/* delri.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 { doublereal dd[107], qq[107], bdd[321] /* was [107][3] */; } multip_; #define multip_1 multip_ struct { doublereal f03[107]; } twoel3_; #define twoel3_1 twoel3_ struct { integer natorb[107]; } natorb_; #define natorb_1 natorb_ struct { doublereal alp3[153]; } alpha3_; #define alpha3_1 alpha3_ struct { char keywrd[80]; } keywrd_; #define keywrd_1 keywrd_ /* Subroutine */ int delri_(doublereal *dg, integer *ni, integer *nj, doublereal *rr, doublereal *del1) { /* Initialized data */ static logical first = TRUE_; /* System generated locals */ doublereal d__1, d__2, d__3, d__4, d__5, d__6, d__7, d__8, d__9, d__10, d__11, d__12, d__13, d__14, d__15, d__16, d__17, d__18, d__19, d__20, d__21, d__22, d__23, d__24, d__25, d__26, d__27, d__28, d__29, d__30, d__31, d__32; /* Builtin functions */ integer i_indx(char *, char *, ftnlen, ftnlen); double sqrt(doublereal); /* Local variables */ static doublereal term, dxdx, dzdz, qxxe, eqxx, qzze, eqzz, a0, dzqxx, qxxdz, dxqxz, qxzdx, dzqzz, qzzdz; static logical mindo3; static doublereal da, db, ee, qa, qb, add, aee, ade, aed, qxxqxx, qxxqyy, qxyqxy, qxxqzz, adq, aqe, aeq, aqd, qzzqxx, qzzqzz, qxzqxz, dze, edz, aqq; /* *********************************************************************** */ /* * */ /* ON INPUT NI = ATOMIC NUMBER OF FIRST ATOM * */ /* NJ = ATOMIC NUMBER OF SECOND ATOM * */ /* RR = INTERATOMIC DISTANCE IN BOHRS * */ /* * */ /* *********************************************************************** */ /* Parameter adjustments */ --dg; /* Function Body */ if (first) { first = TRUE_; mindo3 = i_indx(keywrd_1.keywrd, "MINDO", 80L, 5L) != 0; } a0 = .529167; term = *del1 * 27.21 / (*rr * a0 * a0); da = multip_1.dd[*ni - 1]; db = multip_1.dd[*nj - 1]; qa = multip_1.qq[*ni - 1]; qb = multip_1.qq[*nj - 1]; /* HYDROGEN-HYDROGEN */ /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni - 1] + 1. / multip_1.bdd[*nj - 1]; aee = d__1 * d__1 * .25; /* Computing 2nd power */ d__2 = *rr; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aee), d__3 = d__1; ee = -(*rr) / (d__3 * (d__1 * d__1)); dg[1] = term * ee; if (natorb_1.natorb[*ni - 1] <= 2 && natorb_1.natorb[*nj - 1] <= 2) { return 0; } if (natorb_1.natorb[*ni - 1] <= 2) { goto L10; } /* HEAVY ATOM-HYDROGEN */ /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 106] + 1. / multip_1.bdd[*nj - 1]; ade = d__1 * d__1 * .25; /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 213] + 1. / multip_1.bdd[*nj - 1]; aqe = d__1 * d__1 * .25; /* Computing 2nd power */ d__2 = *rr + da; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + ade), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr - da; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + ade), d__6 = d__4; dze = (*rr + da) / (d__3 * (d__1 * d__1)) - (*rr - da) / (d__6 * (d__4 * d__4)); /* Computing 2nd power */ d__2 = *rr + qa * 2.; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aqe), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr - qa * 2.; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + aqe), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + aqe), d__9 = d__7; qzze = -(*rr + qa * 2.) / (d__3 * (d__1 * d__1)) - (*rr - qa * 2.) / ( d__6 * (d__4 * d__4)) + *rr * 2. / (d__9 * (d__7 * d__7)); /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = qa; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aqe), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + aqe), d__7 = d__5; qxxe = -(*rr * 2.) / (d__4 * (d__1 * d__1)) + *rr * 2. / (d__7 * (d__5 * d__5)); dg[2] = -(term * dze) / 2.; dg[3] = term * (ee + qzze / 4.); dg[4] = term * (ee + qxxe / 4.); if (natorb_1.natorb[*nj - 1] <= 2) { return 0; } /* HYDROGEN-HEAVY ATOM */ L10: /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni - 1] + 1. / multip_1.bdd[*nj + 106]; aed = d__1 * d__1 * .25; /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni - 1] + 1. / multip_1.bdd[*nj + 213]; aeq = d__1 * d__1 * .25; /* Computing 2nd power */ d__2 = *rr - db; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aed), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr + db; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + aed), d__6 = d__4; edz = (*rr - db) / (d__3 * (d__1 * d__1)) - (*rr + db) / (d__6 * (d__4 * d__4)); /* Computing 2nd power */ d__2 = *rr - qb * 2.; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aeq), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr + qb * 2.; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + aeq), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + aeq), d__9 = d__7; eqzz = -(*rr - qb * 2.) / (d__3 * (d__1 * d__1)) - (*rr + qb * 2.) / ( d__6 * (d__4 * d__4)) + *rr * 2. / (d__9 * (d__7 * d__7)); /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aeq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + aeq), d__7 = d__5; eqxx = -(*rr * 2.) / (d__4 * (d__1 * d__1)) + *rr * 2. / (d__7 * (d__5 * d__5)); dg[5] = -(term * edz) / 2.; dg[11] = term * (ee + eqzz / 4.); dg[12] = term * (ee + eqxx / 4.); if (natorb_1.natorb[*ni - 1] <= 2) { return 0; } /* HEAVY ATOM-HEAVY ATOM */ /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 106] + 1. / multip_1.bdd[*nj + 106]; add = d__1 * d__1 * .25; /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 106] + 1. / multip_1.bdd[*nj + 213]; adq = d__1 * d__1 * .25; /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 213] + 1. / multip_1.bdd[*nj + 106]; aqd = d__1 * d__1 * .25; /* Computing 2nd power */ d__1 = 1. / multip_1.bdd[*ni + 213] + 1. / multip_1.bdd[*nj + 213]; aqq = d__1 * d__1 * .25; /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = da - db; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 + add), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr; /* Computing 2nd power */ d__7 = da + db; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 + add), d__8 = d__5; dxdx = -(*rr * 2.) / (d__4 * (d__1 * d__1)) + *rr * 2. / (d__8 * (d__5 * d__5)); /* Computing 2nd power */ d__2 = *rr + da - db; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + add), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr - da + db; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + add), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr - da - db; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + add), d__9 = d__7; /* Computing 2nd power */ d__11 = *rr + da + db; /* Computing 3rd power */ d__10 = sqrt(d__11 * d__11 + add), d__12 = d__10; dzdz = -(*rr + da - db) / (d__3 * (d__1 * d__1)) - (*rr - da + db) / ( d__6 * (d__4 * d__4)) + (*rr - da - db) / (d__9 * (d__7 * d__7)) + (*rr + da + db) / (d__12 * (d__10 * d__10)); /* Computing 2nd power */ d__2 = *rr + da; /* Computing 2nd power */ d__3 = qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + adq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr - da; /* Computing 2nd power */ d__7 = qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 4. + adq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr + da; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + adq), d__11 = d__9; /* Computing 2nd power */ d__13 = *rr - da; /* Computing 3rd power */ d__12 = sqrt(d__13 * d__13 + adq), d__14 = d__12; dzqxx = (*rr + da) * 2. / (d__4 * (d__1 * d__1)) - (*rr - da) * 2. / ( d__8 * (d__5 * d__5)) - (*rr + da) * 2. / (d__11 * (d__9 * d__9)) + (*rr - da) * 2. / (d__14 * (d__12 * d__12)); /* Computing 2nd power */ d__2 = *rr - db; /* Computing 2nd power */ d__3 = qa; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aqd), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr + db; /* Computing 2nd power */ d__7 = qa; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 4. + aqd), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr - db; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + aqd), d__11 = d__9; /* Computing 2nd power */ d__13 = *rr + db; /* Computing 3rd power */ d__12 = sqrt(d__13 * d__13 + aqd), d__14 = d__12; qxxdz = (*rr - db) * 2. / (d__4 * (d__1 * d__1)) - (*rr + db) * 2. / ( d__8 * (d__5 * d__5)) - (*rr - db) * 2. / (d__11 * (d__9 * d__9)) + (*rr + db) * 2. / (d__14 * (d__12 * d__12)); /* Computing 2nd power */ d__2 = *rr + da - qb * 2.; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + adq), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr - da - qb * 2.; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + adq), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr + da + qb * 2.; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + adq), d__9 = d__7; /* Computing 2nd power */ d__11 = *rr - da + qb * 2.; /* Computing 3rd power */ d__10 = sqrt(d__11 * d__11 + adq), d__12 = d__10; /* Computing 2nd power */ d__14 = *rr - da; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + adq), d__15 = d__13; /* Computing 2nd power */ d__17 = *rr + da; /* Computing 3rd power */ d__16 = sqrt(d__17 * d__17 + adq), d__18 = d__16; dzqzz = (*rr + da - qb * 2.) / (d__3 * (d__1 * d__1)) - (*rr - da - qb * 2.) / (d__6 * (d__4 * d__4)) + (*rr + da + qb * 2.) / (d__9 * ( d__7 * d__7)) - (*rr - da + qb * 2.) / (d__12 * (d__10 * d__10)) + (*rr - da) * 2. / (d__15 * (d__13 * d__13)) - (*rr + da) * 2. / (d__18 * (d__16 * d__16)); /* Computing 2nd power */ d__2 = *rr + qa * 2. - db; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aqd), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr + qa * 2. + db; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + aqd), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr - qa * 2. - db; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + aqd), d__9 = d__7; /* Computing 2nd power */ d__11 = *rr - qa * 2. + db; /* Computing 3rd power */ d__10 = sqrt(d__11 * d__11 + aqd), d__12 = d__10; /* Computing 2nd power */ d__14 = *rr - db; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + aqd), d__15 = d__13; /* Computing 2nd power */ d__17 = *rr + db; /* Computing 3rd power */ d__16 = sqrt(d__17 * d__17 + aqd), d__18 = d__16; qzzdz = (*rr + qa * 2. - db) / (d__3 * (d__1 * d__1)) - (*rr + qa * 2. + db) / (d__6 * (d__4 * d__4)) + (*rr - qa * 2. - db) / (d__9 * ( d__7 * d__7)) - (*rr - qa * 2. + db) / (d__12 * (d__10 * d__10)) - (*rr - db) * 2. / (d__15 * (d__13 * d__13)) + (*rr + db) * 2. / (d__18 * (d__16 * d__16)); /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = qa - qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aqq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr; /* Computing 2nd power */ d__7 = qa + qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 4. + aqq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr; /* Computing 2nd power */ d__11 = qa; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + d__11 * d__11 * 4. + aqq), d__12 = d__9; /* Computing 2nd power */ d__14 = *rr; /* Computing 2nd power */ d__15 = qb; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + d__15 * d__15 * 4. + aqq), d__16 = d__13; /* Computing 2nd power */ d__18 = *rr; /* Computing 3rd power */ d__17 = sqrt(d__18 * d__18 + aqq), d__19 = d__17; qxxqxx = -(*rr * 2.) / (d__4 * (d__1 * d__1)) - *rr * 2. / (d__8 * (d__5 * d__5)) + *rr * 4. / (d__12 * (d__9 * d__9)) + *rr * 4. / (d__16 * (d__13 * d__13)) - *rr * 4. / (d__19 * (d__17 * d__17)); /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = qa; /* Computing 2nd power */ d__4 = qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + d__4 * d__4 * 4. + aqq), d__5 = d__1; /* Computing 2nd power */ d__7 = *rr; /* Computing 2nd power */ d__8 = qa; /* Computing 3rd power */ d__6 = sqrt(d__7 * d__7 + d__8 * d__8 * 4. + aqq), d__9 = d__6; /* Computing 2nd power */ d__11 = *rr; /* Computing 2nd power */ d__12 = qb; /* Computing 3rd power */ d__10 = sqrt(d__11 * d__11 + d__12 * d__12 * 4. + aqq), d__13 = d__10; /* Computing 2nd power */ d__15 = *rr; /* Computing 3rd power */ d__14 = sqrt(d__15 * d__15 + aqq), d__16 = d__14; qxxqyy = -(*rr * 4.) / (d__5 * (d__1 * d__1)) + *rr * 4. / (d__9 * (d__6 * d__6)) + *rr * 4. / (d__13 * (d__10 * d__10)) - *rr * 4. / ( d__16 * (d__14 * d__14)); /* Computing 2nd power */ d__2 = *rr - qb * 2.; /* Computing 2nd power */ d__3 = qa; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aqq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr + qb * 2.; /* Computing 2nd power */ d__7 = qa; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 4. + aqq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr - qb * 2.; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + aqq), d__11 = d__9; /* Computing 2nd power */ d__13 = *rr + qb * 2.; /* Computing 3rd power */ d__12 = sqrt(d__13 * d__13 + aqq), d__14 = d__12; /* Computing 2nd power */ d__16 = *rr; /* Computing 2nd power */ d__17 = qa; /* Computing 3rd power */ d__15 = sqrt(d__16 * d__16 + d__17 * d__17 * 4. + aqq), d__18 = d__15; /* Computing 2nd power */ d__20 = *rr; /* Computing 3rd power */ d__19 = sqrt(d__20 * d__20 + aqq), d__21 = d__19; qxxqzz = (*rr - qb * 2.) * -2. / (d__4 * (d__1 * d__1)) - (*rr + qb * 2.) * 2. / (d__8 * (d__5 * d__5)) + (*rr - qb * 2.) * 2. / (d__11 * ( d__9 * d__9)) + (*rr + qb * 2.) * 2. / (d__14 * (d__12 * d__12)) + *rr * 4. / (d__18 * (d__15 * d__15)) - *rr * 4. / (d__21 * ( d__19 * d__19)); /* Computing 2nd power */ d__2 = *rr + qa * 2.; /* Computing 2nd power */ d__3 = qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 4. + aqq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr - qa * 2.; /* Computing 2nd power */ d__7 = qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 4. + aqq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr + qa * 2.; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + aqq), d__11 = d__9; /* Computing 2nd power */ d__13 = *rr - qa * 2.; /* Computing 3rd power */ d__12 = sqrt(d__13 * d__13 + aqq), d__14 = d__12; /* Computing 2nd power */ d__16 = *rr; /* Computing 2nd power */ d__17 = qb; /* Computing 3rd power */ d__15 = sqrt(d__16 * d__16 + d__17 * d__17 * 4. + aqq), d__18 = d__15; /* Computing 2nd power */ d__20 = *rr; /* Computing 3rd power */ d__19 = sqrt(d__20 * d__20 + aqq), d__21 = d__19; qzzqxx = (*rr + qa * 2.) * -2. / (d__4 * (d__1 * d__1)) - (*rr - qa * 2.) * 2. / (d__8 * (d__5 * d__5)) + (*rr + qa * 2.) * 2. / (d__11 * ( d__9 * d__9)) + (*rr - qa * 2.) * 2. / (d__14 * (d__12 * d__12)) + *rr * 4. / (d__18 * (d__15 * d__15)) - *rr * 4. / (d__21 * ( d__19 * d__19)); /* Computing 2nd power */ d__2 = *rr + qa * 2. - qb * 2.; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + aqq), d__3 = d__1; /* Computing 2nd power */ d__5 = *rr + qa * 2. + qb * 2.; /* Computing 3rd power */ d__4 = sqrt(d__5 * d__5 + aqq), d__6 = d__4; /* Computing 2nd power */ d__8 = *rr - qa * 2. - qb * 2.; /* Computing 3rd power */ d__7 = sqrt(d__8 * d__8 + aqq), d__9 = d__7; /* Computing 2nd power */ d__11 = *rr - qa * 2. + qb * 2.; /* Computing 3rd power */ d__10 = sqrt(d__11 * d__11 + aqq), d__12 = d__10; /* Computing 2nd power */ d__14 = *rr - qa * 2.; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + aqq), d__15 = d__13; /* Computing 2nd power */ d__17 = *rr + qa * 2.; /* Computing 3rd power */ d__16 = sqrt(d__17 * d__17 + aqq), d__18 = d__16; /* Computing 2nd power */ d__20 = *rr - qb * 2.; /* Computing 3rd power */ d__19 = sqrt(d__20 * d__20 + aqq), d__21 = d__19; /* Computing 2nd power */ d__23 = *rr + qb * 2.; /* Computing 3rd power */ d__22 = sqrt(d__23 * d__23 + aqq), d__24 = d__22; /* Computing 2nd power */ d__26 = *rr; /* Computing 3rd power */ d__25 = sqrt(d__26 * d__26 + aqq), d__27 = d__25; qzzqzz = -(*rr + qa * 2. - qb * 2.) / (d__3 * (d__1 * d__1)) - (*rr + qa * 2. + qb * 2.) / (d__6 * (d__4 * d__4)) - (*rr - qa * 2. - qb * 2.) / (d__9 * (d__7 * d__7)) - (*rr - qa * 2. + qb * 2.) / (d__12 * (d__10 * d__10)) + (*rr - qa * 2.) * 2. / (d__15 * (d__13 * d__13)) + (*rr + qa * 2.) * 2. / (d__18 * (d__16 * d__16)) + (*rr - qb * 2.) * 2. / (d__21 * (d__19 * d__19)) + (*rr + qb * 2.) * 2. / (d__24 * (d__22 * d__22)) - *rr * 4. / (d__27 * (d__25 * d__25)); /* Computing 2nd power */ d__2 = *rr - qb; /* Computing 2nd power */ d__3 = da - qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 + adq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr + qb; /* Computing 2nd power */ d__7 = da - qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 + adq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr - qb; /* Computing 2nd power */ d__11 = da + qb; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + d__11 * d__11 + adq), d__12 = d__9; /* Computing 2nd power */ d__14 = *rr + qb; /* Computing 2nd power */ d__15 = da + qb; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + d__15 * d__15 + adq), d__16 = d__13; dxqxz = (*rr - qb) * 2. / (d__4 * (d__1 * d__1)) - (*rr + qb) * 2. / ( d__8 * (d__5 * d__5)) - (*rr - qb) * 2. / (d__12 * (d__9 * d__9)) + (*rr + qb) * 2. / (d__16 * (d__13 * d__13)); /* Computing 2nd power */ d__2 = *rr + qa; /* Computing 2nd power */ d__3 = qa - db; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 + aqd), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr - qa; /* Computing 2nd power */ d__7 = qa - db; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 + aqd), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr + qa; /* Computing 2nd power */ d__11 = qa + db; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + d__11 * d__11 + aqd), d__12 = d__9; /* Computing 2nd power */ d__14 = *rr - qa; /* Computing 2nd power */ d__15 = qa + db; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + d__15 * d__15 + aqd), d__16 = d__13; qxzdx = (*rr + qa) * 2. / (d__4 * (d__1 * d__1)) - (*rr - qa) * 2. / ( d__8 * (d__5 * d__5)) - (*rr + qa) * 2. / (d__12 * (d__9 * d__9)) + (*rr - qa) * 2. / (d__16 * (d__13 * d__13)); /* Computing 2nd power */ d__2 = *rr; /* Computing 2nd power */ d__3 = qa - qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 * 2. + aqq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr; /* Computing 2nd power */ d__7 = qa + qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 * 2. + aqq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr; /* Computing 2nd power */ d__11 = qa; /* Computing 2nd power */ d__12 = qb; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + (d__11 * d__11 + d__12 * d__12) * 2. + aqq), d__13 = d__9; qxyqxy = -(*rr * 4.) / (d__4 * (d__1 * d__1)) - *rr * 4. / (d__8 * (d__5 * d__5)) + *rr * 8. / (d__13 * (d__9 * d__9)); /* Computing 2nd power */ d__2 = *rr + qa - qb; /* Computing 2nd power */ d__3 = qa - qb; /* Computing 3rd power */ d__1 = sqrt(d__2 * d__2 + d__3 * d__3 + aqq), d__4 = d__1; /* Computing 2nd power */ d__6 = *rr + qa + qb; /* Computing 2nd power */ d__7 = qa - qb; /* Computing 3rd power */ d__5 = sqrt(d__6 * d__6 + d__7 * d__7 + aqq), d__8 = d__5; /* Computing 2nd power */ d__10 = *rr - qa - qb; /* Computing 2nd power */ d__11 = qa - qb; /* Computing 3rd power */ d__9 = sqrt(d__10 * d__10 + d__11 * d__11 + aqq), d__12 = d__9; /* Computing 2nd power */ d__14 = *rr - qa + qb; /* Computing 2nd power */ d__15 = qa - qb; /* Computing 3rd power */ d__13 = sqrt(d__14 * d__14 + d__15 * d__15 + aqq), d__16 = d__13; /* Computing 2nd power */ d__18 = *rr + qa - qb; /* Computing 2nd power */ d__19 = qa + qb; /* Computing 3rd power */ d__17 = sqrt(d__18 * d__18 + d__19 * d__19 + aqq), d__20 = d__17; /* Computing 2nd power */ d__22 = *rr + qa + qb; /* Computing 2nd power */ d__23 = qa + qb; /* Computing 3rd power */ d__21 = sqrt(d__22 * d__22 + d__23 * d__23 + aqq), d__24 = d__21; /* Computing 2nd power */ d__26 = *rr - qa - qb; /* Computing 2nd power */ d__27 = qa + qb; /* Computing 3rd power */ d__25 = sqrt(d__26 * d__26 + d__27 * d__27 + aqq), d__28 = d__25; /* Computing 2nd power */ d__30 = *rr - qa + qb; /* Computing 2nd power */ d__31 = qa + qb; /* Computing 3rd power */ d__29 = sqrt(d__30 * d__30 + d__31 * d__31 + aqq), d__32 = d__29; qxzqxz = (*rr + qa - qb) * -2. / (d__4 * (d__1 * d__1)) + (*rr + qa + qb) * 2. / (d__8 * (d__5 * d__5)) + (*rr - qa - qb) * 2. / (d__12 * ( d__9 * d__9)) - (*rr - qa + qb) * 2. / (d__16 * (d__13 * d__13)) + (*rr + qa - qb) * 2. / (d__20 * (d__17 * d__17)) - (*rr + qa + qb) * 2. / (d__24 * (d__21 * d__21)) - (*rr - qa - qb) * 2. / ( d__28 * (d__25 * d__25)) + (*rr - qa + qb) * 2. / (d__32 * (d__29 * d__29)); dg[6] = term * dzdz / 4.; dg[7] = term * dxdx / 4.; dg[8] = -term * (edz / 2. + qzzdz / 8.); dg[9] = -term * (edz / 2. + qxxdz / 8.); dg[10] = -(term * qxzdx) / 8.; dg[13] = -term * (dze / 2. + dzqzz / 8.); dg[14] = -term * (dze / 2. + dzqxx / 8.); dg[15] = -(term * dxqxz) / 8.; dg[16] = term * (ee + eqzz / 4. + qzze / 4. + qzzqzz / 16.); dg[17] = term * (ee + eqzz / 4. + qxxe / 4. + qxxqzz / 16.); dg[18] = term * (ee + eqxx / 4. + qzze / 4. + qzzqxx / 16.); dg[19] = term * (ee + eqxx / 4. + qxxe / 4. + qxxqxx / 16.); dg[20] = term * qxzqxz / 16.; dg[21] = term * (ee + eqxx / 4. + qxxe / 4. + qxxqyy / 16.); dg[22] = term * (qxxqxx - qxxqyy) / 32.; return 0; } /* delri_ */