J AND AN ELECTRON IN M.O.S K AND L. */ /* */ /* *********************************************************************** */ /* Parameter adjustments */ a1_dim1 = *mdim; a1_offset = a1_dim1 + 1; a1 -= a1_offset; /* Function Body */ if (xyijkl_1.xy[*i1 + (*j1 + (*i2 + *j2 * 10) * 10) * 10 - 1111] == 100.) { x = spcg_(&a1[*i1 * a1_dim1 + 1], &a1[*j1 * a1_dim1 + 1], &a1[*i2 * a1_dim1 + 1], &a1[*j2 * a1_dim1 + 1], w, wmatrx_1.wj); /* # WRITE(6,'(4I6,F13.6)')I1,J1,I2,J2,X */ xyijkl_1.xy[*i1 + (*j1 + (*i2 + *j2 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*i1 + (*j1 + (*j2 + *i2 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*j1 + (*i1 + (*i2 + *j2 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*j1 + (*i1 + (*j2 + *i2 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*i2 + (*j2 + (*i1 + *j1 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*i2 + (*j2 + (*j1 + *i1 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*j2 + (*i2 + (*i1 + *j1 * 10) * 10) * 10 - 1111] = x; xyijkl_1.xy[*j2 + (*i2 + (*j1 + *i1 * 10) * 10) * 10 - 1111] = x; } if (xyijkl_1.xy[*i1 + (*i2 + (*j1 + *j2 * 10) * 10) * 10 - 1111] == 100.) { z = spcg_(&a1[*i1 * a1_dim1 + 1], &a1[*i2 * a1_dim1 + 1], &a1[*j1 * a1_dim1 + 1], &a1[*j2 * a1_dim1 + 1], w, wmatrx_1.wj); /* # WRITE(6,'(4I6,F13.6)')I1,I2,J1,J2,Z */ xyijkl_1.xy[*i1 + (*i2 + (*j1 + *j2 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*i1 + (*i2 + (*j2 + *j1 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*i2 + (*i1 + (*j1 + *j2 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*i2 + (*i1 + (*j2 + *j1 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*j1 + (*j2 + (*i1 + *i2 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*j1 + (*j2 + (*i2 + *i1 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*j2 + (*j1 + (*i1 + *i2 * 10) * 10) * 10 - 1111] = z; xyijkl_1.xy[*j2 + (*j1 + (*i2 + *i1 * 10) * 10) * 10 - 1111] = z; } if (xyijkl_1.xy[*i1 + (*j2 + (*i2 + *j1 * 10) * 10) * 10 - 1111] == 100.) { y = spcg_(&a1[*i1 * a1_dim1 + 1], &a1[*j2 * a1_dim1 + 1], &a1[*i2 * a1_dim1 + 1], &a1[*j1 * a1_dim1 + 1], w, wmatrx_1.wj); /* # WRITE(6,'(4I6,F13.6)')I1,J2,I2,J1,Y */ xyijkl_1.xy[*i1 + (*j2 + (*i2 + *j1 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*i1 + (*j2 + (*j1 + *i2 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*j2 + (*i1 + (*i2 + *j1 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*j2 + (*i1 + (*j1 + *i2 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*i2 + (*j1 + (*i1 + *j2 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*i2 + (*j1 + (*j2 + *i1 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*j1 + (*i2 + (*i1 + *j2 * 10) * 10) * 10 - 1111] = y; xyijkl_1.xy[*j1 + (*i2 + (*j2 + *i1 * 10) * 10) * 10 - 1111] = y; } x = xyijkl_1.xy[*i1 + (*j1 + (*i2 + *j2 * 10) * 10) * 10 - 1111]; y = xyijkl_1.xy[*i1 + (*j2 + (*j1 + *i2 * 10) * 10) * 10 - 1111]; *elem = x - y; return 0; } /* ijkl_ */ #undef w